diff --git a/Project.toml b/Project.toml index 8ab6fcd4..fbbc728a 100644 --- a/Project.toml +++ b/Project.toml @@ -5,6 +5,7 @@ version = "0.2.0" [deps] AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a" +Clustering = "aaaa29a8-35af-508c-8bc3-b662a17a0fe5" Determinantal = "2673d5e8-682c-11e9-2dfd-471b09c6c819" Distributions = "31c24e10-a181-5473-b8eb-7969acd0382f" Flux = "587475ba-b771-5e3f-ad9e-33799f191a9c" diff --git a/examples/DFT-subsampling/DPP_training/Hf/HfO2FPOD_training_analysis.pod b/examples/DFT-subsampling/DPP_training/Hf/HfO2FPOD_training_analysis.pod new file mode 100644 index 00000000..ae6cbb2c --- /dev/null +++ b/examples/DFT-subsampling/DPP_training/Hf/HfO2FPOD_training_analysis.pod @@ -0,0 +1,51987 @@ +# Hf128_MC_rattled_mp100_form_sorted.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 1 128 2870.61897 -912.1818508 -910.5505165 0.0127447992 8.499236318 8.106113304 0.09117938406 + 2 128 2814.168994 -911.6451153 -910.0712213 0.01229604726 8.977616212 8.605126413 0.09010259618 + 3 128 2978.528344 -909.5321485 -908.2431925 0.01006996907 9.111799115 8.813197244 0.09914014894 + 4 128 2747.159798 -907.9811256 -906.6811923 0.01015572914 11.53488761 11.27544412 0.09959490191 + 5 128 2991.21416 -907.3929585 -906.4389344 0.007453313593 10.57306921 10.2457596 0.1007579864 + 6 128 2806.849484 -907.384345 -906.3286765 0.008247410094 12.78115711 12.37912042 0.1007552399 + 7 128 2731.816127 -907.3987422 -906.1165782 0.01001690634 11.69985928 11.45951065 0.09974556161 + 8 128 2780.743917 -906.715115 -905.6789808 0.008094798393 13.09642783 12.71354037 0.1005909969 + 9 128 3026.574915 -906.5403279 -905.6668119 0.00682434384 10.15025968 9.877780203 0.1000234098 + 10 128 2759.094439 -906.0246617 -905.0063568 0.007955507127 13.36009326 13.00006461 0.100493887 + 11 128 3056.741027 -905.6216132 -904.830196 0.006182946867 9.791536021 9.573493841 0.09936902993 + 12 128 2859.939325 -905.3188617 -904.608621 0.005548755476 14.04868509 13.61334372 0.1102459041 + 13 128 2910.569683 -903.5538461 -903.1550079 0.003115922809 14.47518928 14.04605861 0.1123190116 + 14 128 2891.432834 -903.4605287 -903.0495408 0.003210842357 14.76924324 14.3290037 0.1128008746 + 15 128 3119.326215 -903.1953497 -902.6043355 0.004617298576 9.058040601 8.967615132 0.09793638854 + 16 128 3066.768714 -903.0227165 -902.5916969 0.003367340615 11.20538633 11.02133541 0.107641862 + 17 128 3067.21107 -903.0085567 -902.5786683 0.003358503135 11.19943651 11.0163445 0.1076328546 + 18 128 3164.022522 -901.0693238 -900.6370503 0.0033771366 8.547386944 8.559674025 0.09691632617 + 19 128 3063.511676 -898.4709851 -898.4855957 0.0001141452801 14.19604979 14.03818654 0.1119374236 + 20 128 2778.231682 -896.9934511 -896.7946852 0.001552858208 19.1174334 18.71574324 0.1183228669 + 21 128 3076.312907 -896.4028406 -896.7325671 0.002575988289 15.03034315 14.91338032 0.113746884 + 22 128 3223.073939 -896.0311312 -896.0591174 0.0002186421704 9.185413218 9.39272845 0.1038809598 + 23 128 3015.256838 -895.5687693 -896.0317689 0.003617184278 17.36040533 17.11871433 0.1198830629 + 24 128 3284.524996 -896.1038306 -895.7409147 0.002835280778 4.9694119 5.177699379 0.08377544955 + 25 128 3075.434883 -894.5765974 -895.1249332 0.004283873226 16.22284944 16.09850612 0.117943455 + 26 128 3275.050025 -894.5676316 -894.5326325 0.0002734301959 7.34731162 7.63122456 0.09436688746 + 27 128 2839.808042 -894.0999797 -894.4093481 0.002416940689 20.87219545 20.47666149 0.1258750143 + 28 128 3189.792702 -893.9429713 -894.2267665 0.002217149856 12.20798251 12.36230018 0.1088857679 + 29 128 2716.589347 -894.039681 -893.8228334 0.001694122431 20.26927282 19.92648849 0.1209663485 + 30 128 3172.30153 -893.2343345 -893.7455183 0.003993623474 13.41940013 13.52809468 0.1108157047 + 31 128 2919.793315 -892.5396178 -893.0653929 0.004107617893 21.44730866 21.04704566 0.1313097068 + 32 128 3079.730564 -891.9600408 -892.6510768 0.005398718712 18.05814912 17.86875368 0.1256363566 + 33 128 3273.350199 -891.8914606 -892.2797743 0.003033700989 9.279112084 9.612715157 0.1036661053 + 34 128 3196.226466 -890.6702904 -891.4170112 0.005833756616 14.05910791 14.22523678 0.1146653478 + 35 128 2842.909335 -890.7943672 -891.2653325 0.003679416517 23.19105985 22.78599672 0.1343149473 + 36 128 3004.066498 -890.3655077 -891.1244655 0.005929357301 20.81092585 20.50272046 0.1337262112 + 37 128 3158.705426 -889.8806051 -890.6773495 0.006224565725 16.50647362 16.4855216 0.1230452194 + 38 128 3118.363444 -888.8444795 -889.7341838 0.006950814812 18.37361438 18.26067098 0.1285066416 + 39 128 2868.494827 -888.6555595 -889.2825298 0.00489820521 23.9334111 23.53023056 0.1407809157 + 40 128 3225.183933 -887.3545761 -888.2381934 0.006903260575 15.2689689 15.40528729 0.1211078457 + 41 128 3180.930424 -887.0352672 -887.9981294 0.007522361102 17.11738347 17.13886639 0.1259819313 + 42 128 2815.901533 -886.8115397 -887.3828015 0.004462983447 25.2174762 24.826948 0.1439254561 + 43 128 3205.075016 -886.1719703 -887.1613666 0.007729658562 16.64812452 16.7244179 0.1251204685 + 44 128 2925.610712 -883.2044083 -884.1423087 0.007327347277 26.35984463 26.11141693 0.1429783937 + 45 128 2748.583742 -883.380529 -883.8525841 0.003687930333 26.93103781 26.59969247 0.1495580363 + 46 128 2909.955164 -882.8394719 -883.7642079 0.007224499883 26.77265869 26.52179678 0.1437282235 + 47 128 2883.039174 -882.0750929 -882.9758797 0.007037397151 27.49264104 27.24392737 0.1451682922 + 48 128 3023.284 -880.3873634 -881.3025588 0.007149963661 25.73708579 25.66856076 0.1412823533 + 49 128 3108.473413 -880.0210589 -881.0099216 0.00772548935 23.59527385 23.59919056 0.1372405673 + 50 128 2965.239128 -879.8013079 -880.6567993 0.006683526866 27.27148307 27.18695469 0.1442426381 + 51 128 3142.820884 -879.4962093 -880.5097184 0.007918039881 22.76828703 22.81412013 0.1357715916 + 52 128 3031.145176 -877.4595357 -878.0923167 0.004943601845 27.0894449 26.91819546 0.1434426652 + 53 128 3028.602251 -877.4478181 -878.0778125 0.004921831145 27.15641304 26.98507322 0.1435734307 + 54 128 3012.089689 -877.3395563 -877.9511178 0.004777823894 27.59410763 27.413833 0.1444727004 + 55 128 2985.544774 -877.0464876 -877.6265626 0.004531836155 28.30784419 28.12534204 0.1459405018 + 56 128 2854.864867 -876.5757002 -877.2839588 0.005533270235 30.3676451 30.34611824 0.1516135603 + 57 128 2837.890052 -875.8126941 -876.4916333 0.005304213033 30.86640263 30.86579249 0.152969712 + 58 128 3005.816932 -875.1283594 -875.7280637 0.00468518926 28.74582727 28.64301318 0.1478957648 + 59 128 3229.186788 -874.7339323 -875.5224226 0.006160080505 22.2199996 22.2761676 0.1341376461 + 60 128 3169.941283 -874.4592169 -875.2055953 0.005831080947 24.47866771 24.50992274 0.1406954999 + 61 128 3281.472033 -872.9621884 -873.7664023 0.006282921227 21.05036308 21.19363536 0.1324086305 + 62 128 3290.195843 -872.6294443 -873.4349173 0.006292758574 20.86001451 21.01820019 0.1321800973 + 63 128 3020.768033 -872.557246 -873.1027043 0.004261393251 29.96242279 29.76037826 0.1490602397 + 64 128 3020.391521 -872.5533561 -873.0983593 0.004257838093 29.97295544 29.77126001 0.1490899027 + 65 128 3152.234416 -872.2399886 -872.9036405 0.005184780258 26.46250116 26.35253484 0.141542096 + 66 128 2838.858488 -872.5297543 -872.8746913 0.002694820106 32.49593067 32.41987207 0.1559647478 + 67 128 3219.434718 -869.9284282 -870.5547769 0.004893349156 25.10443647 25.2761794 0.1440044476 + 68 128 2904.408023 -869.8791047 -870.2502193 0.002899332687 33.36397551 33.21834835 0.1585947987 + 69 128 3146.474756 -869.5591624 -870.1555186 0.004659033421 27.51187219 27.69807909 0.1496412749 + 70 128 2880.608068 -869.3843395 -869.6946932 0.002424638309 34.31248172 34.3116697 0.1629684643 + 71 128 2939.983067 -869.2896355 -869.6428935 0.002759827657 32.85053577 32.93727201 0.1625253028 + 72 128 2769.474414 -868.4861975 -868.653945 0.001310527145 34.64269946 34.70546907 0.1621032948 + 73 128 2935.379624 -867.0573825 -867.3786685 0.002510046392 33.67628519 33.82036471 0.1648183078 + 74 128 2764.073872 -865.3264107 -865.4591335 0.001036897216 36.07606691 36.26146906 0.1656607578 + 75 128 2775.451004 -858.1642045 -858.4298457 0.002075322245 40.29623725 40.35777062 0.1786323056 + 76 128 2821.632453 -856.4512766 -857.3786539 0.00724513533 40.82118813 40.30660589 0.1777245607 +# Hf128_MC_rattled_mp103_form_sorted.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 77 128 2931.583306 -921.078555 -920.8825131 0.001531577087 14.85939873 17.19457947 0.1465788888 + 78 128 2875.46837 -921.1653193 -920.1898541 0.007620821906 15.82038508 18.19972097 0.1498053721 + 79 128 2967.28636 -918.2515671 -918.0485967 0.001585706356 15.66015697 17.95918782 0.1488556635 + 80 128 2993.510539 -917.8457089 -917.987059 0.00110429737 15.19721981 17.48940749 0.1475749184 + 81 128 3004.941254 -910.8874315 -910.26682 0.004848527088 19.42737863 21.66110634 0.1525656768 + 82 128 3042.459383 -903.7446554 -902.5467466 0.00935866275 22.03681283 24.27298068 0.1551829389 + 83 128 2855.509679 -902.2821955 -898.5650757 0.0290399991 27.14632873 29.84334992 0.1863602419 + 84 128 3038.071204 -899.4234501 -897.8441062 0.01233862421 25.15069703 27.44232412 0.1609926318 + 85 128 3156.465957 -896.6789749 -896.3450281 0.002608959574 21.86076254 23.72230001 0.1520163896 + 86 128 3019.545115 -890.8068367 -888.4523015 0.01839480639 28.40195514 30.08727054 0.1606305508 + 87 128 2970.218254 -883.9959357 -880.8178912 0.02482847266 32.45496788 33.74875588 0.1741498069 + 88 128 2882.932859 -882.3282558 -877.3078023 0.03922229289 34.94573699 36.35177715 0.1774175012 +# Hf128_MC_rattled_random_form_sorted.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 89 128 3645.477875 -704.8230474 -703.9776084 0.006604992235 65.79979352 66.61054433 0.2264357372 + 90 128 3715.75544 -697.4299763 -694.8580111 0.02009347822 67.53054556 68.35666016 0.2406418088 + 91 128 3612.176454 -690.235939 -686.7406277 0.02730711988 78.40967096 79.49286167 0.2767922446 + 92 128 3777.901513 -689.1652396 -685.5660588 0.02811859997 74.82940791 75.54597734 0.2438859316 + 93 128 3310.197636 -686.4468109 -685.2160342 0.009615442667 76.55889454 76.55307763 0.2815606004 + 94 128 3525.398592 -682.4469785 -681.6865409 0.005940918559 74.39406188 75.67258687 0.2716276529 + 95 128 3718.433076 -684.493313 -681.6397523 0.02229344306 72.789297 73.57445642 0.2457541847 + 96 128 3355.026273 -684.1018491 -681.6168323 0.01941419408 74.82797625 75.75049725 0.2842325773 + 97 128 3191.920499 -683.9003729 -680.8684313 0.02368704398 80.75728081 80.76066816 0.2804380427 + 98 128 3258.584847 -680.1578356 -679.0149731 0.008928613535 81.60170178 81.38509321 0.2467841256 + 99 128 3241.092141 -678.2223066 -677.3137739 0.007097911577 81.70858652 82.1199445 0.2849899089 + 100 128 3440.21209 -679.9279103 -677.0632625 0.02238006072 80.7034539 81.16496773 0.2772712215 + 101 128 3158.792236 -678.1283499 -676.9162137 0.009469814164 84.45558636 84.77096922 0.2495472526 + 102 128 3780.472535 -678.4130463 -676.7696631 0.01283893123 77.8513691 78.70169812 0.2739135792 + 103 128 3631.10754 -672.9145551 -671.8259347 0.008504846653 76.52183558 76.6203322 0.2714686438 + 104 128 3316.636896 -674.6116551 -671.2050259 0.02661429035 84.42711697 86.16686138 0.2770317369 + 105 128 3233.913623 -673.0661583 -670.9704058 0.01637306681 89.00530203 88.2027721 0.3008314204 + 106 128 3435.941224 -671.4068191 -670.3387743 0.008344099949 84.00084998 84.88768498 0.2850389149 + 107 128 3211.427019 -672.5573369 -670.1431729 0.01886065609 87.88884412 89.43742714 0.2894500648 + 108 128 3410.439154 -671.6631074 -669.171858 0.01946288647 80.25162523 81.01662846 0.2709557615 + 109 128 3711.30318 -671.7110064 -668.9435263 0.02162093868 68.78566575 69.89593012 0.2889496885 + 110 128 3542.883514 -670.1051322 -668.8992441 0.009421000658 78.53658354 78.94472897 0.2732412983 + 111 128 3307.548497 -672.0996757 -668.4528951 0.02849047352 83.38146012 84.34128859 0.2687676718 + 112 128 3745.349143 -671.1045732 -668.1598369 0.02300575233 77.93306264 78.8795594 0.263020015 + 113 128 3688.6442 -670.9900362 -667.7962011 0.02495183626 78.12198624 79.67964285 0.2560777997 + 114 128 3294.664947 -668.1223953 -667.3962999 0.005672619933 89.94707538 89.71589932 0.2709162472 + 115 128 3479.304245 -669.3603724 -667.2268405 0.01666821833 85.4684221 85.97053228 0.2649936439 + 116 128 3684.625659 -669.3486044 -667.0031667 0.01832373213 76.00664945 76.79588056 0.2613042577 + 117 128 3215.117956 -668.3202967 -666.3746175 0.01520061847 85.3523488 86.18258618 0.2679274237 + 118 128 3156.964109 -669.1277057 -665.769503 0.02623595881 90.57804814 91.46080466 0.282919866 + 119 128 3163.500089 -668.8389624 -664.8513706 0.03115306118 83.45795821 84.89290469 0.2895386121 + 120 128 3358.14355 -667.0928886 -664.6658622 0.018961144 92.84566235 93.04089647 0.2660871983 + 121 128 2947.353294 -670.0365294 -664.6108338 0.04238824645 96.61925552 96.67478131 0.2989141545 + 122 128 3332.160594 -666.6583394 -664.0052549 0.0207272221 86.7585417 86.86657907 0.2755586459 + 123 128 3154.989499 -666.4985402 -663.2852133 0.02510411671 90.2718414 90.50279171 0.2773003345 + 124 128 3501.029297 -662.2340062 -661.1859017 0.008188316093 82.23166094 83.25081882 0.2791616134 + 125 128 3218.569119 -663.9344111 -660.372087 0.02783065698 83.82596 83.71963224 0.2838175616 + 126 128 3413.53019 -662.8376907 -659.9745239 0.02236849021 89.9209617 89.50195822 0.2796036436 + 127 128 3263.80173 -662.1025708 -659.4144916 0.02100061831 88.85360143 88.50591074 0.3006781403 + 128 128 3623.132457 -661.8683513 -658.5182496 0.02617266973 79.41455724 79.8936792 0.2807486908 + 129 128 3464.199446 -660.6747292 -658.2507603 0.01893725666 97.79677979 98.05507419 0.2569769195 + 130 128 3659.808408 -661.1491966 -657.8771109 0.02556316998 81.96639017 83.64742771 0.2629637153 + 131 128 3540.88864 -660.3245831 -657.0350753 0.02569927977 84.15515827 85.04586552 0.2689093543 + 132 128 3755.149178 -661.7849972 -657.0308869 0.03714148653 79.24063693 80.5295935 0.2743985024 + 133 128 3368.089432 -659.8201026 -656.9369 0.02252502046 89.89005546 90.3075195 0.2893834242 + 134 128 3604.805735 -658.1981295 -656.8194496 0.01077093722 82.96377113 84.86269873 0.2836105965 + 135 128 3108.25938 -660.0433395 -656.4831362 0.02781408818 90.25041259 89.45635043 0.2994124564 + 136 128 3207.683661 -657.3006521 -655.6739058 0.01270895518 82.20941638 82.60394173 0.2816034258 + 137 128 3551.81761 -657.45743 -655.0868857 0.01851987767 83.19275988 84.81460542 0.2861519944 + 138 128 3388.559006 -657.2381237 -654.5083665 0.02132622829 90.11126862 91.21879949 0.2820523471 + 139 128 3579.310993 -657.2980607 -654.5025074 0.02184025996 83.72816179 85.60169347 0.2737051832 + 140 128 3739.306888 -656.0782031 -653.4189805 0.02077517665 76.70811771 78.39181013 0.270012623 + 141 128 3460.929328 -655.4333009 -653.3097698 0.01659008675 84.83298372 85.99373962 0.2920803277 + 142 128 3068.04831 -656.3476495 -653.1061079 0.02532454338 90.3798692 90.50125932 0.3138443172 + 143 128 3084.927061 -657.7511195 -652.3099846 0.04250886619 95.4656687 95.10139707 0.3120646718 + 144 128 3465.971983 -654.3035439 -652.2395576 0.01612489256 86.73678276 87.10750775 0.2780364721 + 145 128 3027.069539 -653.8798202 -652.2213948 0.01295644808 90.07116008 90.1771449 0.3187639569 + 146 128 3585.533349 -657.578891 -652.2048552 0.04198465468 79.55789951 81.09397372 0.3163870717 + 147 128 3115.520006 -654.7128995 -652.069733 0.02064973834 99.41356773 99.28988272 0.3125151014 + 148 128 3182.497808 -655.2465304 -651.8780308 0.02631640277 93.38683948 93.2331364 0.299190881 + 149 128 3070.774921 -653.0376589 -651.4457327 0.01243692373 94.58080021 92.8953521 0.3236632383 + 150 128 3525.03823 -653.9451568 -651.1529453 0.02181415251 87.56095913 88.6805119 0.3044891005 + 151 128 3752.489978 -655.3627074 -651.0792226 0.03346472523 81.42338933 83.36139431 0.2693433065 + 152 128 3061.893227 -653.6788912 -651.0263664 0.02072285051 90.74830255 89.9491353 0.3200594774 + 153 128 3147.783246 -652.6414281 -650.9855256 0.0129367385 94.97412841 94.61363074 0.3033473686 + 154 128 3272.912036 -653.0288603 -650.3871692 0.02063821202 90.77216226 90.79140555 0.2947335728 + 155 128 3602.075871 -652.0219538 -649.2766378 0.02144778155 91.88930242 92.72403831 0.2841656923 + 156 128 3577.640387 -651.8139755 -648.7984429 0.02355884841 79.41818343 80.4015228 0.2725971832 + 157 128 3394.355753 -650.1542205 -647.7266478 0.01896541156 93.61976467 95.4337924 0.2869031446 + 158 128 3223.344133 -650.5899507 -647.5862097 0.0234667262 92.43236871 92.98750482 0.2820396521 + 159 128 3295.79727 -649.4789426 -647.2369424 0.01751562663 90.56458838 90.44425873 0.2744401098 + 160 128 3635.979659 -648.398925 -647.236642 0.009080336425 86.76254784 87.40759484 0.2706063194 + 161 128 3279.37365 -651.3541885 -647.208044 0.03239175406 94.78034451 94.81262147 0.3025599443 + 162 128 3102.185347 -649.3468736 -645.8066425 0.02765805571 99.98875587 100.0057105 0.3154021171 + 163 128 3782.715573 -648.4547454 -645.4172592 0.02373036104 84.69378108 85.16681592 0.2748097957 + 164 128 3497.869924 -648.196403 -645.0664174 0.02445301311 84.91439421 85.87804068 0.301087292 + 165 128 3690.741198 -647.588237 -644.7109447 0.02247884578 82.77695194 84.47086568 0.2992270242 + 166 128 3177.867545 -647.6669587 -644.2248099 0.02689178746 93.80815247 93.68131716 0.3137464748 + 167 128 2959.625201 -648.119831 -643.8430828 0.03341209569 95.42462782 93.85247821 0.3414606922 + 168 128 3171.566397 -647.8788441 -643.7916306 0.03193135557 90.65240697 89.8347163 0.3146641916 + 169 128 3497.586427 -646.5406032 -642.8884838 0.02853218317 86.85911558 88.32648461 0.2763673136 + 170 128 3377.370539 -644.8778878 -642.6365674 0.01751031502 91.31803375 92.43392543 0.3053405979 + 171 128 3553.725271 -645.4224763 -642.4754603 0.02302356297 90.13020542 90.87634176 0.2670476422 + 172 128 3503.497667 -643.419627 -642.4603921 0.007494022752 92.05470903 91.67398583 0.2914535663 + 173 128 3668.634683 -644.9951364 -641.9613387 0.02370154432 84.90255579 86.08738992 0.2942209702 + 174 128 3574.269933 -642.6039695 -641.1582697 0.01129452983 86.16836911 87.0209993 0.3024243216 + 175 128 2934.247492 -644.257271 -640.7871159 0.0271105861 93.4911205 92.43765884 0.3383322844 + 176 128 2936.776072 -644.5029886 -640.5825604 0.03062834553 100.7797535 100.6374181 0.3447389102 + 177 128 3281.822961 -643.1508436 -640.3048714 0.02223415729 94.16869942 95.63379428 0.3255497008 + 178 128 3545.326115 -642.0332573 -639.6701769 0.01846156512 90.35975653 90.50301519 0.3058804025 + 179 128 3086.494048 -642.4617804 -638.6375876 0.02987650593 98.68161646 97.91023869 0.3149800398 + 180 128 3064.15667 -643.33877 -638.6232834 0.03683973894 96.72154366 96.21861191 0.3108362795 + 181 128 3168.666045 -640.8149577 -637.3341055 0.02719415759 98.69752042 97.79556352 0.3204159771 + 182 128 3023.680337 -641.8667798 -637.1803183 0.03661298077 100.680354 101.4922591 0.32515555 + 183 128 3611.344201 -640.9142165 -636.9266445 0.03115290559 85.39827248 87.39136751 0.2924617148 + 184 128 3002.702986 -641.3838583 -636.842888 0.03547633021 90.27523458 89.96735786 0.3383329158 + 185 128 2958.118796 -641.3117954 -636.7941533 0.03529407895 92.13623798 92.97114592 0.3272727252 + 186 128 3620.455483 -641.7921643 -636.1724692 0.04390386795 89.84835786 91.40203306 0.3119037674 + 187 128 2933.106543 -641.3353131 -636.0171159 0.04154841616 93.74006763 92.83256259 0.3460465602 + 188 128 3394.647987 -637.0596427 -634.5828172 0.01935019917 99.59167208 100.2829818 0.2959413408 + 189 128 2996.646862 -639.4212845 -633.7709945 0.04414289062 100.3124967 100.0107778 0.3091518848 + 190 128 3123.426561 -637.8343001 -633.5257761 0.03366034377 104.1923897 103.6255411 0.3277749522 + 191 128 3166.209358 -636.8721899 -633.4112705 0.027038433 95.65775621 94.80098388 0.3098188535 + 192 128 3470.228758 -635.1427702 -632.6591342 0.01940340599 89.75320194 91.29713193 0.2882802612 + 193 128 3566.284568 -633.9572387 -631.4075698 0.01991928871 94.10879293 93.63499921 0.3019967142 + 194 128 3588.916834 -633.5971238 -631.0957738 0.01954179668 92.24327294 92.16081821 0.3235965416 + 195 128 3446.686602 -632.74541 -629.0520358 0.02885448608 92.97783843 94.91012789 0.3016249214 + 196 128 3046.67717 -631.767996 -628.5693439 0.02498946953 103.6008977 102.4670624 0.31483509 + 197 128 3002.888024 -630.7929479 -627.6969649 0.02418736685 98.38639389 97.14265244 0.3490931792 + 198 128 3289.352718 -627.7144214 -625.7757087 0.01514619319 102.5980646 103.2477213 0.2988477452 + 199 128 2975.402078 -628.6062589 -624.9308238 0.02871433683 98.44339255 98.12062775 0.342441401 + 200 128 3072.745107 -628.5522966 -623.8401953 0.03681329148 97.30079115 97.24465711 0.3129754881 + 201 128 2973.799385 -628.1554154 -623.5704406 0.03582011558 109.215871 109.3642812 0.3479025155 + 202 128 3179.068709 -626.0735751 -622.5875117 0.02723487047 94.46446753 93.88031236 0.3104844576 + 203 128 3482.421793 -624.3722794 -621.4808705 0.02258913178 92.63538297 92.21186175 0.293948916 + 204 128 2920.036228 -626.7041342 -620.32709 0.04982065788 101.6788376 101.5051603 0.3416509143 + 205 128 2944.81832 -623.2031941 -617.2874738 0.04621656428 98.16761701 97.45413391 0.3269518541 + 206 128 3168.217412 -619.8234725 -615.4866066 0.0338817649 101.8918617 103.0725774 0.3071295156 + 207 128 2983.737731 -617.1333841 -612.2327552 0.03828616327 105.6781383 103.129073 0.3575842964 + 208 128 2970.456631 -613.8698168 -609.3393383 0.03539436396 109.9672608 109.3238242 0.3194873571 + 209 128 3529.174677 -610.5074033 -608.724836 0.01392630747 92.48117144 93.92329728 0.3437603844 + 210 128 2987.638381 -609.6951874 -607.2265747 0.01928603654 109.3253391 107.5882279 0.3617345259 + 211 128 2961.146521 -610.8958158 -605.7367059 0.04030554649 98.38673573 97.66028809 0.359328806 + 212 128 2937.633691 -589.1266897 -584.2961 0.03773898196 109.0631663 107.9419647 0.3690431521 +# Hf2_gas_form_sorted.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 213 2 7999.999572 53.66604102 53.58592557 0.04005772711 354.3022131 354.3516038 0.01164148814 + 214 2 7999.999572 32.61947877 32.64688405 0.01370263938 239.7982108 239.6854716 0.02657288486 + 215 2 7999.999572 25.03310309 25.04681161 0.006854261515 191.0762486 191.7599709 0.1611548895 + 216 2 7999.999572 18.99243421 19.04317365 0.02536972255 152.1318886 152.3762816 0.05760398129 + 217 2 7999.999572 14.18157029 14.23332182 0.02587576732 121.1877918 120.8822426 0.07201865472 + 218 2 7999.999572 10.34942523 10.42041782 0.03549629043 96.51650741 95.75886333 0.1785784226 + 219 2 7999.999572 7.29824013 7.402415068 0.05208746877 76.82685326 75.70893539 0.2634957686 + 220 2 7999.999572 4.869688171 4.946087393 0.03819961102 61.15335591 59.88254511 0.2995329787 + 221 2 7999.999572 2.935853894 3.035040611 0.04959335871 48.72448468 48.69580763 0.006759245897 + 222 2 7999.999572 1.393759397 1.478111079 0.04217584112 38.89437272 39.64631088 0.1772335228 + 223 2 7999.999572 0.1614308654 0.2130860884 0.02582761154 31.11876454 32.14837837 0.2426823064 + 224 2 7999.999572 -0.8255427566 -0.7941828779 0.01567993935 24.94755049 26.17554339 0.2894407006 + 225 2 7999.999572 -1.61723666 -1.632545614 0.007654477261 20.01860428 20.74370972 0.1709089901 + 226 2 7999.999572 -2.252342879 -2.286534218 0.01709566944 16.04824363 16.36461834 0.07457023322 + 227 2 7999.999572 -2.760730874 -2.796110783 0.01768995465 12.81889397 12.66416042 0.03647104863 + 228 2 7999.999572 -3.165553097 -3.200402967 0.01742493475 10.16600216 10.20211295 0.008511395428 + 229 2 7999.999572 -3.484900529 -3.514370907 0.0147351888 7.965946804 7.679886397 0.06742508464 + 230 2 7999.999572 -3.733064099 -3.751076885 0.00900639263 6.125866507 5.800112033 0.07678106592 + 231 2 7999.999572 -3.921474326 -3.930605758 0.004565716184 4.575653242 4.431747401 0.0339189319 + 232 2 7999.999572 -4.059393825 -4.068442302 0.004524238866 3.261921168 3.42812358 0.03917428405 + 233 2 7999.999572 -4.15442623 -4.176381835 0.01097780242 2.143586631 2.720891556 0.1360720756 + 234 2 7999.999572 -4.212891565 -4.263310913 0.02520967404 1.188671674 2.22839676 0.2450655528 + 235 2 7999.999572 -4.240105195 -4.335638772 0.04776678851 0.371996963 1.876299359 0.354567475 + 236 2 7999.999572 -4.240587024 -4.394185561 0.07679926863 0.3264933959 1.278292168 0.3782515848 + 237 2 7999.999572 -4.176369963 -4.418938668 0.1212843527 1.430585187 0.4888507071 0.2219689456 + 238 2 7999.999572 -4.117980269 -4.389107917 0.1355638238 1.860248014 1.182519405 0.1597421651 + 239 2 7999.999572 -4.045641544 -4.336764915 0.1455616857 2.221052142 1.754247849 0.1100268269 + 240 2 7999.999572 -3.961648294 -4.265614765 0.1519832358 2.520715638 2.245578366 0.06485047702 + 241 2 7999.999572 -3.868042036 -4.178955623 0.1554567936 2.765875154 2.641962246 0.0292065524 + 242 2 7999.999572 -3.766645245 -4.079720605 0.1565376799 2.962319007 2.958113266 0.0009913026041 + 243 2 7999.999572 -3.659088025 -3.970482001 0.1556969877 3.115167045 3.21457753 0.02343127605 + 244 2 7999.999572 -3.546829194 -3.853495363 0.1533330845 3.229009166 3.397254282 0.03965575411 + 245 2 7999.999572 -3.431173057 -3.730719096 0.1497730196 3.308011285 3.535526015 0.05362573608 + 246 2 7999.999572 -3.313282914 -3.603846835 0.1452819605 3.355995272 3.631447496 0.06492471175 + 247 2 7999.999572 -3.194192132 -3.474338471 0.1400731698 3.376497867 3.692449061 0.0744704106 + 248 2 7999.999572 -3.074813434 -3.343437701 0.1343121337 3.37281255 3.715605493 0.08079707152 + 249 2 7999.999572 -2.955946993 -3.212205224 0.1281291154 3.348017748 3.705605885 0.0842843323 + 250 2 7999.999572 -2.838287606 -3.081532757 0.1216225759 3.304994261 3.67991292 0.0883691754 + 251 2 7999.999572 -2.722431631 -2.952166165 0.1148672671 3.246434635 3.631436225 0.09074574489 + 252 2 7999.999572 -2.608883478 -2.824727635 0.1079220785 3.174846759 3.574210002 0.09413081919 + 253 2 7999.999572 -2.49806215 -2.699719626 0.1008287379 3.092553844 3.496874016 0.09529917857 + 254 2 7999.999572 -2.390307803 -2.577552894 0.09362254517 3.001692583 3.407792025 0.0957185566 + 255 2 7999.999572 -2.285888379 -2.458550165 0.08633089286 2.904210963 3.322466836 0.09858385462 + 256 2 7999.999572 -2.087805221 -2.231000138 0.0715974582 2.696228496 3.115456659 0.09881302551 + 257 2 7999.999572 -1.513182948 -1.447258132 0.03296240823 1.958551451 1.871294273 0.02056671419 + 258 2 7999.999572 -1.445653069 -1.405851657 0.0199007059 1.862064373 1.696448573 0.0390360183 + 259 2 7999.999572 -1.320527121 -1.262772976 0.02887707217 1.679374018 1.614243507 0.01535140883 + 260 2 7999.999572 -1.207817609 -1.154147309 0.02683515029 1.510911887 1.463084753 0.01127296359 + 261 2 7999.999572 -0.6449015193 -0.5853847594 0.02975837997 0.5868869106 0.6547596237 0.0159977519 + 262 2 7999.999572 -0.5307052003 -0.450243231 0.04023098468 0.3499019456 0.450220898 0.02364540383 + 263 2 7999.999572 -0.5188179195 -0.4347130139 0.04205245278 0.322824537 0.4209049297 0.02311777024 + 264 2 7999.999572 -0.5078582498 -0.4544679344 0.02669515769 0.2974280915 0.4007551865 0.02435442986 + 265 2 7999.999572 -0.4977668046 -0.4060882708 0.04583926692 0.2737095255 0.3852974363 0.02630152282 + 266 2 7999.999572 -0.4884843551 -0.3025577989 0.09296327813 0.2516631452 0.3548415553 0.02431938448 + 267 2 7999.999572 -0.4799519382 -0.3802544632 0.04984873747 0.2312792624 0.3468083414 0.02723046506 + 268 2 7999.999572 -0.4582730224 -0.2585025684 0.09988522699 0.1799194739 0.2724266902 0.02180415998 + 269 2 7999.999572 -0.4465196339 -0.361453846 0.04253289398 0.1535248794 0.2672856279 0.02681366557 + 270 2 7999.999572 -0.4412900985 -0.3881102537 0.02658992241 0.1425396474 0.2570234862 0.02698409957 + 271 2 7999.999572 -0.4275953138 -0.3630423105 0.03227650162 0.1175894249 0.2176439176 0.02358307009 + 272 2 7999.999572 -0.4235461512 -0.3542631017 0.03464152474 0.1116436352 0.2057899088 0.02219048949 + 273 2 7999.999572 -0.4089562929 -0.3281721466 0.04039207314 0.09670520466 0.1668332183 0.01652933134 + 274 2 7999.999572 -0.3990238646 -0.3123001546 0.04336185501 0.09095683604 0.1462573161 0.01303444815 + 275 2 7999.999572 -0.3737217331 -0.2750971587 0.04931228717 0.06059649103 0.09219958249 0.007448920091 +# Hf2_mp103_EOS_1D_form_sorted.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 276 2 44.9646356 -14.61922043 -14.6494949 0.0151372376 1.491505402e-05 0 5.425077811e-06 + 277 2 44.52724085 -14.62323982 -14.64760045 0.01218031289 1.386714414e-05 0 5.019599654e-06 + 278 2 44.33675277 -14.62385098 -14.64570504 0.01092702965 1.525691051e-05 0 5.564933398e-06 + 279 2 47.34981763 -14.55283863 -14.61340172 0.03028154829 1.387188385e-05 0 4.973177624e-06 + 280 2 40.98599644 -14.52632355 -14.50204281 0.01214036945 1.471615042e-05 0 5.524062738e-06 + 281 2 52.95984097 -14.16690525 -14.28365907 0.05837690956 9.79522632e-06 0 3.370715172e-06 + 282 2 37.321791 -14.11611154 -14.05044309 0.03283422384 1.635919902e-05 0 6.309623104e-06 + 283 2 57.50822779 -13.71095303 -13.8488466 0.0689467835 7.586801594e-06 0 2.563326329e-06 + 284 2 36.23884649 -13.91150055 -13.8387524 0.03637407544 1.705154677e-05 0 6.616553064e-06 + 285 2 34.77504657 -13.55853028 -13.48226028 0.03813500175 1.691488103e-05 0 6.652110594e-06 + 286 2 33.38129255 -13.13070492 -13.05581612 0.03744440017 1.506993512e-05 0 6.054518223e-06 + 287 2 67.39492839 -12.50879858 -12.64583635 0.0685188851 4.258310374e-06 0 1.598292404e-06 + 288 2 69.26295073 -12.265366 -12.39989374 0.0672638719 3.7897565e-06 0 1.445670061e-06 + 289 2 70.4476596 -12.10986136 -12.24267698 0.06640780805 3.531985548e-06 0 1.360967492e-06 + 290 2 31.07427557 -12.22275488 -12.12782535 0.04746476591 1.453176488e-05 0 5.919115037e-06 + 291 2 29.98679145 -11.69610386 -11.57280972 0.06164707121 1.525711228e-05 0 6.218353924e-06 + 292 2 76.5334075 -11.30672465 -11.42998193 0.06162863998 2.558541428e-06 0 1.019445835e-06 + 293 2 77.92159135 -11.12418719 -11.24555976 0.06068628686 2.386409808e-06 0 9.508016582e-07 + 294 2 79.94025894 -10.86018035 -10.9788995 0.05935957295 2.183601918e-06 0 8.646905154e-07 + 295 2 28.88273182 -11.07550661 -10.91747197 0.07901731977 1.595802424e-05 0 6.503243978e-06 + 296 2 86.68485474 -9.997166941 -10.1071722 0.05500263012 1.737241747e-06 0 6.151345988e-07 + 297 2 88.50679917 -9.770437886 -9.879064613 0.05431336327 1.656656617e-06 0 5.485415106e-07 + 298 2 91.1591674 -9.446095212 -9.552745697 0.05332524243 1.62744705e-06 0 4.992882589e-07 + 299 2 95.15614871 -8.971770841 -9.075618435 0.05192379717 1.613618786e-06 0 4.978228549e-07 + 300 2 100.9842961 -8.317381409 -8.4138086 0.0482135953 1.718804925e-06 0 5.285366925e-07 + 301 2 102.2609546 -8.180507742 -8.274312025 0.04690214141 1.694134576e-06 0 5.275307253e-07 + 302 2 105.4679584 -7.846853306 -7.932731469 0.04293908141 1.704140636e-06 0 5.135583541e-07 + 303 2 109.1251362 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+ 13455 12 290.9514191 -79.56213884 -79.62955711 0.005618189634 4.144462957 4.129636943 0.02797700014 + 13456 12 296.3858577 -78.39790887 -78.46112832 0.005268287126 4.122026984 4.109302775 0.02872291045 + 13457 12 87.43663895 -77.75993394 -77.8708583 0.009243696588 13.30515821 13.55244541 0.05951728335 + 13458 12 302.8359568 -77.03950733 -77.10001884 0.005042625593 4.088191015 4.082582038 0.02887488735 + 13459 12 309.953979 -75.56984468 -75.63050547 0.005055066103 4.042468996 4.048330252 0.02782284454 + 13460 12 86.07785576 -75.15794857 -75.24067736 0.006894066386 14.00333745 14.25457036 0.05879569501 + 13461 12 315.9387194 -74.35791955 -74.42136314 0.005286965731 3.998723604 4.019221352 0.02622948591 + 13462 12 318.3873894 -73.8682764 -73.93357663 0.00544168584 3.979927447 4.005852767 0.02529383969 + 13463 12 324.9716284 -72.56945818 -72.64185129 0.006032759132 3.928297063 3.972051943 0.02271403156 + 13464 12 84.62198472 -72.18305828 -72.22906358 0.003833774838 14.79204313 15.04014408 0.0582773704 + 13465 12 334.0751076 -70.81600824 -70.90319284 0.007265383431 3.85753669 3.917633694 0.02027560233 + 13466 12 338.8248961 -69.92047925 -70.01756992 0.008090888955 3.821991218 3.889540565 0.01945257445 + 13467 12 345.2580897 -68.72869561 -68.84127839 0.009381898922 3.77591442 3.847862827 0.01836461609 + 13468 12 349.9828127 -67.86901487 -67.99417863 0.01043031285 3.743637245 3.820186604 0.01789642033 + 13469 12 358.3622355 -66.37734536 -66.52617345 0.0124023408 3.68937099 3.762772855 0.01678632494 + 13470 12 364.3130486 -65.3440309 -65.50986091 0.01381916798 3.652709284 3.727794957 0.01731779455 + 13471 12 373.9645916 -63.71479711 -63.90672958 0.01599437287 3.595712712 3.667473089 0.01764378952 + 13472 12 376.2219698 -63.34215678 -63.53969005 0.01646110657 3.582806655 3.651610315 0.0176547932 + 13473 12 381.9951663 -62.40377129 -62.61438259 0.01755094203 3.550623293 3.612557146 0.01831084547 + 13474 12 384.5548326 -61.99446978 -62.21021626 0.01797887367 3.536762485 3.595470687 0.01849141958 + 13475 12 79.50720784 -59.97941531 -59.84902625 0.01086575483 17.94682499 18.09226581 0.06847850939 + 13476 12 414.8883611 -57.4527435 -57.69271007 0.01999721374 3.392978325 3.394089625 0.02326571234 + 13477 12 417.6635091 -57.06427415 -57.30340932 0.01992793063 3.380943724 3.374122257 0.02386409209 + 13478 12 421.7225476 -56.50367938 -56.74091641 0.01976975218 3.363200603 3.348436517 0.02502322259 + 13479 12 429.5298091 -55.45002068 -55.68164989 0.01930243383 3.328197221 3.297654117 0.02689938317 + 13480 12 454.3748176 -52.29724354 -52.49984114 0.0168831335 3.208867619 3.137636535 0.03127254785 + 13481 12 457.8687806 -51.87654284 -52.07440435 0.01648845915 3.191770437 3.116251029 0.03175434335 + 13482 12 464.7779504 -51.05970922 -51.24836388 0.01572122172 3.158208794 3.071574577 0.03262158361 + 13483 12 471.6135409 -50.27034237 -50.4506521 0.01502581026 3.125346997 3.02552015 0.0355689233 + 13484 12 477.4025707 -49.61564312 -49.78990514 0.01452183442 3.097674431 2.989770651 0.03934142613 + 13485 12 483.4881314 -48.94042667 -49.10959006 0.01409694917 3.068555649 2.950846288 0.04363700397 + 13486 12 491.4552459 -48.07581834 -48.24043941 0.01371842249 3.030083356 2.901273953 0.04939525723 + 13487 12 503.3432753 -46.82511673 -46.98732988 0.01351776228 2.971574874 2.831585651 0.05786836988 + 13488 12 75.15066105 -46.91628215 -46.66833722 0.02066207698 21.20634103 21.09391383 0.09554928559 + 13489 12 70.79195409 -30.64011032 -30.43671994 0.01694919798 24.83762965 24.52165249 0.0869786034 + 13490 12 68.59553721 -21.01421292 -20.8710804 0.01192770955 26.67695716 26.42935863 0.054747126 + 13491 12 67.08667687 -13.79022329 -13.68123536 0.009082327668 27.95101078 27.81573593 0.05709350228 + 13492 12 64.4447849 0.1829480221 0.2664772726 0.006960770879 30.34701807 30.4036386 0.05712278663 + 13493 12 63.52232357 5.501821808 5.583175006 0.006779433112 31.25932146 31.35842844 0.06248022371 + 13494 12 60.31734076 26.0584039 26.09340103 0.002916427707 34.79608154 34.89952697 0.0559215593 + 13495 12 59.37845671 32.76267476 32.76137867 0.0001080072433 35.95283334 36.00798349 0.05647146555 + 13496 12 58.25927871 41.19889004 41.1416457 0.004770361554 37.40760175 37.37517804 0.04602284097 + 13497 12 56.48574576 55.61857428 55.45882158 0.01331272526 39.8100615 39.65136093 0.04456691841 + 13498 12 55.10894722 67.75754209 67.52826967 0.01910603541 41.63650062 41.51905546 0.06042334823 + 13499 12 52.72003358 90.93927189 90.6894136 0.02082152414 44.73276262 44.99574949 0.07412986334 + 13500 12 50.05563856 120.3350241 120.3277145 0.0006091279949 49.07488758 49.29206056 0.04546046226 + 13501 12 49.50524462 126.9463612 127.0143791 0.005668154478 50.16254672 50.24414442 0.02935124676 + 13502 12 48.60920103 138.1697575 138.352566 0.0152340386 52.01797264 51.84781352 0.04746015859 + 13503 12 47.58434533 151.7845905 152.0473243 0.02189447927 54.10876555 53.77068889 0.07525889494 + 13504 12 45.8286477 177.5384436 177.4724479 0.005499644339 57.26012754 57.31566741 0.01873165576 + 13505 12 45.71551306 179.3327149 179.2015611 0.01092948306 57.44967873 57.55612632 0.02906536991 +# HfO2_mp550893_EOS_1D_form_sorted.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 13506 3 33.04735593 -27.49442255 -27.49868179 0.001419746504 1.254527258e-05 3.676955262e-07 2.925137744e-06 + 13507 3 31.82309832 -27.45916545 -27.47063543 0.003823325846 1.306390157e-05 2.913279938e-06 3.226359908e-06 + 13508 3 36.06334834 -27.32179503 -27.29908357 0.00757048579 1.375228973e-05 1.824335495e-06 2.935722951e-06 + 13509 3 38.34463771 -26.98299041 -26.96772211 0.005089432839 1.458932247e-05 2.545584412e-06 3.811577022e-06 + 13510 3 39.86903529 -26.68989931 -26.68681873 0.001026860052 1.536912423e-05 1.018233765e-05 2.561453601e-06 + 13511 3 43.15861122 -25.95975486 -25.97122273 0.003822624819 1.732895765e-05 7.212489168e-07 4.560463184e-06 + 13512 3 45.5343503 -25.38959228 -25.39399132 0.001466347937 0.01011343439 2.913279938e-06 0.002805326173 + 13513 3 46.71084564 -25.09961909 -25.09654722 0.001023957159 0.006432070079 3.676955262e-07 0.001698091803 + 13514 3 23.76888296 -24.18026871 -24.08853402 0.03057822985 4.197287829e-05 1.824335495e-06 9.923979322e-06 + 13515 3 51.35160733 -23.92437448 -23.88597371 0.01280025831 0.0004813918644 1.824335495e-06 0.0001404874024 + 13516 3 52.37965965 -23.65965829 -23.61469988 0.01498613651 0.0002152847969 6.180113268e-06 6.090691928e-05 + 13517 3 56.46240053 -22.60337145 -22.54372852 0.01988097496 2.01674356e-05 1.088944443e-06 4.811969982e-06 + 13518 3 21.84660436 -21.74408674 -21.73972315 0.00145453053 6.671532066e-05 7.212489168e-07 1.624105626e-05 + 13519 3 65.76904595 -20.2634496 -20.22232877 0.013706945 1.981150101e-05 3.676955262e-07 4.710598284e-06 + 13520 3 20.70672129 -19.7864217 -19.83521554 0.01626461386 9.049872393e-05 2.913279938e-06 2.210171972e-05 + 13521 3 67.43452381 -19.86942803 -19.83142499 0.0126676807 1.971268209e-05 2.472045307e-05 4.884164627e-06 + 13522 3 69.17167859 -19.46744954 -19.43252502 0.01164150883 1.954508202e-05 3.634528855e-06 4.056807783e-06 + 13523 3 20.453995 -19.28746925 -19.34961547 0.02071540663 9.713705471e-05 2.177888886e-06 2.393142042e-05 + 13524 3 73.86638923 -18.42825887 -18.4002711 0.009329256331 1.919149687e-05 4.002224382e-06 5.236981327e-06 + 13525 3 75.75825551 -18.03029385 -18.00323415 0.009019897498 1.907508702e-05 1.5641202e-05 7.050296148e-06 + 13526 3 76.58885779 -17.85960548 -17.83233142 0.009091350153 1.904761171e-05 1.309561759e-05 6.649555111e-06 + 13527 3 80.6020374 -17.06984608 -17.03544482 0.01146708642 1.917733626e-05 5.812417741e-06 5.542818721e-06 + 13528 3 81.61572153 -16.87900374 -16.84159242 0.01247043806 1.926960992e-05 8.004448763e-06 3.952225324e-06 + 13529 3 84.20962864 -16.40399592 -16.35883893 0.01505232821 1.938990532e-05 2.363150863e-05 4.988928036e-06 + 13530 3 86.74806577 -15.95508318 -15.90445604 0.01687571432 1.926798561e-05 1.088944443e-06 4.475365065e-06 + 13531 3 89.20381001 -15.53440833 -15.48131616 0.01769738908 1.901924606e-05 2.580939751e-05 5.376813689e-06 + 13532 3 92.36253914 -15.01222134 -14.9599191 0.01743407942 1.885654798e-05 8.004448763e-06 3.957027296e-06 + 13533 3 95.47688869 -14.51825335 -14.46996739 0.01609532078 1.880477383e-05 9.093393206e-06 3.988469263e-06 + 13534 3 97.05197307 -14.27660199 -14.23094001 0.0152206602 1.870800523e-05 7.212489168e-07 4.643685284e-06 + 13535 3 102.0352761 -13.54966833 -13.51161306 0.01268508794 1.853585998e-05 3.676955262e-07 4.549724693e-06 + 13536 3 109.2671264 -12.59806491 -12.56011124 0.01265122137 1.813993344e-05 1.236022654e-05 6.33806624e-06 + 13537 3 116.1933346 -11.79260042 -11.74092355 0.01722562103 1.76536488e-05 1.456639969e-06 4.04694869e-06 + 13538 3 117.8491065 -11.61298039 -11.55727773 0.01856755173 1.7486952e-05 1.85403398e-05 4.493644327e-06 + 13539 3 121.1098957 -11.27169575 -11.20848085 0.02107163399 1.721360283e-05 6.547808794e-06 3.828828532e-06 + 13540 3 126.9556575 -10.69696606 -10.6234029 0.02452105305 1.663536584e-05 4.369919908e-06 3.723726064e-06 + 13541 3 136.7440528 -9.824039871 -9.747744923 0.0254316494 1.550625082e-05 2.03646753e-05 4.711707344e-06 + 13542 3 139.885661 -9.563840109 -9.491602534 0.02407919174 1.516408533e-05 2.327795524e-05 5.165875605e-06 + 13543 3 141.7156992 -9.416230657 -9.347538529 0.02289737597 1.495560398e-05 2.545584412e-06 3.400314573e-06 + 13544 3 144.6132646 -9.188185426 -9.126861145 0.02044142712 1.463631322e-05 0.0001039871232 1.78378394e-05 + 13545 3 149.051082 -8.851810876 -8.805681371 0.01537650155 1.410617853e-05 1.453811542e-05 5.668582426e-06 + 13546 3 153.1533208 -8.554289067 -8.525817731 0.009490445481 1.362083955e-05 1.599475539e-05 4.001310005e-06 + 13547 3 154.2095419 -8.479749 -8.456278087 0.007823637626 1.350893876e-05 1.745139536e-05 5.975320431e-06 + 13548 3 158.1924825 -8.206310604 -8.20289398 0.001138874682 1.306148428e-05 2.913279938e-06 3.569882134e-06 + 13549 3 175.0117732 -7.191000694 -7.271124494 0.02670793356 1.139068079e-05 2.177888886e-06 3.05381853e-06 + 13550 3 182.512437 -6.812800519 -6.918207676 0.035135719 1.063421927e-05 1.781909089e-05 5.349098958e-06 + 13551 3 187.3128686 -6.594036988 -6.709864396 0.03860913575 1.002729805e-05 2.436689968e-05 6.239057336e-06 + 13552 3 189.1417748 -6.515324318 -6.633845585 0.03950708907 9.791745108e-06 3.200365292e-05 6.040153867e-06 + 13553 3 191.9631145 -6.398751991 -6.520081728 0.04044324559 9.405716243e-06 1.927573086e-05 3.967693213e-06 + 13554 3 196.7816469 -6.212592391 -6.334956969 0.04078819287 8.750995012e-06 0.0001578120914 2.691892812e-05 + 13555 3 208.714279 -5.811780536 -5.920195478 0.03613831405 7.441546368e-06 0.001508612318 0.0002388678954 + 13556 3 212.6839585 -5.694280823 -5.799090262 0.03493647946 7.13556225e-06 6.91550432e-06 1.538772992e-06 + 13557 3 214.3615124 -5.646716237 -5.748459809 0.03391452383 7.021238292e-06 0.000142538585 2.410768941e-05 + 13558 3 233.8136866 -5.173575625 -5.232861092 0.01976182243 5.767731783e-06 2.399920415e-05 4.049175831e-06 + 13559 3 235.9103097 -5.130014082 -5.184207818 0.01806457862 5.64551464e-06 3.266833329e-06 1.085058319e-06 + 13560 3 243.4364883 -4.983371942 -5.019196626 0.0119415613 5.232580559e-06 1.055003318e-05 1.873283266e-06 + 13561 3 246.3796754 -4.929806913 -4.958444082 0.009545722997 5.08355104e-06 0.000210533973 3.328223306e-05 + 13562 3 258.6029116 -4.726635872 -4.727386915 0.0002503476494 4.503807717e-06 0.0001392576095 2.295927186e-05 + 13563 3 263.9200846 -4.646624944 -4.636493682 0.00337708721 4.278308305e-06 0.0002592536303 4.17584715e-05 + 13564 3 264.7036619 -4.635210193 -4.62370855 0.003833881219 4.241770156e-06 3.266833329e-06 7.585268069e-07 + 13565 3 282.4978632 -4.398502886 -4.357448696 0.01368472994 3.558041452e-06 5.458864351e-06 9.620019015e-07 + 13566 3 299.5583105 -4.205758985 -4.144588462 0.02039017445 3.017023256e-06 5.091168825e-06 1.518078215e-06 + 13567 3 344.9240997 -3.804740503 -3.721231847 0.02783621869 2.191830052e-06 5.709180151e-05 9.107449239e-06 + 13568 3 386.393005 -3.501925011 -3.454058643 0.01595545585 1.728694439e-06 2.363150863e-05 4.135102704e-06 + 13569 3 554.3502775 -2.608570417 -2.876970091 0.08946655793 9.5035471e-07 0.001081731954 0.0001700650054 + 13570 3 592.5564151 -2.461371 -2.800481476 0.1130368254 9.811719899e-07 0.001748957913 0.0002750637442 +# HfO2_mp550893_EOS_6D_form_sorted.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 13571 3 38.57766868 -25.7814047 -25.73451716 0.01562917805 4.978729226 4.47969375 0.136453728 + 13572 3 39.93480517 -25.75081091 -25.62119318 0.0432059108 1.630118767 1.515456745 0.04119017163 + 13573 3 38.07748313 -25.54579597 -25.52723118 0.006188261964 3.955130939 3.417885931 0.1423924881 + 13574 3 39.13048639 -25.3700572 -25.31687276 0.01772814679 3.758497934 3.613616214 0.07830464278 + 13575 3 44.24887037 -25.18864744 -25.15196688 0.01222685302 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24.91860085 29.75572986 29.74878487 0.003472497059 7.357734251e-06 0 2.364291234e-06 + 33570 2 22.91873032 29.94715869 29.75829035 0.09443417331 0.004244993304 0 0.00131871275 + 33571 2 44.24258127 30.15789255 29.97552399 0.09118427672 9.035958043e-05 0 3.380008384e-05 + 33572 2 24.7311222 29.87448192 29.98975051 0.05763429875 0.001158664431 0 0.0003493699048 +# HfO_gas_form_sorted.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 33573 2 7999.999572 39.26122838 39.26658625 0.002678931944 368.0327987 367.9469433 0.02023630908 + 33574 2 7999.999572 34.31112524 34.30762202 0.001751612232 333.4782478 333.8596754 0.08990334012 + 33575 2 7999.999572 29.80772914 29.80549053 0.001119303288 303.8359653 303.4432767 0.09255758606 + 33576 2 7999.999572 25.70631743 25.70935507 0.001518821811 276.5925066 276.3511284 0.05689338308 + 33577 2 7999.999572 21.9724074 21.97597279 0.00178269877 251.905168 252.0590205 0.03626339234 + 33578 2 7999.999572 18.56904919 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33697 2 7999.999572 -2.457281262 -2.494560622 0.01863967986 2.364705434 2.007204015 0.08426389265 + 33698 2 7999.999572 -2.121490072 -2.232450912 0.05548042043 1.968371541 1.482030958 0.1146315748 + 33699 2 7999.999572 -1.912561163 -2.08108895 0.08426389388 1.730857391 1.204125406 0.1241519195 + 33700 2 7999.999572 -1.840852645 -2.031936892 0.09554212341 1.650209897 1.114376189 0.1262972163 + 33701 2 7999.999572 -1.172350701 -1.647645211 0.2376472551 0.9185024935 0.4192890492 0.1176657372 +# Hf_mp100_EOS_1D_form_sorted.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 33702 1 25.40901664 -6.252606258 -6.230140079 0.02246617827 0 0 0 + 33703 1 26.47856852 -6.239807035 -6.210129236 0.02967779908 0 0 0 + 33704 1 29.57461346 -6.109245909 -6.068655074 0.04059083492 0 0 0 + 33705 1 29.94715948 -6.086585566 -6.04620922 0.04037634617 0 0 0 + 33706 1 34.59700051 -5.732013527 -5.693226822 0.03878670527 0 0 0 + 33707 1 36.97323531 -5.518741985 -5.485011571 0.03373041364 0 0 0 + 33708 1 38.69606552 -5.356784197 -5.325694361 0.03108983611 0 0 0 + 33709 1 38.92123915 -5.33528133 -5.304809488 0.03047184244 0 0 0 + 33710 1 17.17381396 -5.22227473 -5.290665555 0.06839082441 0 0 0 + 33711 1 16.67194094 -5.036122836 -5.112398473 0.07627563708 0 0 0 + 33712 1 44.58456423 -4.786624108 -4.777487427 0.009136681378 0 0 0 + 33713 1 15.38879163 -4.439991243 -4.536554025 0.09656278204 0 0 0 + 33714 1 70.77869661 -2.695027565 -2.761361982 0.06633441752 0 0 0 + 33715 1 12.45606856 -2.125799931 -2.161811929 0.03601199781 0 0 0 + 33716 1 86.7259157 -1.98167822 -1.984065264 0.002387043982 0 0 0 + 33717 1 100.4909302 -1.550170262 -1.528959359 0.02121090271 0 0 0 + 33718 1 105.6024615 -1.414961124 -1.397460755 0.01750036895 0 0 0 + 33719 1 114.4336825 -1.207579857 -1.206401737 0.00117811994 0 0 0 + 33720 1 130.7697015 -0.9104981505 -0.9409450278 0.03044687728 0 0 0 + 33721 1 142.7393997 -0.7629585317 -0.7971104146 0.03415188292 0 0 0 + 33722 1 147.9156504 -0.7138052817 -0.7454365409 0.03163125926 0 0 0 + 33723 1 11.42017962 -0.7628597496 -0.7316596894 0.03120006026 0 0 0 + 33724 1 161.5576065 -0.6078904231 -0.6338581662 0.02596774309 0 0 0 + 33725 1 166.2663127 -0.5765499879 -0.6017589375 0.02520894956 0 0 0 + 33726 1 187.1934285 -0.4676498089 -0.4879625628 0.02031275398 0 0 0 + 33727 1 215.9153815 -0.373843918 -0.385405034 0.01156111596 0 0 0 + 33728 1 247.8086566 -0.3070294843 -0.3117213684 0.004691884174 0 0 0 + 33729 1 281.8665894 -0.253546333 -0.1515946195 0.1019517135 0 0 0 + 33730 1 288.1778683 -0.244860347 -0.1439763844 0.1008839626 0 0 0 + 33731 1 293.6359593 -0.2376476558 -0.1377543655 0.09989329036 0 0 0 + 33732 1 317.2375895 -0.210071536 -0.1143117583 0.09575977772 0 0 0 + 33733 1 325.4482987 -0.2020792828 -0.1072917654 0.0947875174 0 0 0 + 33734 1 340.2852046 -0.1901169356 -0.09585264389 0.09426429166 0 0 0 + 33735 1 382.3967774 -0.1751848611 -0.07026904501 0.1049158161 0 0 0 + 33736 1 470.4266938 -0.1841745395 -0.03796069683 0.1462138426 0 0 0 + 33737 1 505.4556441 -0.1841899134 -0.02997320327 0.1542167101 0 0 0 + 33738 1 8.855070829 5.938104888 5.690531943 0.2475729455 0 0 0 +# Hf_mp100_EOS_3D_form_sorted.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 33739 1 26.47913606 -6.025250933 -5.987764746 0.03748618702 0 0 0 + 33740 1 26.54836849 -5.896343201 -5.853669359 0.04267384212 0 0 0 + 33741 1 24.81854739 -5.880192185 -5.833074015 0.04711817047 0 0 0 + 33742 1 20.40428631 -5.720015169 -5.725642927 0.005627758613 0 0 0 + 33743 1 26.81375048 -5.699266355 -5.660787995 0.03847836008 0 0 0 + 33744 1 34.01308134 -5.560861702 -5.538721945 0.02213975689 0 0 0 + 33745 1 20.44894253 -5.562375134 -5.519851803 0.04252333109 0 0 0 + 33746 1 24.26712977 -5.465482325 -5.407037759 0.05844456606 0 0 0 + 33747 1 36.96344879 -5.403135098 -5.400545939 0.002589158606 0 0 0 + 33748 1 35.06783132 -5.20714123 -5.321894019 0.1147527895 0 0 0 + 33749 1 30.80515217 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56.39824418 -4.729789707 -4.82583158 0.09604187294 0 0 0 + 33765 1 46.99472377 -4.721925601 -4.802793334 0.08086773281 0 0 0 + 33766 1 78.16861003 -4.726066275 -4.78654079 0.06047451578 0 0 0 + 33767 1 64.96389284 -4.713942521 -4.782349829 0.0684073084 0 0 0 + 33768 1 63.45673942 -4.712800179 -4.769499117 0.05669893772 0 0 0 + 33769 1 70.01913737 -4.699694362 -4.763224716 0.06353035403 0 0 0 + 33770 1 48.93643536 -4.672248804 -4.760036222 0.08778741854 0 0 0 + 33771 1 45.02051378 -4.746063093 -4.751953897 0.005890804209 0 0 0 + 33772 1 60.88996451 -4.653925913 -4.72968274 0.07575682677 0 0 0 + 33773 1 27.41278838 -4.758393412 -4.717665648 0.0407277633 0 0 0 + 33774 1 71.9006511 -4.655635158 -4.715985482 0.06035032353 0 0 0 + 33775 1 28.1118102 -4.740602641 -4.712896037 0.02770660423 0 0 0 + 33776 1 67.32550864 -4.610612946 -4.672849452 0.06223650584 0 0 0 + 33777 1 73.54252841 -4.612055712 -4.643263194 0.03120748187 0 0 0 + 33778 1 79.88250272 -4.600292142 -4.629884717 0.02959257569 0 0 0 + 33779 1 48.93905368 -4.585006754 -4.629471513 0.04446475885 0 0 0 + 33780 1 56.72972762 -4.552820058 -4.621293131 0.06847307346 0 0 0 + 33781 1 80.14963604 -4.58199072 -4.616647468 0.03465674737 0 0 0 + 33782 1 50.73750637 -4.539121617 -4.594651418 0.05552980034 0 0 0 + 33783 1 56.15842192 -4.509225546 -4.592563216 0.08333766981 0 0 0 + 33784 1 67.67294738 -4.533183305 -4.578348941 0.0451656369 0 0 0 + 33785 1 83.2756412 -4.544862207 -4.565373329 0.02051112237 0 0 0 + 33786 1 85.92577026 -4.534510353 -4.564900395 0.03039004246 0 0 0 + 33787 1 46.37141659 -4.602340155 -4.564178885 0.0381612692 0 0 0 + 33788 1 58.44140638 -4.533080202 -4.561238151 0.02815794929 0 0 0 + 33789 1 60.9780816 -4.500853117 -4.556859976 0.05600685893 0 0 0 + 33790 1 48.24691647 -4.498723106 -4.507602473 0.008879366515 0 0 0 + 33791 1 80.69057637 -4.477938151 -4.495980082 0.01804193171 0 0 0 + 33792 1 46.89559941 -4.540651781 -4.493522622 0.04712915849 0 0 0 + 33793 1 54.7878085 -4.451024574 -4.493070641 0.04204606744 0 0 0 + 33794 1 59.31049019 -4.478747288 -4.48836797 0.00962068218 0 0 0 + 33795 1 62.43457872 -4.414475697 -4.47567522 0.06119952261 0 0 0 + 33796 1 57.77201111 -4.418166701 -4.463785886 0.0456191846 0 0 0 + 33797 1 66.68205381 -4.436291677 -4.461363393 0.0250717155 0 0 0 + 33798 1 90.4532627 -4.44168367 -4.45429646 0.0126127905 0 0 0 + 33799 1 92.37304851 -4.439546685 -4.450749456 0.0112027717 0 0 0 + 33800 1 63.17326651 -4.385300421 -4.440789137 0.05548871687 0 0 0 + 33801 1 64.89099584 -4.376230478 -4.432515516 0.05628503797 0 0 0 + 33802 1 52.68831555 -4.366635812 -4.42404502 0.05740920818 0 0 0 + 33803 1 58.26219915 -4.374311922 -4.400283224 0.025971302 0 0 0 + 33804 1 85.43696875 -4.39158798 -4.398572988 0.006985007822 0 0 0 + 33805 1 41.14818455 -4.417124084 -4.393831405 0.02329267912 0 0 0 + 33806 1 70.20793237 -4.369001221 -4.392239947 0.02323872539 0 0 0 + 33807 1 30.40995307 -4.338504439 -4.384069321 0.04556488148 0 0 0 + 33808 1 56.59451623 -4.371130952 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84.87974569 -4.244302006 -4.251999413 0.007697407772 0 0 0 + 33824 1 58.79694696 -4.268940903 -4.24541834 0.02352256305 0 0 0 + 33825 1 50.87328367 -4.284699124 -4.24379831 0.04090081326 0 0 0 + 33826 1 50.31838915 -4.26439898 -4.237373567 0.02702541304 0 0 0 + 33827 1 89.04190943 -4.272797961 -4.23347091 0.03932705154 0 0 0 + 33828 1 68.69431169 -4.205569719 -4.227612299 0.02204258022 0 0 0 + 33829 1 38.24457528 -4.250647764 -4.219615281 0.03103248283 0 0 0 + 33830 1 47.53181478 -4.148468405 -4.201821485 0.05335308086 0 0 0 + 33831 1 86.29196363 -4.200159657 -4.188878391 0.01128126666 0 0 0 + 33832 1 88.20913788 -4.195320773 -4.18157159 0.01374918309 0 0 0 + 33833 1 80.11804706 -4.166887609 -4.170121992 0.003234382478 0 0 0 + 33834 1 68.47244915 -4.199401647 -4.16907898 0.03032266786 0 0 0 + 33835 1 52.23663506 -4.129499612 -4.14559678 0.01609716783 0 0 0 + 33836 1 67.20169541 -4.114527301 -4.14145752 0.02693021869 0 0 0 + 33837 1 76.23147692 -4.114796379 -4.131498562 0.01670218249 0 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0.02143408224 0 0 0 + 33853 1 53.88621847 -4.080437562 -4.023499845 0.05693771692 0 0 0 + 33854 1 63.48675345 -4.054080888 -4.023368686 0.03071220225 0 0 0 + 33855 1 45.91746449 -3.951672065 -4.017598104 0.06592603824 0 0 0 + 33856 1 58.20626834 -4.009972753 -4.01180099 0.001828237727 0 0 0 + 33857 1 55.13538508 -4.019163875 -4.009384756 0.00977911976 0 0 0 + 33858 1 96.73115344 -4.009751185 -4.007116279 0.002634906479 0 0 0 + 33859 1 59.83938932 -4.03685649 -4.006000068 0.03085642233 0 0 0 + 33860 1 96.54409886 -4.005367074 -3.98559738 0.0197696939 0 0 0 + 33861 1 42.35704644 -4.02408877 -3.983698026 0.04039074396 0 0 0 + 33862 1 56.45524791 -4.022552791 -3.9831689 0.03938389101 0 0 0 + 33863 1 52.70887975 -4.004706122 -3.970197234 0.03450888875 0 0 0 + 33864 1 58.87641541 -3.949182958 -3.961589184 0.01240622588 0 0 0 + 33865 1 34.97832019 -3.949339727 -3.950817286 0.00147755852 0 0 0 + 33866 1 37.40362365 -3.936308802 -3.946762382 0.01045357996 0 0 0 + 33867 1 69.30058672 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-0.1841899134 -0.03912792914 0.1450619842 0 0 0 + 38259 1 420.0349179 -0.1841899134 -0.03795144496 0.1462384684 0 0 0 + 38260 1 62.44785202 -0.01557295052 -0.03596664662 0.0203936961 0 0 0 + 38261 1 567.4304501 -0.1833233244 -0.03297516314 0.1503481612 0 0 0 + 38262 1 586.2711039 -0.1841899134 -0.02243633022 0.1617535832 0 0 0 + 38263 1 674.918204 -0.1841899134 -0.01789406997 0.1662958434 0 0 0 + 38264 1 779.5770123 -0.1841899134 -0.01553130551 0.1686586079 0 0 0 + 38265 1 780.0480938 -0.1841899134 -0.01486571506 0.1693241983 0 0 0 + 38266 1 72.53698285 0.0224757362 0.02039602066 0.002079715535 0 0 0 + 38267 1 96.25377431 0.03771715915 0.03414266756 0.003574491589 0 0 0 + 38268 1 10.7030049 0.07854670184 0.03546405236 0.04308264948 0 0 0 + 38269 1 15.10894782 0.1114318614 0.04220023044 0.06923163095 0 0 0 + 38270 1 54.58478602 0.03474672649 0.05124148484 0.01649475836 0 0 0 + 38271 1 30.12376214 0.04837914309 0.07869885962 0.03031971653 0 0 0 + 38272 1 35.15080572 0.2204764006 0.164914728 0.05556167259 0 0 0 + 38273 1 91.85329369 0.1513695091 0.1666022419 0.0152327328 0 0 0 + 38274 1 32.84069588 0.1648426048 0.1695157648 0.004673160024 0 0 0 + 38275 1 20.41546945 0.1615915681 0.1848044808 0.02321291274 0 0 0 + 38276 1 77.31720011 0.2748898336 0.2655082752 0.00938155834 0 0 0 + 38277 1 12.06223221 0.3399434313 0.2797905782 0.06015285312 0 0 0 + 38278 1 61.84151084 0.3012435276 0.2910944592 0.01014906843 0 0 0 + 38279 1 40.90567473 0.2824126387 0.2973779759 0.0149653372 0 0 0 + 38280 1 65.20455906 0.2865436374 0.3063090242 0.01976538678 0 0 0 + 38281 1 12.74966442 0.330494296 0.3201793468 0.01031494912 0 0 0 + 38282 1 64.87558457 0.3571821774 0.3588761116 0.001693934191 0 0 0 + 38283 1 45.92257571 0.3646604147 0.3624168569 0.002243557794 0 0 0 + 38284 1 23.10116771 0.3263203603 0.3778376842 0.0515173239 0 0 0 + 38285 1 75.15456457 0.4077202386 0.3863151187 0.0214051199 0 0 0 + 38286 1 29.20130895 0.3861762439 0.4083832789 0.02220703496 0 0 0 + 38287 1 31.10651487 0.4266072748 0.4114012935 0.0152059813 0 0 0 + 38288 1 30.10587924 0.3822276785 0.4163178463 0.03409016777 0 0 0 + 38289 1 61.34263303 0.4507569611 0.4170547306 0.03370223051 0 0 0 + 38290 1 62.89534409 0.4373866074 0.4182430517 0.01914355564 0 0 0 + 38291 1 99.66797382 0.454583277 0.4303956558 0.02418762126 0 0 0 + 38292 1 30.80970584 0.4124785785 0.4576215977 0.04514301924 0 0 0 + 38293 1 59.7248857 0.4499868158 0.4652722143 0.01528539856 0 0 0 + 38294 1 85.00837247 0.5569488496 0.5136288843 0.04331996524 0 0 0 + 38295 1 71.20482879 0.5343911201 0.5174031033 0.01698801684 0 0 0 + 38296 1 10.26310486 0.5235171597 0.5194922573 0.004024902462 0 0 0 + 38297 1 24.77452906 0.6163212241 0.5336764632 0.08264476084 0 0 0 + 38298 1 53.47410211 0.5170071417 0.5357680662 0.01876092453 0 0 0 + 38299 1 34.33164237 0.5687632771 0.5853812219 0.01661794478 0 0 0 + 38300 1 38.3872523 0.6594636311 0.5915473215 0.06791630962 0 0 0 + 38301 1 21.00854358 0.6546982268 0.6104248108 0.04427341597 0 0 0 + 38302 1 30.32318739 0.6215964815 0.6255404625 0.003943981001 0 0 0 + 38303 1 41.5976772 0.6773870836 0.6356981999 0.0416888837 0 0 0 + 38304 1 84.79343108 0.6581107422 0.6388371691 0.01927357309 0 0 0 + 38305 1 67.46925967 0.6597212493 0.6850220986 0.0253008493 0 0 0 + 38306 1 58.98486914 0.7052696145 0.6928056428 0.01246397169 0 0 0 + 38307 1 40.64656702 0.7255785872 0.7150493164 0.01052927074 0 0 0 + 38308 1 52.07758309 0.7320149477 0.7302109553 0.001803992362 0 0 0 + 38309 1 72.91465516 0.7660131845 0.7385968235 0.02741636102 0 0 0 + 38310 1 89.00623687 0.7813464537 0.7494035525 0.03194290119 0 0 0 + 38311 1 39.41100909 0.7569386993 0.7521889098 0.004749789567 0 0 0 + 38312 1 67.77874519 0.7712807797 0.7679419881 0.003338791674 0 0 0 + 38313 1 45.84020205 0.8170126223 0.8003277526 0.01668486972 0 0 0 + 38314 1 21.013624 0.8234525306 0.8102200431 0.01323248758 0 0 0 + 38315 1 48.21009763 0.8307916404 0.8650961524 0.034304512 0 0 0 + 38316 1 74.65410002 0.8856327523 0.8762990792 0.009333673144 0 0 0 + 38317 1 36.01455516 0.9992438557 0.917422283 0.08182157265 0 0 0 + 38318 1 91.40353718 0.9448060737 0.9383882461 0.006417827551 0 0 0 + 38319 1 64.95386947 0.9405088997 0.9388915207 0.001617379061 0 0 0 + 38320 1 69.38786159 0.9607984012 0.9432541858 0.01754421539 0 0 0 + 38321 1 50.63544899 0.9470461292 0.9590287611 0.01198263185 0 0 0 + 38322 1 14.59787148 1.021332658 0.9697428353 0.05158982274 0 0 0 + 38323 1 29.21880732 0.963936749 0.9785733375 0.01463658853 0 0 0 + 38324 1 86.75005828 0.9854917953 0.9864303525 0.0009385571979 0 0 0 + 38325 1 86.8939134 1.016419992 1.009658262 0.006761730524 0 0 0 + 38326 1 91.72675809 1.052796479 1.046974185 0.005822293744 0 0 0 + 38327 1 62.75641713 1.075492296 1.057947448 0.01754484879 0 0 0 + 38328 1 41.42508903 1.117127553 1.102256832 0.01487072087 0 0 0 + 38329 1 96.24761324 1.091773888 1.10442558 0.0126516922 0 0 0 + 38330 1 30.25987314 1.123088304 1.106509564 0.01657874033 0 0 0 + 38331 1 87.97263775 1.114520602 1.107191753 0.007328849132 0 0 0 + 38332 1 39.14336327 1.135110429 1.124401048 0.0107093804 0 0 0 + 38333 1 59.96467362 1.14473004 1.150703028 0.005972987662 0 0 0 + 38334 1 34.88402224 1.210879432 1.201938934 0.008940497504 0 0 0 + 38335 1 51.78476687 1.197883352 1.205647574 0.007764221687 0 0 0 + 38336 1 11.48399638 1.273112988 1.220709891 0.05240309658 0 0 0 + 38337 1 53.05348269 1.251389969 1.236010716 0.01537925276 0 0 0 + 38338 1 28.37930424 1.114395019 1.286883351 0.1724883321 0 0 0 + 38339 1 67.55014105 1.273394568 1.292676654 0.01928208672 0 0 0 + 38340 1 10.30612028 1.381444389 1.305294573 0.07614981558 0 0 0 + 38341 1 29.55039529 1.294653158 1.325935768 0.03128261026 0 0 0 + 38342 1 22.58601761 1.257537677 1.341200674 0.08366299771 0 0 0 + 38343 1 66.69782826 1.398672738 1.359326994 0.03934574437 0 0 0 + 38344 1 23.39147165 1.268547433 1.362977537 0.09443010355 0 0 0 + 38345 1 23.50371897 1.320763152 1.372301654 0.05153850115 0 0 0 + 38346 1 58.79730456 1.382840409 1.392832098 0.00999168924 0 0 0 + 38347 1 47.56911681 1.454156517 1.397420346 0.05673617096 0 0 0 + 38348 1 96.98357799 1.398701333 1.399794267 0.001092934236 0 0 0 + 38349 1 22.59717605 1.365307072 1.429422022 0.06411494959 0 0 0 + 38350 1 97.18524761 1.506053503 1.485241822 0.02081168141 0 0 0 + 38351 1 80.65499369 1.52809207 1.508591638 0.01950043142 0 0 0 + 38352 1 24.40028056 1.580470795 1.542737707 0.03773308746 0 0 0 + 38353 1 54.35734091 1.546711461 1.555503384 0.008791922422 0 0 0 + 38354 1 15.78043925 1.550846054 1.55826289 0.007416836379 0 0 0 + 38355 1 81.7703696 1.560082375 1.578541222 0.01845884671 0 0 0 + 38356 1 12.61661864 1.532313072 1.583474101 0.05116102961 0 0 0 + 38357 1 22.13564483 1.650317937 1.584573033 0.06574490336 0 0 0 + 38358 1 15.80834388 1.586421179 1.585224338 0.001196841245 0 0 0 + 38359 1 84.49691515 1.636416054 1.600262845 0.03615320895 0 0 0 + 38360 1 30.80605089 1.514396591 1.604027812 0.08963122113 0 0 0 + 38361 1 99.00628918 1.635856558 1.612452729 0.02340382947 0 0 0 + 38362 1 50.24583722 1.627077513 1.622284746 0.004792766702 0 0 0 + 38363 1 56.67362564 1.670809099 1.632577588 0.03823151136 0 0 0 + 38364 1 22.88542398 1.637900865 1.652055224 0.01415435939 0 0 0 + 38365 1 38.44334043 1.648570873 1.679752195 0.03118132265 0 0 0 + 38366 1 16.91941975 1.649130826 1.683934585 0.03480375905 0 0 0 + 38367 1 10.34993562 1.697329465 1.712878246 0.01554878033 0 0 0 + 38368 1 55.5948063 1.720887545 1.715161417 0.005726128551 0 0 0 + 38369 1 43.37208844 1.698483487 1.718671005 0.02018751843 0 0 0 + 38370 1 14.11749321 1.753507158 1.741052776 0.01245438125 0 0 0 + 38371 1 88.45211823 1.840339873 1.80641248 0.03392739328 0 0 0 + 38372 1 81.72411846 1.806405263 1.846431309 0.04002604656 0 0 0 + 38373 1 64.72660205 1.82292742 1.859344744 0.03641732335 0 0 0 + 38374 1 25.43900339 1.88789135 1.866976721 0.02091462976 0 0 0 + 38375 1 78.3560498 1.87978821 1.894457361 0.01466915078 0 0 0 + 38376 1 42.92210285 1.883560258 1.921166559 0.03760630129 0 0 0 + 38377 1 35.2816672 1.990382861 1.933320387 0.05706247332 0 0 0 + 38378 1 89.1944317 1.953615477 1.934033326 0.01958215142 0 0 0 + 38379 1 28.26706796 1.926073714 1.948493047 0.02241933293 0 0 0 + 38380 1 51.26058537 1.995168136 1.978547476 0.01662065947 0 0 0 + 38381 1 58.04810921 1.986459096 1.979702055 0.006757040999 0 0 0 + 38382 1 74.65932698 1.987154384 1.986519731 0.0006346523231 0 0 0 + 38383 1 81.46210255 2.01471766 2.002779213 0.01193844624 0 0 0 + 38384 1 49.71789789 2.018149796 2.019316796 0.00116699975 0 0 0 + 38385 1 71.70360874 2.038273972 2.058613164 0.02033919152 0 0 0 + 38386 1 93.76046108 2.084128065 2.059738898 0.02438916693 0 0 0 + 38387 1 92.58725596 2.119605338 2.093743332 0.02586200589 0 0 0 + 38388 1 57.59362126 2.145154629 2.098623422 0.04653120765 0 0 0 + 38389 1 91.90956534 2.135594141 2.118729233 0.0168649084 0 0 0 + 38390 1 92.76681501 2.160914194 2.129384803 0.03152939089 0 0 0 + 38391 1 40.35550402 2.220290069 2.18658286 0.03370720942 0 0 0 + 38392 1 86.01989878 2.220091957 2.208470472 0.0116214852 0 0 0 + 38393 1 18.70020436 2.200946295 2.219449585 0.01850329012 0 0 0 + 38394 1 38.20238755 2.162946995 2.23457204 0.07162504469 0 0 0 + 38395 1 25.9783878 2.314269949 2.258864186 0.05540576229 0 0 0 + 38396 1 31.07818216 2.170449278 2.270222082 0.09977280352 0 0 0 + 38397 1 39.06587579 2.335816541 2.366000983 0.03018444171 0 0 0 + 38398 1 41.33882512 2.315953017 2.405905933 0.08995291585 0 0 0 + 38399 1 28.8535656 2.451113165 2.411234058 0.03987910678 0 0 0 + 38400 1 64.49823513 2.486131264 2.471208629 0.01492263532 0 0 0 + 38401 1 71.51297095 2.470890873 2.481423646 0.01053277284 0 0 0 + 38402 1 21.96610969 2.408350932 2.486341696 0.07799076367 0 0 0 + 38403 1 78.30343425 2.455255431 2.490429662 0.03517423105 0 0 0 + 38404 1 24.20262272 2.404370311 2.494377217 0.09000690598 0 0 0 + 38405 1 42.47697254 2.500279235 2.505155782 0.004876547166 0 0 0 + 38406 1 51.9744675 2.554598267 2.524886621 0.02971164669 0 0 0 + 38407 1 28.46816771 2.532998565 2.527519322 0.005479242457 0 0 0 + 38408 1 25.94659912 2.551060561 2.548850734 0.002209827154 0 0 0 + 38409 1 21.4765465 2.687316893 2.562352206 0.1249646866 0 0 0 + 38410 1 31.13595245 2.638885534 2.56449279 0.07439274418 0 0 0 + 38411 1 29.7728025 2.542735536 2.605026459 0.06229092329 0 0 0 + 38412 1 92.55085326 2.62520337 2.626710803 0.001507433089 0 0 0 + 38413 1 28.17913531 2.698510853 2.694000473 0.004510379571 0 0 0 + 38414 1 95.54508923 2.734269209 2.726757809 0.007511400056 0 0 0 + 38415 1 29.82928019 2.756376133 2.742978515 0.01339761765 0 0 0 + 38416 1 93.80897657 2.789514939 2.807689771 0.01817483235 0 0 0 + 38417 1 74.03141942 2.776171572 2.809258644 0.03308707164 0 0 0 + 38418 1 47.08747549 2.849749369 2.857240613 0.00749124356 0 0 0 + 38419 1 35.35868344 2.859924161 2.860793195 0.0008690339889 0 0 0 + 38420 1 34.19342499 2.791187022 2.861804642 0.07061761975 0 0 0 + 38421 1 33.01543397 2.894567799 2.871415023 0.0231527759 0 0 0 + 38422 1 24.01063405 2.821784877 2.881198468 0.05941359033 0 0 0 + 38423 1 73.3220955 2.952702078 2.937011057 0.0156910213 0 0 0 + 38424 1 67.99736133 2.970774096 2.937230244 0.03354385181 0 0 0 + 38425 1 37.59720841 2.997052791 2.97994096 0.01711183081 0 0 0 +# Hf_mp100_primitive_EOS_1D_form_sorted.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 38426 1 21.60211572 -7.152768222 -7.134578859 0.01818936325 0 0 0 + 38427 1 23.40849781 -7.14547129 -7.12459092 0.0208803699 0 0 0 + 38428 1 24.77916663 -7.08048321 -7.066509038 0.01397417225 0 0 0 + 38429 1 18.73778883 -6.941142132 -6.90858369 0.03255844226 0 0 0 + 38430 1 39.09090986 -5.49688455 -5.455648311 0.04123623894 0 0 0 + 38431 1 41.49462353 -5.190139389 -5.148303894 0.04183549555 0 0 0 + 38432 1 13.47732165 -4.894157475 -4.918565663 0.02440818782 0 0 0 + 38433 1 53.38158513 -3.815789379 -3.78616542 0.02962395885 0 0 0 + 38434 1 55.8816018 -3.569572217 -3.541711817 0.02786039988 0 0 0 + 38435 1 63.52655292 -2.911353686 -2.886369583 0.0249841029 0 0 0 + 38436 1 66.88901655 -2.665263561 -2.641817203 0.02344635844 0 0 0 + 38437 1 68.14889535 -2.579704752 -2.555106223 0.0245985287 0 0 0 + 38438 1 71.864217 -2.347481848 -2.317501317 0.02998053041 0 0 0 + 38439 1 97.22173879 -1.3188196 -1.270351075 0.04846852543 0 0 0 + 38440 1 103.9671086 -1.151613111 -1.10125559 0.05035752149 0 0 0 + 38441 1 123.6873222 -0.8020560897 -0.7530181767 0.04903791302 0 0 0 + 38442 1 129.9025317 -0.7222274035 -0.6748076254 0.04741977814 0 0 0 + 38443 1 141.7972376 -0.5971145515 -0.5564805553 0.04063399621 0 0 0 + 38444 1 144.4031375 -0.5737395771 -0.5347736262 0.03896595085 0 0 0 + 38445 1 147.6138368 -0.5466661944 -0.5100041919 0.0366620025 0 0 0 + 38446 1 157.8554337 -0.4717318315 -0.4439384894 0.02779334207 0 0 0 + 38447 1 164.2662817 -0.4326885409 -0.4098709252 0.02281761564 0 0 0 + 38448 1 172.4483397 -0.3905842286 -0.3722896912 0.01829453744 0 0 0 + 38449 1 191.7481156 -0.3200037176 -0.3029519558 0.01705176186 0 0 0 + 38450 1 202.7437141 -0.2930110958 -0.2729060981 0.02010499767 0 0 0 + 38451 1 205.2245804 -0.2877207252 -0.2668331975 0.02088752768 0 0 0 + 38452 1 215.7540641 -0.2668182811 -0.2434971229 0.02332115822 0 0 0 + 38453 1 223.454439 -0.2520093528 -0.1846286953 0.06738065755 0 0 0 + 38454 1 225.8306804 -0.2474416312 -0.180052965 0.0673886662 0 0 0 + 38455 1 289.937604 -0.172447262 -0.09844330369 0.0740039583 0 0 0 + 38456 1 307.7805072 -0.1733700745 -0.084917069 0.08845300547 0 0 0 + 38457 1 346.2925283 -0.1834446148 -0.06316660171 0.1202780131 0 0 0 + 38458 1 385.5001442 -0.1841899134 -0.04810727765 0.1360826357 0 0 0 + 38459 1 411.2428647 -0.1841899134 -0.04084510352 0.1433448099 0 0 0 + 38460 1 561.7313989 -0.1841899134 -0.02056418701 0.1636257264 0 0 0 + 38461 1 676.7174543 -0.1841899134 -0.01616206539 0.168027848 0 0 0 + 38462 1 6.676140917 13.07467997 13.17979514 0.1051151623 0 0 0 +# Hf_mp100_primitive_EOS_3D_form_sorted.xyz + config # atoms volume energy DFT energy energy error force DFT force force error + 38463 1 24.20011304 -7.032963852 -7.024140233 0.008823619131 0 0 0 + 38464 1 22.65632241 -6.969469553 -7.014728495 0.04525894184 0 0 0 + 38465 1 23.89566259 -6.806115824 -6.852535858 0.04642003397 0 0 0 + 38466 1 26.35033538 -6.781232458 -6.841415654 0.06018319609 0 0 0 + 38467 1 26.76149767 -6.795394132 -6.828407252 0.03301311948 0 0 0 + 38468 1 24.89982751 -6.721421888 -6.823587027 0.1021651392 0 0 0 + 38469 1 23.74351813 -6.731666247 -6.804266537 0.07260028953 0 0 0 + 38470 1 27.4399731 -6.7946747 -6.800414629 0.005739929479 0 0 0 + 38471 1 21.98590333 -6.708546889 -6.751599856 0.04305296675 0 0 0 + 38472 1 24.51180796 -6.671026731 -6.748763069 0.07773633745 0 0 0 + 38473 1 28.74241062 -6.733732582 -6.73060845 0.003124131765 0 0 0 + 38474 1 26.50384402 -6.621811581 -6.648744906 0.02693332567 0 0 0 + 38475 1 20.87040337 -6.471194131 -6.586053687 0.1148595561 0 0 0 + 38476 1 27.09064263 -6.5329374 -6.557866775 0.02492937552 0 0 0 + 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1 54.85009712 -5.112075128 -5.037011239 0.07506388952 0 0 0 + 38537 1 37.87333396 -4.983862234 -5.036400207 0.05253797254 0 0 0 + 38538 1 39.74274827 -4.987615668 -5.028852177 0.04123650962 0 0 0 + 38539 1 43.40379647 -5.020879813 -5.018870906 0.002008907304 0 0 0 + 38540 1 42.72576071 -5.050771066 -5.008028938 0.04274212772 0 0 0 + 38541 1 23.66482991 -5.080877844 -5.000870439 0.08000740462 0 0 0 + 38542 1 53.67236857 -5.023827051 -4.990353239 0.03347381155 0 0 0 + 38543 1 54.47561297 -5.021893115 -4.989309274 0.0325838405 0 0 0 + 38544 1 56.8043124 -5.013215794 -4.979439978 0.033775816 0 0 0 + 38545 1 54.77122139 -5.025716762 -4.97123833 0.05447843195 0 0 0 + 38546 1 28.06681354 -4.911902942 -4.968442089 0.0565391468 0 0 0 + 38547 1 24.0097536 -4.90556617 -4.954917759 0.04935158869 0 0 0 + 38548 1 48.24977415 -5.053437685 -4.949053433 0.1043842514 0 0 0 + 38549 1 34.46221055 -4.951933528 -4.946612164 0.005321364233 0 0 0 + 38550 1 21.13238204 -4.985454261 -4.935136307 0.05031795353 0 0 0 + 38551 1 54.99403055 -4.960146453 -4.921647488 0.038498965 0 0 0 + 38552 1 54.23673752 -4.909904472 -4.909862918 4.155343376e-05 0 0 0 + 38553 1 29.56010211 -4.944199783 -4.905457667 0.03874211548 0 0 0 + 38554 1 41.62705777 -4.829844213 -4.899226396 0.06938218337 0 0 0 + 38555 1 52.59391455 -5.001112026 -4.891359857 0.109752169 0 0 0 + 38556 1 43.86719383 -4.864476801 -4.890790459 0.02631365854 0 0 0 + 38557 1 37.27812828 -4.811931606 -4.864640183 0.05270857744 0 0 0 + 38558 1 60.31605485 -4.873359374 -4.86343744 0.009921933764 0 0 0 + 38559 1 45.21991001 -4.91934058 -4.855085586 0.06425499377 0 0 0 + 38560 1 59.50064233 -4.850847926 -4.841714184 0.009133741744 0 0 0 + 38561 1 66.76110575 -4.866800329 -4.839199852 0.0276004764 0 0 0 + 38562 1 26.55779423 -4.80851769 -4.834228877 0.02571118688 0 0 0 + 38563 1 41.55464324 -4.766977534 -4.819558403 0.05258086921 0 0 0 + 38564 1 58.60708417 -4.854863531 -4.819056489 0.03580704189 0 0 0 + 38565 1 47.82688529 -4.760114556 -4.803947232 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7.18790315 14.61146708 14.2346379 0.3768291848 0 0 0 + 51936 1 16.56373115 14.47742192 14.24445658 0.2329653411 0 0 0 + 51937 1 8.670056963 14.57716925 14.48517665 0.09199260465 0 0 0 + 51938 1 36.74647868 14.51144242 14.62994012 0.1184977018 0 0 0 + 51939 1 10.60670956 14.32748373 14.63703944 0.3095557104 0 0 0 + 51940 1 4.870414318 14.85198634 14.6408674 0.2111189461 0 0 0 + 51941 1 36.22532835 14.62983573 14.75577332 0.1259375846 0 0 0 + 51942 1 17.47565601 15.03318476 14.88671518 0.1464695805 0 0 0 + 51943 1 9.153578904 14.76658148 14.97236995 0.2057884702 0 0 0 + 51944 1 38.7304238 14.93774403 14.97728976 0.03954573014 0 0 0 + 51945 1 2.885690444 14.42447885 14.9918684 0.567389551 0 0 0 diff --git a/examples/DFT-subsampling/DPP_training/Hf/HfO2FPOD_training_errors.pod b/examples/DFT-subsampling/DPP_training/Hf/HfO2FPOD_training_errors.pod new file mode 100644 index 00000000..133c4b74 --- /dev/null +++ b/examples/DFT-subsampling/DPP_training/Hf/HfO2FPOD_training_errors.pod @@ -0,0 +1,29 @@ +**************** Begin of Error Analysis for the Training Data Set **************** +--------------------------------------------------------------------------------------------------------------------------- + File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force +--------------------------------------------------------------------------------------------------------------------------- +Hf128_MC_rattled_mp100_form_sorted.xyz 76 9728 0.005097 0.005721 0.128172 0.164395 +Hf128_MC_rattled_mp103_form_sorted.xyz 12 1536 0.012707 0.017490 0.159344 0.205455 +Hf128_MC_rattled_random_form_sorted.xyz 124 15872 0.023796 0.025652 0.295837 0.389306 +Hf2_gas_form_sorted.xyz 63 126 0.063478 0.080521 0.087106 0.217110 +Hf2_mp103_EOS_1D_form_sorted.xyz 91 182 0.043395 0.052563 0.000002 0.000005 +Hf2_mp103_EOS_3D_form_sorted.xyz 4437 8874 0.028522 0.041463 0.064457 0.153331 +Hf2_mp103_EOS_6D_form_sorted.xyz 8077 16154 0.031891 0.049949 0.094924 0.193149 +HfO2_figshare_form_sorted.xyz 513 50750 0.004937 0.006500 0.124342 0.167539 +HfO2_mp352_EOS_1D_form_sorted.xyz 112 1344 0.011358 0.012850 0.039550 0.053849 +HfO2_mp550893_EOS_1D_form_sorted.xyz 65 195 0.019022 0.026343 0.000090 0.000508 +HfO2_mp550893_EOS_6D_form_sorted.xyz 12765 38295 0.024245 0.034777 0.059607 0.130631 +HfO_EOS_6D_form_sorted.xyz 7237 14474 0.022218 0.031917 0.001420 0.018106 +HfO_gas_form_sorted.xyz 129 258 0.007752 0.024816 0.028570 0.065918 +Hf_mp100_EOS_1D_form_sorted.xyz 37 37 0.057238 0.076505 0.000000 0.000000 +Hf_mp100_EOS_3D_form_sorted.xyz 1691 1691 0.032657 0.049885 0.000000 0.000000 +Hf_mp100_EOS_6D_form_sorted.xyz 2996 2996 0.023730 0.034286 0.000000 0.000000 +Hf_mp100_primitive_EOS_1D_form_sorted.xyz 37 37 0.052678 0.067729 0.000000 0.000000 +Hf_mp100_primitive_EOS_3D_form_sorted.xyz 1665 1665 0.026263 0.037030 0.000000 0.000000 +O2_gas_form_sorted.xyz 204 408 0.063950 0.083066 0.075771 0.190771 +O2_mp607540_EOS_6D_form_sorted.xyz 8253 16506 0.075737 0.111845 0.353885 0.726441 +O_EOS_6D_form_sorted.xyz 3361 3361 0.070968 0.094037 0.000000 0.000000 +--------------------------------------------------------------------------------------------------------------------------- +All files 51945 184489 0.037013 0.061469 0.123854 0.279027 +--------------------------------------------------------------------------------------------------------------------------- +**************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/DFT-subsampling/subsampling_dpp.jl b/examples/DFT-subsampling/subsampling_dpp.jl new file mode 100644 index 00000000..f5bce38a --- /dev/null +++ b/examples/DFT-subsampling/subsampling_dpp.jl @@ -0,0 +1,86 @@ +push!(Base.LOAD_PATH, "../../") + +using PotentialLearning +using LinearAlgebra, Random, Statistics, StatsBase, Distributions +using AtomsBase, Unitful, UnitfulAtomic +using InteratomicPotentials, InteratomicBasisPotentials +using Determinantal +using CairoMakie +using InvertedIndices +using CSV +using JLD +using DataFrames + +include("subsampling_utils.jl") + + +# load dataset ------------------------------------------------------------------- +elname = "Hf" +elspec = [:Hf] +inpath = "./DFT_data/$elname/" +outpath = "./DPP_training/$elname/" + +# read all data +file_arr = readext(inpath, "xyz") +nfile = length(file_arr) +confs_arr = [load_data(inpath*file, ExtXYZ(u"eV", u"Å")) for file in file_arr] +confs = concat_dataset(confs_arr) + +# id of configurations per file +n = 0 +confs_id = Vector{Vector{Int64}}(undef, nfile) +for k = 1:nfile + confs_id[k] = (n+1):(n+length(confs_arr[k])) + n += length(confs_arr[k]) +end + +# read single file +# datafile = "Hf_mp100_EOS_1D_form_sorted.xyz" +# confs = load_data(inpath*datafile, ExtXYZ(u"eV", u"Å")) + + +# define ACE basis --------------------------------------------------------------- +nbody = 4 +deg = 5 +ace = ACE(species = elspec, # species + body_order = nbody, # n-body + polynomial_degree = deg, # degree of polynomials + wL = 1.0, # Defaults, See ACE.jl documentation + csp = 1.0, # Defaults, See ACE.jl documentation + r0 = 1.0, # minimum distance between atoms + rcutoff = 10.0) + + +# Update dataset by adding energy (local) descriptors ---------------------------- +println("Computing local descriptors") +@time e_descr = compute_local_descriptors(confs, ace) +@time f_descr = compute_force_descriptors(confs, ace) +JLD.save(outpath*"Hf_energy_descriptors.jld", "e_descr", e_descr) +JLD.save(outpath*"Hf_force_descriptors.jld", "f_descr", f_descr) + +ds = DataSet(confs .+ e_descr .+ f_descr) +ndata = length(ds) + +# compute cross validation error from training ----------------------------------- + +batch_size = [2000, 1000, 500, 200, 100] +# batch_size = [80, 40, 20] +sel_ind = Dict{Int64, Vector}() +cond_num = Dict{Int64, Vector}() + +for bs in batch_size + println("=============== starting batch size $bs ===============") + sel_ind[bs], cond_num[bs] = cross_validation_training(ds; ndiv=5, dpp_batch=bs) +end + +JLD.save(outpath*"$(elname)_ACE-$(nbody)-$(deg)_DPP_indices_and_condnum.jld", + "ind", sel_ind, + "condnum", cond_num) + + + + + + + + diff --git a/examples/DFT-subsampling/subsampling_utils.jl b/examples/DFT-subsampling/subsampling_utils.jl new file mode 100644 index 00000000..b70f36ee --- /dev/null +++ b/examples/DFT-subsampling/subsampling_utils.jl @@ -0,0 +1,134 @@ +function readext(path::String, ext::String) + dir = readdir(path) + substr = [split(f, ".") for f in dir] + id = findall(x -> x[end] == ext, substr) + return dir[id] +end + + +function concat_dataset(confs::Vector{DataSet}) + N = length(confs) + confs_vec = [[confs[i][j] for j = 1:length(confs[i])] for i = 1:N] + confs_all = reduce(vcat, confs_vec) + return DataSet(confs_all) +end + + +function train_potential(ds_train::DataSet, ace::ACE, dpp_batch::Int64) + # learn with DPP + lb = LBasisPotentialExt(ace) + dpp = kDPP(ds_train, GlobalMean(), DotProduct(); batch_size = dpp_batch) + dpp_inds = get_random_subset(dpp) + lp = learn!(lb, ds_train[dpp_inds], [100, 1], false) + + cond_num = compute_cond_num(lp) + return lb, cond_num, dpp_inds +end + + +function compute_cond_num(lp::PotentialLearning.UnivariateLinearProblem) + A = reduce(hcat, lp.iv_data)' + return cond(A) +end + + +function compute_cond_num(lp::PotentialLearning.CovariateLinearProblem) + B = reduce(hcat, lp.B)' + dB = reduce(hcat, lp.dB)' + A = [B; dB] + return cond(A) +end + + +function cross_validation_training(ds; ndiv=10, + dpp_batch=Int(floor(2*length(ds) / ndiv)) + ) + + # retrieve DFT data + energies = get_all_energies(ds) + forces = reduce(vcat,[sum(norm.(get_values(get_forces(ds[c])))) + for c in 1:length(ds)]) # magnitude + + # init arrays + cond_num = zeros(ndiv) + e_err = Matrix{Float64}(undef, (length(ds), ndiv)) + f_err = Matrix{Float64}(undef, (length(ds), ndiv)) + e_mae, e_rmse = Dict(f => zeros(ndiv) for f in file_arr), Dict(f => zeros(ndiv) for f in file_arr) + f_mae, f_rmse = Dict(f => zeros(ndiv) for f in file_arr), Dict(f => zeros(ndiv) for f in file_arr) + sel_ind = Vector{Vector{Int64}}(undef, ndiv) + + # make random divisions of data + ndata = length(ds) + ncut = Int(floor(ndata / ndiv)) + ind_all = rand(1:ndata, ndata) + ind = [ind_all[(k*ncut+1):((k+1)*ncut)] for k = 0:(ndiv-1)] + + # iterate over divisions + for i = 1:ndiv + println("batch $i") + # split train/test sets + train_ind = reduce(vcat, ind[Not(i)]) + ds_train = ds[train_ind] + + # train using dpp + lb, cond_num[i], dpp_ind = train_potential(ds_train, ace, dpp_batch) + sel_ind[i] = train_ind[dpp_ind] + + # get predicted energies + e_pred = get_all_energies(ds, lb) + f_pred = get_all_forces_mag(ds, lb) + e_err[:,i] = energies - e_pred + f_err[:,i] = forces - f_pred + + for j = 1:nfile + e_mae[file_arr[j]][i], e_rmse[file_arr[j]][i], _ = calc_metrics(energies[confs_id[j]], e_pred[confs_id[j]]) + f_mae[file_arr[j]][i], f_rmse[file_arr[j]][i], _ = calc_metrics(forces[confs_id[j]], f_pred[confs_id[j]]) + end + end + + # populate DataFrame + df_conf = DataFrame("config" => 1:length(ds), + "file" => reduce(vcat, [[file_arr[j] for i = 1:length(confs_arr[j])] for j = 1:nfile]), + "DFT energy" => energies, + "energy err mean" => mean(e_err, dims=2)[:], # mean error from k-fold CV + "energy err std" => std(e_err, dims=2)[:], # std of error + "DFT force" => forces, + "force err mean" => mean(f_err, dims=2)[:], # mean error from k-fold CV + "force err std" => std(f_err, dims=2)[:], # std of error + ) + + df_meta = DataFrame("file" => file_arr, + "# configs" => [length(conf) for conf in confs_id], + "E mae mean" => [mean(e_mae[k]) for k in keys(e_mae)], + "E mae std" => [std(e_mae[k]) for k in keys(e_mae)], + "E rmse mean" => [mean(e_rmse[k]) for k in keys(e_rmse)], + "E rmse std" => [std(e_rmse[k]) for k in keys(e_rmse)], + "F mae mean" => [mean(f_mae[k]) for k in keys(f_mae)], + "F mae std" => [std(f_mae[k]) for k in keys(f_mae)], + "F rmse mean" => [mean(f_rmse[k]) for k in keys(f_rmse)], + "F rmse std" => [std(f_rmse[k]) for k in keys(f_rmse)], + ) + + # write to file + CSV.write(outpath*"$(elname)_ACE-$(nbody)-$(deg)_train_full_nDPP=$(dpp_batch).csv", df_conf) + CSV.write(outpath*"$(elname)_ACE-$(nbody)-$(deg)_train_metadata_nDPP=$(dpp_batch).csv", df_meta) + + return sel_ind, cond_num +end + + +# function get_all_forces_mag(ds::DataSet) + # for c in ds + # force_coord = reduce(hcat, get_values(get_forces(c)))' + # sum(force_coord, dims=1) + + + +function get_all_forces_mag( + ds::DataSet, + lb::PotentialLearning.LinearBasisPotential +) + force_descriptors = [reduce(vcat, get_values(get_force_descriptors(dsi)) ) for dsi in ds] + force_pred = [lb.β0[1] .+ dB' * lb.β for dB in [reduce(hcat, fi) for fi in force_descriptors]] + return [sum(norm.([f[k:k+2] for k = 1:3:length(f)])) for f in force_pred] +end \ No newline at end of file diff --git a/examples/Si-3Body-LAMMPS/data.xyz b/examples/Si-3Body-LAMMPS/data.xyz deleted file mode 100644 index b7ab3293..00000000 --- a/examples/Si-3Body-LAMMPS/data.xyz +++ /dev/null @@ -1,13266 +0,0 @@ -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.975970e+02 stress="-2.787423e+02 -2.787423e+02 -2.787423e+02 1.411579e-01 1.411579e-01 1.411579e-01" pbc="T T T" -Si 6.788750e+00 1.357750e+00 1.357750e+00 6.501040e-13 1.004240e-05 1.004240e-05 -Si 9.504250e+00 4.073250e+00 1.357750e+00 1.004240e-05 6.649150e-13 1.004240e-05 -Si 9.504250e+00 1.357750e+00 4.073250e+00 1.004240e-05 1.004240e-05 6.652230e-13 -Si 1.357750e+00 1.357750e+00 1.357750e+00 1.004240e-05 1.004240e-05 1.004240e-05 -Si 4.073250e+00 4.073250e+00 1.357750e+00 4.378900e-15 4.378980e-15 1.004240e-05 -Si 6.788750e+00 6.788750e+00 1.357750e+00 -6.892340e-15 -6.892350e-15 1.004240e-05 -Si 9.504250e+00 9.504250e+00 1.357750e+00 1.004240e-05 1.004240e-05 1.004240e-05 -Si 4.073250e+00 1.357750e+00 4.073250e+00 4.344640e-15 1.004240e-05 4.310460e-15 -Si 6.788750e+00 4.073250e+00 4.073250e+00 -8.020760e-15 7.369690e-15 2.584350e-15 -Si 9.504250e+00 6.788750e+00 4.073250e+00 1.004240e-05 -9.430950e-15 3.105510e-15 -Si 6.788750e+00 1.357750e+00 6.788750e+00 -7.131660e-15 1.004240e-05 -6.721000e-15 -Si 9.504250e+00 4.073250e+00 6.788750e+00 1.004240e-05 3.071170e-15 -9.225710e-15 -Si 9.504250e+00 1.357750e+00 9.504250e+00 1.004240e-05 1.004240e-05 1.004240e-05 -Si 1.357750e+00 6.788750e+00 1.357750e+00 1.004240e-05 6.501040e-13 1.004240e-05 -Si 4.073250e+00 9.504250e+00 1.357750e+00 6.649150e-13 1.004240e-05 1.004240e-05 -Si 1.357750e+00 4.073250e+00 4.073250e+00 1.004240e-05 4.344720e-15 4.310570e-15 -Si 4.073250e+00 6.788750e+00 4.073250e+00 7.369760e-15 -8.020910e-15 2.584540e-15 -Si 6.788750e+00 9.504250e+00 4.073250e+00 -9.431100e-15 1.004240e-05 3.105520e-15 -Si 1.357750e+00 1.357750e+00 6.788750e+00 1.004240e-05 1.004240e-05 6.502070e-13 -Si 4.073250e+00 4.073250e+00 6.788750e+00 4.994370e-15 4.994410e-15 -5.131320e-15 -Si 6.788750e+00 6.788750e+00 6.788750e+00 -8.397040e-15 -8.397040e-15 -8.259990e-15 -Si 9.504250e+00 9.504250e+00 6.788750e+00 1.004240e-05 1.004240e-05 6.568740e-13 -Si 4.073250e+00 1.357750e+00 9.504250e+00 6.651200e-13 1.004240e-05 1.004240e-05 -Si 6.788750e+00 4.073250e+00 9.504250e+00 -9.225750e-15 2.934350e-15 1.004240e-05 -Si 9.504250e+00 6.788750e+00 9.504250e+00 1.004240e-05 6.551730e-13 1.004240e-05 -Si 1.357750e+00 9.504250e+00 4.073250e+00 1.004240e-05 1.004240e-05 6.652230e-13 -Si 1.357750e+00 6.788750e+00 6.788750e+00 1.004240e-05 -7.131820e-15 -6.720590e-15 -Si 4.073250e+00 9.504250e+00 6.788750e+00 3.071000e-15 1.004240e-05 -9.225350e-15 -Si 1.357750e+00 4.073250e+00 9.504250e+00 1.004240e-05 6.651200e-13 1.004240e-05 -Si 4.073250e+00 6.788750e+00 9.504250e+00 2.934260e-15 -9.225640e-15 1.004240e-05 -Si 6.788750e+00 9.504250e+00 9.504250e+00 6.551730e-13 1.004240e-05 1.004240e-05 -Si 1.357750e+00 9.504250e+00 9.504250e+00 1.004240e-05 1.004240e-05 1.004240e-05 -Si 5.431000e+00 1.000000e-06 1.000000e-06 7.756480e-12 -2.089200e-05 -2.089200e-05 -Si 8.146500e+00 2.715500e+00 1.000000e-06 4.035910e-07 4.035910e-07 -2.089200e-05 -Si 8.146500e+00 1.000000e-06 2.715500e+00 4.035910e-07 -2.089200e-05 4.035910e-07 -Si 1.000000e-06 1.000000e-06 1.000000e-06 -2.089200e-05 -2.089200e-05 -2.089200e-05 -Si 2.715500e+00 2.715500e+00 1.000000e-06 4.035920e-07 4.035920e-07 -2.089200e-05 -Si 5.431000e+00 5.431000e+00 1.000000e-06 -2.052130e-16 -2.054940e-16 -2.089200e-05 -Si 8.146500e+00 8.146500e+00 1.000000e-06 4.035900e-07 4.035900e-07 -2.089200e-05 -Si 2.715500e+00 1.000000e-06 2.715500e+00 4.035920e-07 -2.089200e-05 4.035920e-07 -Si 5.431000e+00 2.715500e+00 2.715500e+00 4.337080e-13 4.035950e-07 4.035950e-07 -Si 8.146500e+00 5.431000e+00 2.715500e+00 4.035940e-07 4.307780e-13 4.035940e-07 -Si 5.431000e+00 1.000000e-06 5.431000e+00 -1.367590e-16 -2.089200e-05 -2.052300e-16 -Si 8.146500e+00 2.715500e+00 5.431000e+00 4.035940e-07 4.035940e-07 4.331540e-13 -Si 8.146500e+00 1.000000e-06 8.146500e+00 4.035900e-07 -2.089200e-05 4.035900e-07 -Si 1.000000e-06 5.431000e+00 1.000000e-06 -2.089200e-05 7.756480e-12 -2.089200e-05 -Si 2.715500e+00 8.146500e+00 1.000000e-06 4.035910e-07 4.035910e-07 -2.089200e-05 -Si 1.000000e-06 2.715500e+00 2.715500e+00 -2.089200e-05 4.035920e-07 4.035920e-07 -Si 2.715500e+00 5.431000e+00 2.715500e+00 4.035950e-07 4.337080e-13 4.035950e-07 -Si 5.431000e+00 8.146500e+00 2.715500e+00 4.307780e-13 4.035940e-07 4.035940e-07 -Si 1.000000e-06 1.000000e-06 5.431000e+00 -2.089200e-05 -2.089200e-05 7.756520e-12 -Si 2.715500e+00 2.715500e+00 5.431000e+00 4.035950e-07 4.035950e-07 4.336390e-13 -Si 5.431000e+00 5.431000e+00 5.431000e+00 -2.738230e-16 -2.737140e-16 2.636920e-19 -Si 8.146500e+00 8.146500e+00 5.431000e+00 4.035930e-07 4.035930e-07 4.304170e-13 -Si 2.715500e+00 1.000000e-06 8.146500e+00 4.035910e-07 -2.089200e-05 4.035910e-07 -Si 5.431000e+00 2.715500e+00 8.146500e+00 4.308120e-13 4.035940e-07 4.035940e-07 -Si 8.146500e+00 5.431000e+00 8.146500e+00 4.035930e-07 4.304510e-13 4.035930e-07 -Si 1.000000e-06 8.146500e+00 2.715500e+00 -2.089200e-05 4.035910e-07 4.035910e-07 -Si 1.000000e-06 5.431000e+00 5.431000e+00 -2.089200e-05 -1.371920e-16 -2.054470e-16 -Si 2.715500e+00 8.146500e+00 5.431000e+00 4.035940e-07 4.035940e-07 4.331540e-13 -Si 1.000000e-06 2.715500e+00 8.146500e+00 -2.089200e-05 4.035910e-07 4.035910e-07 -Si 2.715500e+00 5.431000e+00 8.146500e+00 4.035940e-07 4.308120e-13 4.035940e-07 -Si 5.431000e+00 8.146500e+00 8.146500e+00 4.304510e-13 4.035930e-07 4.035930e-07 -Si 1.000000e-06 8.146500e+00 8.146500e+00 -2.089200e-05 4.035900e-07 4.035900e-07 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.973357e+02 stress="-4.494921e+02 -4.882927e+02 -4.611320e+02 5.209242e+02 -7.376162e+02 -1.333271e+03" pbc="T T T" -Si 6.774060e+00 1.335240e+00 1.352120e+00 3.344040e-01 1.920420e-01 -2.686240e-02 -Si 9.497420e+00 4.055040e+00 1.348420e+00 4.427350e-01 1.585710e-02 2.275950e-01 -Si 9.509330e+00 1.369110e+00 4.073210e+00 -1.050820e-01 -3.443160e-01 -1.126250e-01 -Si 1.347740e+00 1.367230e+00 1.366320e+00 4.270720e-01 -2.484950e-01 -1.945970e-01 -Si 4.062330e+00 4.089400e+00 1.361340e+00 3.781560e-01 -1.705150e-01 1.481850e-01 -Si 6.789110e+00 6.797830e+00 1.367110e+00 -1.529950e-01 9.925290e-03 -4.702200e-02 -Si 9.485240e+00 9.505390e+00 1.374270e+00 1.987780e-01 1.134100e-01 -3.338250e-01 -Si 4.085840e+00 1.334480e+00 4.078880e+00 -1.586690e-01 4.672400e-01 -1.977740e-01 -Si 6.800900e+00 4.082530e+00 4.075200e+00 -1.802160e-01 -1.026080e-01 -1.093840e-01 -Si 9.500720e+00 6.764120e+00 4.078380e+00 2.270340e-02 5.108840e-01 -1.903860e-01 -Si 6.781270e+00 1.372510e+00 6.789060e+00 2.772900e-01 -3.472700e-01 -2.776500e-01 -Si 9.485340e+00 4.089290e+00 6.801910e+00 3.905680e-01 -3.924840e-01 -3.761870e-01 -Si 9.509350e+00 1.357360e+00 9.517220e+00 1.984430e-01 -8.672190e-02 -3.029010e-01 -Si 1.365330e+00 6.796410e+00 1.344500e+00 -2.491480e-01 -1.096270e-01 3.050610e-01 -Si 4.060800e+00 9.489490e+00 1.342830e+00 -3.457820e-02 3.489410e-01 3.013740e-01 -Si 1.338440e+00 4.070050e+00 4.070450e+00 3.645470e-01 -3.185200e-02 2.775640e-01 -Si 4.083170e+00 6.777530e+00 4.063240e+00 -2.329740e-01 1.933350e-01 -8.967140e-03 -Si 6.805090e+00 9.501000e+00 4.089890e+00 -3.467140e-01 -6.729100e-03 -2.527350e-01 -Si 1.359540e+00 1.373990e+00 6.784670e+00 -1.124570e-01 -3.705850e-01 1.485020e-01 -Si 4.084020e+00 4.090340e+00 6.782560e+00 -2.723360e-01 -4.574310e-01 2.612140e-01 -Si 6.784630e+00 6.781430e+00 6.808030e+00 -7.256060e-02 2.569370e-01 -5.026110e-01 -Si 9.519810e+00 9.500140e+00 6.785480e+00 -2.270550e-01 3.611980e-01 -1.835150e-01 -Si 4.082150e+00 1.367040e+00 9.480750e+00 -2.574760e-01 -3.404040e-01 5.388930e-01 -Si 6.783840e+00 4.077700e+00 9.508690e+00 1.768280e-01 -1.764790e-01 -4.314340e-02 -Si 9.507480e+00 6.790130e+00 9.501840e+00 -1.824520e-01 1.274510e-02 -2.323360e-03 -Si 1.371570e+00 9.507420e+00 4.081420e+00 -2.668810e-01 -9.804870e-02 -1.481610e-01 -Si 1.344010e+00 6.801870e+00 6.805520e+00 2.886250e-01 -1.369890e-01 -3.396530e-01 -Si 4.092640e+00 9.519730e+00 6.793260e+00 -2.336800e-01 -5.107850e-01 -2.376580e-01 -Si 1.361730e+00 4.067500e+00 9.516030e+00 1.463850e-01 1.173680e-01 -1.888540e-01 -Si 4.071490e+00 6.768040e+00 9.489810e+00 -1.817720e-01 5.245470e-01 5.717650e-01 -Si 6.785230e+00 9.494650e+00 9.514410e+00 4.391710e-02 2.670220e-01 -3.710990e-01 -Si 1.348490e+00 9.520510e+00 9.483970e+00 1.466260e-01 -3.492930e-01 1.064180e-01 -Si 5.419320e+00 -1.499160e-02 -1.140610e-03 -5.487140e-02 1.302300e-01 -1.983420e-01 -Si 8.161100e+00 2.706050e+00 3.019390e-03 -5.156020e-01 -5.041160e-02 -5.230160e-02 -Si 8.135260e+00 -3.119760e-04 2.731720e+00 1.435740e-01 1.037110e-01 -9.371960e-02 -Si 1.383520e-02 -1.611900e-02 -7.607590e-03 -3.846970e-01 2.907940e-01 3.406340e-01 -Si 2.736040e+00 2.732480e+00 5.849050e-03 -2.945480e-01 -3.611140e-01 -6.762120e-02 -Si 5.428630e+00 5.436880e+00 7.527400e-03 1.552090e-02 -3.965790e-03 -4.074180e-02 -Si 8.130350e+00 8.158070e+00 -7.848240e-04 3.112150e-01 -2.804760e-01 1.282520e-01 -Si 2.715530e+00 -7.457410e-03 2.721070e+00 4.913290e-02 8.723070e-02 -2.141570e-01 -Si 5.451510e+00 2.712500e+00 2.704610e+00 -4.202980e-01 7.208060e-02 2.184860e-01 -Si 8.155280e+00 5.416650e+00 2.696720e+00 -1.271420e-01 1.660260e-01 2.130150e-01 -Si 5.437290e+00 -5.680610e-03 5.415220e+00 2.041230e-01 9.571260e-02 4.259620e-01 -Si 8.160670e+00 2.707760e+00 5.409810e+00 -2.508200e-01 3.545310e-01 4.975910e-01 -Si 8.160550e+00 5.810080e-03 8.134380e+00 -2.674230e-01 -1.249730e-01 2.656940e-01 -Si 7.647880e-03 5.420600e+00 -5.145830e-04 -1.618500e-01 1.283140e-01 2.138800e-02 -Si 2.696790e+00 8.162080e+00 8.932220e-03 2.620200e-01 -3.538150e-01 -7.218520e-01 -Si 6.569290e-03 2.696200e+00 2.732680e+00 -3.195330e-01 4.125260e-01 -3.808240e-01 -Si 2.711530e+00 5.433600e+00 2.722410e+00 -1.346090e-01 -6.963030e-04 -1.143550e-01 -Si 5.411390e+00 8.164620e+00 2.720040e+00 4.449760e-01 -2.504860e-01 -4.406590e-03 -Si -2.259380e-03 1.749920e-02 5.420230e+00 1.917940e-01 -1.962560e-01 2.055370e-01 -Si 2.706920e+00 2.701510e+00 5.446440e+00 3.304330e-01 3.897830e-01 -4.304970e-01 -Si 5.411090e+00 5.442580e+00 5.427800e+00 6.098730e-01 -1.273980e-01 1.082400e-02 -Si 8.149140e+00 8.157840e+00 5.441760e+00 5.256310e-02 -5.041020e-01 3.447410e-02 -Si 2.717700e+00 -1.789760e-03 8.137130e+00 -1.218330e-02 2.859230e-01 -6.232220e-02 -Si 5.430850e+00 2.691860e+00 8.155290e+00 7.240480e-02 7.673650e-01 -2.914340e-01 -Si 8.141850e+00 5.435320e+00 8.125650e+00 -6.710490e-02 -1.724830e-02 6.655050e-01 -Si -3.259340e-03 8.156130e+00 2.706950e+00 4.324520e-02 -2.801160e-01 3.122760e-01 -Si -3.128750e-03 5.435830e+00 5.436990e+00 -3.274120e-02 -1.283390e-01 1.497290e-01 -Si 2.729470e+00 8.129070e+00 5.413840e+00 -2.982690e-02 2.963410e-01 5.047940e-01 -Si 1.002400e-02 2.720290e+00 8.147040e+00 -2.817650e-01 6.512810e-02 1.146120e-01 -Si 2.717390e+00 5.437270e+00 8.152830e+00 -2.096500e-01 -2.155860e-01 -1.684820e-01 -Si 5.429220e+00 8.131370e+00 8.157200e+00 2.959850e-02 2.208110e-01 -6.519150e-02 -Si -1.638540e-02 8.157960e+00 8.132190e+00 2.341610e-01 -8.234270e-02 3.588380e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967770e+02 stress="-7.972163e+02 -9.152015e+02 -8.046284e+02 9.076309e+02 -1.144879e+03 -2.171255e+03" pbc="T T T" -Si 6.762170e+00 1.314360e+00 1.346290e+00 5.686440e-01 3.593690e-01 -2.839990e-02 -Si 9.494300e+00 4.036990e+00 1.341000e+00 7.430530e-01 6.011550e-02 3.865550e-01 -Si 9.513520e+00 1.377590e+00 4.072250e+00 -1.948210e-01 -5.944860e-01 -1.737830e-01 -Si 1.341310e+00 1.374630e+00 1.373250e+00 7.422080e-01 -4.341640e-01 -3.489230e-01 -Si 4.054590e+00 4.104090e+00 1.366180e+00 6.590540e-01 -3.285300e-01 2.481950e-01 -Si 6.788200e+00 6.806990e+00 1.376060e+00 -2.517110e-01 -6.966840e-03 -9.607220e-02 -Si 9.467920e+00 9.507470e+00 1.387990e+00 3.743410e-01 1.833330e-01 -5.742580e-01 -Si 4.097080e+00 1.315170e+00 4.082840e+00 -2.810540e-01 8.424780e-01 -3.483820e-01 -Si 6.811520e+00 4.090940e+00 4.076230e+00 -3.262520e-01 -1.906710e-01 -1.907860e-01 -Si 9.497390e+00 6.743790e+00 4.081930e+00 4.727550e-02 9.026700e-01 -3.178490e-01 -Si 6.776130e+00 1.384350e+00 6.787060e+00 5.018000e-01 -6.059290e-01 -4.500290e-01 -Si 9.469720e+00 4.102020e+00 6.811920e+00 6.899470e-01 -6.895490e-01 -6.298910e-01 -Si 9.516090e+00 1.356250e+00 9.527640e+00 3.051860e-01 -1.452330e-01 -5.334380e-01 -Si 1.370800e+00 6.803150e+00 1.333800e+00 -4.483100e-01 -1.991430e-01 5.285830e-01 -Si 4.048080e+00 9.477650e+00 1.330430e+00 -3.750640e-02 5.997090e-01 5.131770e-01 -Si 1.322210e+00 4.066590e+00 4.069990e+00 6.490860e-01 -3.802660e-02 4.817590e-01 -Si 4.091140e+00 6.767940e+00 4.053160e+00 -4.132040e-01 3.508220e-01 9.844980e-03 -Si 6.818510e+00 9.497680e+00 4.104390e+00 -5.973650e-01 -1.741990e-02 -4.467170e-01 -Si 1.360380e+00 1.387130e+00 6.781830e+00 -1.884580e-01 -6.210520e-01 2.468390e-01 -Si 4.092500e+00 4.103600e+00 6.778560e+00 -4.804370e-01 -7.845530e-01 4.414430e-01 -Si 6.779920e+00 6.776270e+00 6.823080e+00 -1.040520e-01 4.446000e-01 -8.723350e-01 -Si 9.533450e+00 9.499050e+00 6.780680e+00 -4.213800e-01 6.181000e-01 -2.989830e-01 -Si 4.088880e+00 1.373490e+00 9.461780e+00 -4.508540e-01 -5.691830e-01 9.415080e-01 -Si 6.780400e+00 4.080680e+00 9.512770e+00 2.982190e-01 -2.943790e-01 -6.145540e-02 -Si 9.509180e+00 6.791610e+00 9.499430e+00 -3.232950e-01 2.137830e-02 2.562170e-02 -Si 1.383140e+00 9.509750e+00 4.088350e+00 -4.670280e-01 -1.785180e-01 -2.597540e-01 -Si 1.332700e+00 6.813840e+00 6.819430e+00 5.179850e-01 -2.565230e-01 -6.031880e-01 -Si 4.110050e+00 9.530920e+00 6.795780e+00 -4.216950e-01 -8.903700e-01 -3.951060e-01 -Si 1.366920e+00 4.062740e+00 9.526220e+00 2.306200e-01 2.113230e-01 -3.385200e-01 -Si 4.068220e+00 6.751750e+00 9.480160e+00 -3.110300e-01 9.230630e-01 9.849980e-01 -Si 6.782090e+00 9.487300e+00 9.521450e+00 8.943660e-02 4.694530e-01 -6.514010e-01 -Si 1.340460e+00 9.533840e+00 9.464610e+00 2.606310e-01 -5.985710e-01 2.078960e-01 -Si 5.407200e+00 -2.887880e-02 -3.941250e-03 -7.198630e-02 2.421520e-01 -3.349000e-01 -Si 8.171380e+00 2.696190e+00 5.589070e-03 -8.808170e-01 -8.701290e-02 -1.037850e-01 -Si 8.125240e+00 2.303500e-04 2.747130e+00 2.622430e-01 1.584230e-01 -2.010660e-01 -Si 2.444460e-02 -2.978750e-02 -1.235110e-02 -6.595620e-01 5.181830e-01 5.970650e-01 -Si 2.754100e+00 2.746410e+00 1.113510e-02 -5.205280e-01 -6.549070e-01 -1.093800e-01 -Si 5.426390e+00 5.442730e+00 1.470890e-02 3.447730e-02 -1.329570e-02 -7.470580e-02 -Si 8.116830e+00 8.167280e+00 -5.040350e-04 5.513070e-01 -4.900870e-01 2.083460e-01 -Si 2.715970e+00 -1.417120e-02 2.724850e+00 7.657700e-02 1.679600e-01 -3.635860e-01 -Si 5.468490e+00 2.710110e+00 2.695560e+00 -7.455480e-01 1.252910e-01 3.901550e-01 -Si 8.162990e+00 5.403700e+00 2.679740e+00 -2.264460e-01 3.119490e-01 3.800750e-01 -Si 5.445260e+00 -1.055550e-02 5.403010e+00 3.199000e-01 1.701790e-01 7.460020e-01 -Si 8.172730e+00 2.703000e+00 5.392790e+00 -4.481550e-01 6.141820e-01 8.653580e-01 -Si 8.172340e+00 1.057210e-02 8.124490e+00 -4.750180e-01 -2.134890e-01 4.632440e-01 -Si 1.392870e-02 5.411280e+00 -8.539930e-04 -2.902630e-01 2.367630e-01 3.235130e-02 -Si 2.680280e+00 8.174670e+00 1.181890e-02 4.640960e-01 -6.284810e-01 -1.227860e+00 -Si 1.047690e-02 2.680370e+00 2.746640e+00 -5.231610e-01 7.172650e-01 -6.739780e-01 -Si 2.706420e+00 5.436190e+00 2.728350e+00 -2.329380e-01 -1.279390e-02 -2.043590e-01 -Si 5.395520e+00 8.180630e+00 2.724530e+00 7.719730e-01 -4.475260e-01 -1.581850e-02 -Si -2.904510e-03 3.333000e-02 5.411180e+00 3.391330e-01 -3.672640e-01 3.584030e-01 -Si 2.701130e+00 2.690790e+00 5.458250e+00 5.831730e-01 6.674120e-01 -7.585390e-01 -Si 5.396300e+00 5.453070e+00 5.424680e+00 1.063380e+00 -2.550790e-01 1.800580e-02 -Si 8.152220e+00 8.164960e+00 5.452780e+00 8.613910e-02 -8.638750e-01 1.937400e-02 -Si 2.719810e+00 -1.200970e-03 8.127240e+00 -1.890330e-02 4.664420e-01 -1.040870e-01 -Si 5.431320e+00 2.674660e+00 8.161620e+00 1.283850e-01 1.316640e+00 -5.062270e-01 -Si 8.136630e+00 5.439490e+00 8.110390e+00 -1.087390e-01 -4.271030e-02 1.159880e+00 -Si -6.162250e-03 8.163410e+00 2.701020e+00 6.722590e-02 -4.805570e-01 5.492170e-01 -Si -6.526350e-03 5.439580e+00 5.444210e+00 -4.709930e-02 -2.178420e-01 2.305580e-01 -Si 2.743160e+00 8.114140e+00 5.400920e+00 -8.443320e-02 5.370590e-01 8.845830e-01 -Si 1.768460e-02 2.725630e+00 8.148530e+00 -4.837050e-01 1.030130e-01 1.897670e-01 -Si 2.717530e+00 5.441730e+00 8.157740e+00 -3.494370e-01 -3.661440e-01 -2.920840e-01 -Si 5.427670e+00 8.118110e+00 8.167330e+00 3.836860e-02 4.011280e-01 -1.357960e-01 -Si -3.079450e-02 8.168730e+00 8.120890e+00 4.213290e-01 -1.561160e-01 6.166300e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.963778e+02 stress="-9.601106e+02 -1.132312e+03 -9.250991e+02 9.939369e+02 -1.142918e+03 -2.272066e+03" pbc="T T T" -Si 6.755040e+00 1.296530e+00 1.340230e+00 6.335050e-01 4.828910e-01 7.670340e-03 -Si 9.497380e+00 4.019490e+00 1.336820e+00 8.011290e-01 1.548570e-01 4.280480e-01 -Si 9.516060e+00 1.381080e+00 4.069850e+00 -2.553580e-01 -6.801690e-01 -1.485700e-01 -Si 1.341120e+00 1.378360e+00 1.377240e+00 8.611140e-01 -5.223460e-01 -4.259590e-01 -Si 4.052390e+00 4.115980e+00 1.373080e+00 7.726390e-01 -4.548870e-01 2.667450e-01 -Si 6.785180e+00 6.816040e+00 1.384180e+00 -2.664400e-01 -6.661500e-02 -1.493540e-01 -Si 9.453790e+00 9.511070e+00 1.396880e+00 5.122610e-01 1.783620e-01 -6.605140e-01 -Si 4.105960e+00 1.302960e+00 4.083870e+00 -3.468280e-01 1.047950e+00 -4.150060e-01 -Si 6.819380e+00 4.097730e+00 4.075650e+00 -4.163710e-01 -2.625880e-01 -2.325780e-01 -Si 9.494460e+00 6.731070e+00 4.082810e+00 7.358890e-02 1.088680e+00 -3.487920e-01 -Si 6.775230e+00 1.391110e+00 6.781320e+00 6.387540e-01 -7.015860e-01 -4.539760e-01 -Si 9.459920e+00 4.108960e+00 6.816670e+00 8.345470e-01 -8.175450e-01 -6.799370e-01 -Si 9.525350e+00 1.353930e+00 9.533560e+00 2.645250e-01 -1.568750e-01 -6.444030e-01 -Si 1.372480e+00 6.808200e+00 1.327550e+00 -5.645520e-01 -2.492960e-01 6.134050e-01 -Si 4.035070e+00 9.470840e+00 1.322340e+00 1.070770e-02 6.874530e-01 5.834400e-01 -Si 1.311440e+00 4.062840e+00 4.073570e+00 7.904270e-01 -4.793220e-03 5.577750e-01 -Si 4.095620e+00 6.761330e+00 4.043210e+00 -4.991290e-01 4.521480e-01 8.016010e-02 -Si 6.826920e+00 9.494210e+00 4.115140e+00 -6.974080e-01 -3.969980e-02 -5.347880e-01 -Si 1.359650e+00 1.395070e+00 6.781050e+00 -2.063020e-01 -6.767110e-01 2.658300e-01 -Si 4.096930e+00 4.110270e+00 6.778240e+00 -5.729660e-01 -9.018020e-01 4.795720e-01 -Si 6.774360e+00 6.774850e+00 6.830810e+00 -8.018350e-02 5.138410e-01 -1.004490e+00 -Si 9.543510e+00 9.503160e+00 6.773390e+00 -5.555100e-01 7.077060e-01 -2.967010e-01 -Si 4.091820e+00 1.375170e+00 9.450730e+00 -5.377220e-01 -6.222290e-01 1.117480e+00 -Si 6.779470e+00 4.081190e+00 9.516350e+00 3.255510e-01 -3.234350e-01 -4.164040e-02 -Si 9.508150e+00 6.793270e+00 9.497270e+00 -3.804740e-01 1.967700e-02 9.186120e-02 -Si 1.390780e+00 9.510570e+00 4.093090e+00 -5.565620e-01 -2.324320e-01 -3.054250e-01 -Si 1.325760e+00 6.823610e+00 6.828250e+00 6.391540e-01 -3.486350e-01 -7.387350e-01 -Si 4.123900e+00 9.534620e+00 6.795000e+00 -5.312020e-01 -1.042540e+00 -4.273850e-01 -Si 1.374020e+00 4.059770e+00 9.533550e+00 2.165660e-01 2.610740e-01 -4.220080e-01 -Si 4.062340e+00 6.743220e+00 9.478780e+00 -3.349650e-01 1.089490e+00 1.121240e+00 -Si 6.779710e+00 9.483890e+00 9.523010e+00 1.265050e-01 5.523790e-01 -7.733280e-01 -Si 1.334640e+00 9.542150e+00 9.447030e+00 3.215430e-01 -6.755930e-01 3.100550e-01 -Si 5.394520e+00 -4.071010e-02 -9.539800e-03 -2.126070e-02 3.208960e-01 -3.625910e-01 -Si 8.174280e+00 2.685590e+00 7.270020e-03 -9.921970e-01 -9.703780e-02 -1.512830e-01 -Si 8.117430e+00 2.078690e-03 2.760800e+00 3.323490e-01 1.373990e-01 -3.255880e-01 -Si 2.952400e-02 -3.908100e-02 -1.207590e-02 -7.476080e-01 6.406470e-01 7.011600e-01 -Si 2.767760e+00 2.754810e+00 1.550580e-02 -6.369500e-01 -8.194470e-01 -1.177770e-01 -Si 5.424450e+00 5.448450e+00 2.125250e-02 6.024180e-02 -3.125620e-02 -1.033360e-01 -Si 8.107950e+00 8.172370e+00 1.516130e-03 6.667510e-01 -5.768990e-01 2.189620e-01 -Si 2.717050e+00 -1.945160e-02 2.725590e+00 7.234340e-02 2.356640e-01 -4.033890e-01 -Si 5.479180e+00 2.708770e+00 2.689800e+00 -8.961110e-01 1.414550e-01 4.831100e-01 -Si 8.168790e+00 5.393420e+00 2.665980e+00 -2.769450e-01 4.247690e-01 4.825910e-01 -Si 5.455890e+00 -1.399850e-02 5.397090e+00 2.999670e-01 2.036510e-01 8.891240e-01 -Si 8.181000e+00 2.703390e+00 5.383060e+00 -5.569400e-01 7.071830e-01 1.020180e+00 -Si 8.180130e+00 1.354470e-02 8.118490e+00 -5.759670e-01 -2.405110e-01 5.429910e-01 -Si 1.775640e-02 5.403980e+00 -9.262830e-04 -3.632000e-01 3.146370e-01 2.837310e-02 -Si 2.667680e+00 8.181970e+00 4.427750e-03 5.490650e-01 -7.568300e-01 -1.361770e+00 -Si 1.003450e-02 2.670570e+00 2.754930e+00 -5.281980e-01 8.385400e-01 -8.191050e-01 -Si 2.699360e+00 5.438660e+00 2.732560e+00 -2.681470e-01 -4.241170e-02 -2.514710e-01 -Si 5.386140e+00 8.192860e+00 2.728880e+00 9.079310e-01 -5.540950e-01 -4.919160e-02 -Si -6.916450e-04 4.603740e-02 5.405140e+00 4.101470e-01 -4.950710e-01 4.155750e-01 -Si 2.700250e+00 2.685670e+00 5.463680e+00 7.040670e-01 7.697920e-01 -9.070140e-01 -Si 5.390460e+00 5.461370e+00 5.421720e+00 1.249300e+00 -3.759180e-01 2.135300e-02 -Si 8.156010e+00 8.164830e+00 5.463910e+00 8.510470e-02 -9.855590e-01 -7.769730e-02 -Si 2.721750e+00 3.267330e-03 8.116480e+00 -1.544990e-02 4.714750e-01 -1.020710e-01 -Si 5.432870e+00 2.668510e+00 8.163700e+00 1.585630e-01 1.519040e+00 -5.992860e-01 -Si 8.130520e+00 5.443280e+00 8.104880e+00 -1.063110e-01 -8.171150e-02 1.360490e+00 -Si -8.509260e-03 8.166660e+00 2.699710e+00 6.144940e-02 -5.469450e-01 6.472730e-01 -Si -1.030500e-02 5.441510e+00 5.453340e+00 -2.905800e-02 -2.447400e-01 2.037090e-01 -Si 2.756090e+00 8.103760e+00 5.395450e+00 -1.786950e-01 6.832870e-01 1.041640e+00 -Si 2.128640e-02 2.731810e+00 8.151600e+00 -5.526740e-01 9.185470e-02 2.016530e-01 -Si 2.714740e+00 5.443120e+00 8.160190e+00 -3.785500e-01 -4.082360e-01 -3.420890e-01 -Si 5.426430e+00 8.108250e+00 8.176300e+00 1.930150e-02 5.188340e-01 -2.111040e-01 -Si -4.164330e-02 8.178150e+00 8.114770e+00 5.271320e-01 -2.191800e-01 7.068860e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.964000e+02 stress="-7.218984e+02 -8.844475e+02 -6.465840e+02 7.255462e+02 -7.753607e+02 -1.612590e+03" pbc="T T T" -Si 6.753210e+00 1.282810e+00 1.334270e+00 5.127510e-01 5.530090e-01 7.962120e-02 -Si 9.507150e+00 4.003350e+00 1.336210e+00 5.916370e-01 2.994120e-01 3.394510e-01 -Si 9.516430e+00 1.378860e+00 4.066240e+00 -2.752690e-01 -5.776400e-01 -3.551910e-02 -Si 1.348160e+00 1.377690e+00 1.377640e+00 7.544810e-01 -5.033910e-01 -4.057580e-01 -Si 4.056680e+00 4.124000e+00 1.382210e+00 6.922970e-01 -5.342710e-01 1.917570e-01 -Si 6.779940e+00 6.824500e+00 1.391010e+00 -1.909420e-01 -1.664010e-01 -2.072570e-01 -Si 9.444030e+00 9.516150e+00 1.400230e+00 6.044480e-01 8.889630e-02 -5.790770e-01 -Si 4.111900e+00 1.299600e+00 4.081410e+00 -3.480780e-01 1.042260e+00 -3.803260e-01 -Si 6.823720e+00 4.102270e+00 4.073100e+00 -4.371020e-01 -3.183960e-01 -2.350220e-01 -Si 9.492160e+00 6.727520e+00 4.080770e+00 1.007190e-01 1.032390e+00 -2.793490e-01 -Si 6.779750e+00 1.391970e+00 6.771810e+00 6.644440e-01 -6.118030e-01 -2.758890e-01 -Si 9.457150e+00 4.109010e+00 6.815740e+00 8.003020e-01 -7.458780e-01 -5.098570e-01 -Si 9.536760e+00 1.350290e+00 9.534050e+00 7.232260e-02 -1.190470e-01 -6.185480e-01 -Si 1.369380e+00 6.811150e+00 1.326450e+00 -5.821450e-01 -2.503730e-01 5.441200e-01 -Si 4.022190e+00 9.469810e+00 1.319150e+00 1.114180e-01 5.951350e-01 5.047620e-01 -Si 1.307350e+00 4.059070e+00 4.081830e+00 7.641140e-01 6.648210e-02 4.823830e-01 -Si 4.095890e+00 6.758550e+00 4.033990e+00 -4.767320e-01 4.864600e-01 2.073210e-01 -Si 6.829450e+00 9.490390e+00 4.121380e+00 -6.350390e-01 -6.866230e-02 -5.035160e-01 -Si 1.357200e+00 1.397360e+00 6.782490e+00 -1.560970e-01 -5.231530e-01 1.976530e-01 -Si 4.096550e+00 4.109370e+00 6.781930e+00 -5.293680e-01 -7.843460e-01 3.579540e-01 -Si 6.768140e+00 6.777730e+00 6.830110e+00 -1.944410e-03 4.442850e-01 -8.668870e-01 -Si 9.548850e+00 9.513200e+00 6.763650e+00 -6.130880e-01 6.081970e-01 -1.651010e-01 -Si 4.090230e+00 1.371650e+00 9.449090e+00 -4.976210e-01 -4.864590e-01 1.031160e+00 -Si 6.781250e+00 4.079000e+00 9.519610e+00 2.474870e-01 -2.595130e-01 1.513800e-02 -Si 9.503940e+00 6.795090e+00 9.495910e+00 -3.343680e-01 5.547380e-03 1.846650e-01 -Si 1.393730e+00 9.509420e+00 4.095270e+00 -5.198990e-01 -2.518180e-01 -2.795370e-01 -Si 1.324220e+00 6.830420e+00 6.830830e+00 6.289290e-01 -4.067750e-01 -7.247600e-01 -Si 4.133250e+00 9.529560e+00 6.790640e+00 -5.524560e-01 -9.316470e-01 -3.255670e-01 -Si 1.382910e+00 4.059000e+00 9.537310e+00 9.885880e-02 2.572270e-01 -4.255920e-01 -Si 4.053680e+00 6.743850e+00 9.486800e+00 -2.353390e-01 9.849390e-01 9.386250e-01 -Si 6.778400e+00 9.485120e+00 9.518060e+00 1.463070e-01 4.920090e-01 -7.078350e-01 -Si 1.331530e+00 9.544800e+00 9.432120e+00 3.219420e-01 -5.638200e-01 4.155410e-01 -Si 5.381700e+00 -4.981370e-02 -1.816430e-02 1.033390e-01 3.602220e-01 -2.678580e-01 -Si 8.168850e+00 2.674190e+00 7.660170e-03 -8.224800e-01 -7.145730e-02 -1.865540e-01 -Si 8.112440e+00 5.051580e-03 2.771670e+00 3.421670e-01 3.932540e-02 -4.551340e-01 -Si 2.832990e-02 -4.295520e-02 -5.910700e-03 -6.306480e-01 6.472620e-01 6.215640e-01 -Si 2.776050e+00 2.756280e+00 1.888660e-02 -6.328410e-01 -8.191330e-01 -9.597540e-02 -Si 5.423030e+00 5.453900e+00 2.691230e-02 8.853210e-02 -5.984080e-02 -1.262770e-01 -Si 8.104690e+00 8.172600e+00 5.366960e-03 6.350980e-01 -5.197620e-01 1.600300e-01 -Si 2.718720e+00 -2.272340e-02 2.722940e+00 3.840470e-02 2.815660e-01 -3.209900e-01 -Si 5.482330e+00 2.708600e+00 2.688130e+00 -8.402510e-01 1.123610e-01 4.828680e-01 -Si 8.172250e+00 5.386750e+00 2.656320e+00 -2.714570e-01 4.933680e-01 5.198390e-01 -Si 5.468990e+00 -1.572500e-02 5.398660e+00 1.392540e-01 1.919890e-01 8.281070e-01 -Si 8.184570e+00 2.709720e+00 5.381910e+00 -5.628940e-01 6.121610e-01 9.367530e-01 -Si 8.183060e+00 1.450170e-02 8.117060e+00 -5.510410e-01 -1.978380e-01 4.886290e-01 -Si 1.851110e-02 5.399360e+00 -7.659790e-04 -3.714450e-01 3.543930e-01 8.979000e-03 -Si 2.659690e+00 8.182900e+00 -1.435670e-02 4.964790e-01 -7.131730e-01 -1.075370e+00 -Si 5.209900e-03 2.667820e+00 2.756300e+00 -3.193250e-01 7.546920e-01 -7.922990e-01 -Si 2.690050e+00 5.440750e+00 2.734660e+00 -2.272450e-01 -8.683250e-02 -2.490090e-01 -Si 5.384410e+00 8.200400e+00 2.732780e+00 8.330520e-01 -5.642250e-01 -1.107940e-01 -Si 4.977870e-03 5.453210e-02 5.402590e+00 3.889650e-01 -5.675850e-01 3.661060e-01 -Si 2.705300e+00 2.687030e+00 5.461470e+00 6.678570e-01 6.820950e-01 -8.448770e-01 -Si 5.395120e+00 5.466460e+00 5.418940e+00 1.126290e+00 -4.751410e-01 2.351040e-02 -Si 8.160510e+00 8.156430e+00 5.474320e+00 4.470630e-02 -8.396220e-01 -2.526860e-01 -Si 2.723580e+00 1.165050e-02 8.104890e+00 -7.890190e-04 2.900860e-01 -4.573360e-02 -Si 5.435760e+00 2.675140e+00 8.160730e+00 1.577490e-01 1.336590e+00 -5.540890e-01 -Si 8.123530e+00 5.446360e+00 8.110810e+00 -5.276500e-02 -1.323310e-01 1.225170e+00 -Si -1.034990e-02 8.165310e+00 2.703840e+00 2.596010e-02 -4.634080e-01 5.813090e-01 -Si -1.430980e-02 5.441380e+00 5.464140e+00 2.133300e-02 -2.037360e-01 6.367270e-02 -Si 2.767470e+00 8.099160e+00 5.398730e+00 -3.104960e-01 7.169730e-01 9.391180e-01 -Si 2.024850e-02 2.738740e+00 8.156360e+00 -4.728540e-01 2.442410e-02 1.477890e-01 -Si 2.708800e+00 5.441100e+00 8.159770e+00 -2.842200e-01 -3.296950e-01 -3.077130e-01 -Si 5.425350e+00 8.102800e+00 8.183450e+00 -2.248320e-02 5.625140e-01 -2.833490e-01 -Si -4.803360e-02 8.185710e+00 8.114580e+00 5.370770e-01 -2.690980e-01 6.105070e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966978e+02 stress="-2.307288e+02 -3.358682e+02 -1.782079e+02 1.914494e+02 -1.620898e+02 -3.837540e+02" pbc="T T T" -Si 6.755690e+00 1.273810e+00 1.329010e+00 2.451250e-01 5.692910e-01 1.726090e-01 -Si 9.521850e+00 3.989810e+00 1.338450e+00 1.711520e-01 4.674230e-01 1.468910e-01 -Si 9.514470e+00 1.371790e+00 4.062360e+00 -2.483710e-01 -3.166840e-01 1.307120e-01 -Si 1.361540e+00 1.372760e+00 1.374620e+00 4.520830e-01 -3.868890e-01 -2.929830e-01 -Si 4.066800e+00 4.127480e+00 1.392930e+00 4.388090e-01 -5.579070e-01 3.588510e-02 -Si 6.773120e+00 6.831520e+00 1.396070e+00 -4.139700e-02 -2.861310e-01 -2.645320e-01 -Si 9.439420e+00 9.521940e+00 1.398700e+00 6.445960e-01 -6.656720e-02 -3.632270e-01 -Si 4.114900e+00 1.305050e+00 4.075750e+00 -2.884720e-01 8.319640e-01 -2.504370e-01 -Si 6.824350e+00 4.104090e+00 4.068550e+00 -3.850660e-01 -3.516250e-01 -2.012230e-01 -Si 9.490730e+00 6.732690e+00 4.076380e+00 1.251270e-01 7.554510e-01 -1.320950e-01 -Si 6.789880e+00 1.387700e+00 6.760040e+00 5.648590e-01 -3.658540e-01 4.838760e-02 -Si 9.461140e+00 4.102790e+00 6.810560e+00 6.019330e-01 -4.938440e-01 -1.680750e-01 -Si 9.548730e+00 1.345660e+00 9.529310e+00 -2.213700e-01 -4.517480e-02 -4.687350e-01 -Si 1.361350e+00 6.811980e+00 1.329940e+00 -4.999250e-01 -2.061380e-01 3.494920e-01 -Si 4.010300e+00 9.473790e+00 1.320220e+00 2.482640e-01 3.510320e-01 3.122780e-01 -Si 1.309710e+00 4.055890e+00 4.094140e+00 5.886530e-01 1.594360e-01 2.680830e-01 -Si 4.092130e+00 6.759900e+00 4.026580e+00 -3.603040e-01 4.493910e-01 3.719120e-01 -Si 6.826630e+00 9.485990e+00 4.123360e+00 -4.362320e-01 -8.961900e-02 -3.771510e-01 -Si 1.353450e+00 1.395270e+00 6.785580e+00 -4.238050e-02 -2.109360e-01 5.685190e-02 -Si 4.091700e+00 4.101870e+00 6.788610e+00 -3.591490e-01 -4.635750e-01 1.072160e-01 -Si 6.761940e+00 6.784340e+00 6.822120e+00 1.174370e-01 2.486400e-01 -5.114100e-01 -Si 9.548990e+00 9.528350e+00 6.752570e+00 -5.889010e-01 3.408890e-01 6.218350e-02 -Si 4.084460e+00 1.364060e+00 9.456140e+00 -3.358800e-01 -1.996150e-01 7.071460e-01 -Si 6.785090e+00 4.074630e+00 9.523000e+00 8.298430e-02 -1.223370e-01 9.137140e-02 -Si 9.496920e+00 6.796950e+00 9.496150e+00 -1.957130e-01 -1.756410e-02 2.767940e-01 -Si 1.392300e+00 9.506140e+00 4.095080e+00 -3.713420e-01 -2.290840e-01 -1.981920e-01 -Si 1.327990e+00 6.833760e+00 6.827290e+00 4.944820e-01 -4.235440e-01 -5.700100e-01 -Si 4.137910e+00 9.516670e+00 6.783570e+00 -4.981050e-01 -5.894530e-01 -1.161040e-01 -Si 1.392590e+00 4.060400e+00 9.537470e+00 -9.722920e-02 2.030060e-01 -3.495640e-01 -Si 4.043070e+00 6.752780e+00 9.502680e+00 -3.778970e-02 6.497070e-01 4.853400e-01 -Si 6.778330e+00 9.490490e+00 9.507150e+00 1.462350e-01 3.056010e-01 -4.723420e-01 -Si 1.331150e+00 9.542710e+00 9.420770e+00 2.659560e-01 -3.041730e-01 5.136900e-01 -Si 5.369800e+00 -5.584980e-02 -2.901860e-02 2.788690e-01 3.626380e-01 -7.483940e-02 -Si 8.156530e+00 2.662200e+00 6.465550e-03 -4.289170e-01 -6.321580e-03 -1.972120e-01 -Si 8.110340e+00 8.323550e-03 2.778640e+00 2.956030e-01 -1.123960e-01 -5.644670e-01 -Si 2.183810e-02 -4.134510e-02 5.471320e-03 -3.485660e-01 5.491800e-01 3.727580e-01 -Si 2.778970e+00 2.750840e+00 2.145710e-02 -5.240390e-01 -6.556390e-01 -5.463730e-02 -Si 5.422370e+00 5.458830e+00 3.149590e-02 1.079420e-01 -9.851700e-02 -1.375210e-01 -Si 8.106790e+00 8.168470e+00 1.055460e-02 4.715310e-01 -3.335760e-01 4.861640e-02 -Si 2.720710e+00 -2.360000e-02 2.717620e+00 -1.225170e-02 2.950490e-01 -1.381120e-01 -Si 5.478390e+00 2.709380e+00 2.690540e+00 -6.016280e-01 4.345490e-02 3.918320e-01 -Si 8.173420e+00 5.384280e+00 2.651080e+00 -2.177420e-01 5.084000e-01 5.006430e-01 -Si 5.483210e+00 -1.582680e-02 5.407200e+00 -1.284000e-01 1.467720e-01 5.794060e-01 -Si 8.183370e+00 2.721200e+00 5.388660e+00 -4.668750e-01 3.564520e-01 6.443230e-01 -Si 8.181340e+00 1.380160e-02 8.119750e+00 -4.137320e-01 -9.688540e-02 3.214540e-01 -Si 1.611850e-02 5.397740e+00 -5.368160e-04 -3.197420e-01 3.506290e-01 -2.189080e-02 -Si 2.655880e+00 8.177800e+00 -4.212770e-02 3.297740e-01 -5.187700e-01 -4.421230e-01 -Si -2.243110e-03 2.671440e+00 2.750990e+00 4.771250e-02 5.010150e-01 -6.063310e-01 -Si 2.678840e+00 5.442090e+00 2.734640e+00 -1.130990e-01 -1.340890e-01 -2.019800e-01 -Si 5.389700e+00 8.203160e+00 2.735710e+00 5.768200e-01 -4.935930e-01 -1.918630e-01 -Si 1.392250e-02 5.819740e-02 5.403130e+00 2.761760e-01 -5.763340e-01 2.335270e-01 -Si 2.715990e+00 2.694130e+00 5.452140e+00 4.834990e-01 4.367340e-01 -5.924820e-01 -Si 5.409260e+00 5.467490e+00 5.416360e+00 7.272170e-01 -5.303420e-01 2.711550e-02 -Si 8.165370e+00 8.140980e+00 5.482530e+00 -2.563290e-02 -4.679030e-01 -4.615480e-01 -Si 2.725400e+00 2.242740e-02 8.092940e+00 2.069180e-02 -2.670490e-02 5.871710e-02 -Si 5.439980e+00 2.693000e+00 8.153090e+00 1.230650e-01 8.187890e-01 -3.808210e-01 -Si 8.116120e+00 5.448300e+00 8.127060e+00 4.681400e-02 -1.831680e-01 8.017590e-01 -Si -1.198150e-02 8.160080e+00 2.712860e+00 -2.852760e-02 -2.562040e-01 3.722000e-01 -Si -1.811700e-02 5.439540e+00 5.475420e+00 9.160100e-02 -1.082680e-01 -1.613570e-01 -Si 2.776170e+00 8.100650e+00 5.409910e+00 -4.573240e-01 6.392670e-01 6.087460e-01 -Si 1.523870e-02 2.745850e+00 8.162360e+00 -2.689140e-01 -8.889560e-02 4.468350e-02 -Si 2.700490e+00 5.436320e+00 8.156760e+00 -8.418760e-02 -1.524770e-01 -1.999570e-01 -Si 5.424060e+00 8.102120e+00 8.188180e+00 -7.439910e-02 5.298990e-01 -3.387810e-01 -Si -4.987580e-02 8.190970e+00 8.119520e+00 4.565930e-01 -3.033090e-01 3.593800e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969042e+02 stress="1.477057e+02 9.533098e+01 9.605468e+01 -4.115745e+02 5.450713e+02 1.038516e+03" pbc="T T T" -Si 6.760220e+00 1.269660e+00 1.325220e+00 -8.788430e-02 5.374550e-01 2.644850e-01 -Si 9.537950e+00 3.980270e+00 1.341920e+00 -3.439690e-01 6.167480e-01 -9.279530e-02 -Si 9.510410e+00 1.362060e+00 4.059610e+00 -1.747820e-01 2.629840e-02 2.918250e-01 -Si 1.378730e+00 1.364560e+00 1.369130e+00 3.546680e-02 -1.994840e-01 -1.169480e-01 -Si 4.080610e+00 4.126200e+00 1.403920e+00 7.344330e-02 -5.244590e-01 -1.660320e-01 -Si 6.765960e+00 6.836080e+00 1.398860e+00 1.484130e-01 -3.946440e-01 -3.105410e-01 -Si 9.440310e+00 9.527140e+00 1.394090e+00 6.271490e-01 -2.456800e-01 -8.267000e-02 -Si 4.115450e+00 1.317540e+00 4.067990e+00 -1.834960e-01 4.695640e-01 -5.372730e-02 -Si 6.821720e+00 4.102910e+00 4.062310e+00 -2.697790e-01 -3.501750e-01 -1.353910e-01 -Si 9.490370e+00 6.744230e+00 4.070890e+00 1.415700e-01 3.329800e-01 5.154030e-02 -Si 6.804770e+00 1.380330e+00 6.748730e+00 3.432350e-01 -3.706780e-02 4.364230e-01 -Si 9.470220e+00 4.092420e+00 6.803980e+00 2.911690e-01 -1.259730e-01 2.440510e-01 -Si 9.558780e+00 1.340650e+00 9.520610e+00 -5.280590e-01 4.153130e-02 -2.348870e-01 -Si 1.349100e+00 6.811060e+00 1.336390e+00 -3.327380e-01 -1.307890e-01 9.202510e-02 -Si 4.000540e+00 9.480710e+00 1.323930e+00 3.894810e-01 2.163100e-02 6.873340e-02 -Si 1.317050e+00 4.054070e+00 4.108680e+00 3.186480e-01 2.444090e-01 -3.872470e-02 -Si 4.085320e+00 6.765070e+00 4.022360e+00 -1.869190e-01 3.431290e-01 5.321810e-01 -Si 6.820110e+00 9.480840e+00 4.122140e+00 -1.589960e-01 -8.490560e-02 -2.090360e-01 -Si 1.349370e+00 1.391400e+00 6.789120e+00 1.148670e-01 1.585640e-01 -1.230680e-01 -Si 4.083830e+00 4.090480e+00 6.796160e+00 -1.033640e-01 -2.375600e-02 -2.011110e-01 -Si 6.756760e+00 6.793030e+00 6.809820e+00 2.538270e-01 -2.807780e-02 -5.244340e-02 -Si 9.544120e+00 9.546350e+00 6.742030e+00 -4.887200e-01 -3.669450e-02 3.162680e-01 -Si 4.075860e+00 1.354800e+00 9.469140e+00 -8.444060e-02 1.593770e-01 2.250540e-01 -Si 6.789620e+00 4.069230e+00 9.527180e+00 -1.218860e-01 4.889800e-02 1.591220e-01 -Si 9.488250e+00 6.798660e+00 9.498730e+00 -1.808870e-03 -4.095060e-02 3.326950e-01 -Si 1.387730e+00 9.500920e+00 4.093210e+00 -1.524020e-01 -1.601860e-01 -9.295920e-02 -Si 1.335950e+00 6.833500e+00 6.818920e+00 2.707860e-01 -3.924540e-01 -3.125650e-01 -Si 4.138320e+00 9.498810e+00 6.775530e+00 -3.967240e-01 -1.055420e-01 1.434650e-01 -Si 1.401410e+00 4.063520e+00 9.534680e+00 -3.218530e-01 1.130010e-01 -2.090460e-01 -Si 4.032160e+00 6.767190e+00 9.522630e+00 2.026060e-01 1.851400e-01 -1.159670e-01 -Si 6.779510e+00 9.498430e+00 9.492270e+00 1.292520e-01 4.709250e-02 -1.259970e-01 -Si 1.333020e+00 9.538060e+00 9.413810e+00 1.670420e-01 2.252970e-02 5.822980e-01 -Si 5.360310e+00 -5.879220e-02 -4.048290e-02 4.614310e-01 3.357250e-01 1.639900e-01 -Si 8.140600e+00 2.650180e+00 3.603050e-03 6.888490e-02 9.638040e-02 -1.717110e-01 -Si 8.110760e+00 1.062130e-02 2.780810e+00 2.101630e-01 -2.763190e-01 -6.240830e-01 -Si 1.240980e-02 -3.507380e-02 1.997560e-02 1.299740e-02 3.736320e-01 1.373500e-02 -Si 2.777440e+00 2.739860e+00 2.356110e-02 -3.481180e-01 -3.679930e-01 -9.722130e-03 -Si 5.422620e+00 5.462910e+00 3.491120e-02 1.047430e-01 -1.443680e-01 -1.311020e-01 -Si 8.112880e+00 8.161530e+00 1.614310e-02 2.245060e-01 -6.591900e-02 -8.601500e-02 -Si 2.722600e+00 -2.197260e-02 2.711140e+00 -5.990330e-02 2.662440e-01 9.628560e-02 -Si 5.469360e+00 2.710510e+00 2.696260e+00 -2.507040e-01 -4.675620e-02 2.290210e-01 -Si 8.172740e+00 5.386130e+00 2.650110e+00 -1.348460e-01 4.642750e-01 4.371660e-01 -Si 5.496290e+00 -1.467540e-02 5.420630e+00 -4.381040e-01 9.137080e-02 2.046380e-01 -Si 8.178220e+00 2.735670e+00 5.400860e+00 -2.863860e-01 1.035660e-02 2.236120e-01 -Si 8.176120e+00 1.228990e-02 8.125160e+00 -2.055170e-01 3.225070e-02 9.517100e-02 -Si 1.101070e-02 5.399110e+00 -4.985680e-04 -2.249630e-01 3.021120e-01 -5.672050e-02 -Si 2.654870e+00 8.168320e+00 -7.356650e-02 1.054450e-01 -2.316400e-01 3.720730e-01 -Si -9.252310e-03 2.679290e+00 2.740540e+00 4.615230e-01 1.571420e-01 -3.069900e-01 -Si 2.666700e+00 5.442290e+00 2.732920e+00 5.724400e-02 -1.657420e-01 -1.256540e-01 -Si 5.399870e+00 8.201710e+00 2.737000e+00 2.084300e-01 -3.717890e-01 -2.688490e-01 -Si 2.518640e-02 5.696180e-02 5.405650e+00 9.005330e-02 -5.163080e-01 6.623780e-02 -Si 2.730750e+00 2.704920e+00 5.437810e+00 1.930520e-01 1.057160e-01 -2.170830e-01 -Si 5.429520e+00 5.464030e+00 5.414020e+00 1.525430e-01 -5.172020e-01 3.220660e-02 -Si 8.170000e+00 8.121600e+00 5.486800e+00 -1.052780e-01 3.043720e-02 -6.342360e-01 -Si 2.727400e+00 3.294890e-02 8.081510e+00 3.993510e-02 -3.791640e-01 1.912480e-01 -Si 5.445230e+00 2.717750e+00 8.142250e+00 5.700520e-02 9.394640e-02 -1.160600e-01 -Si 8.109130e+00 5.448690e+00 8.150080e+00 1.736290e-01 -2.169580e-01 2.136410e-01 -Si -1.385720e-02 8.152690e+00 2.725020e+00 -8.149110e-02 1.324690e-02 7.936130e-02 -Si -2.113790e-02 5.436790e+00 5.485290e+00 1.611880e-01 1.372680e-02 -4.133180e-01 -Si 2.780950e+00 8.107550e+00 5.426220e+00 -5.823290e-01 4.681640e-01 1.415260e-01 -Si 7.966170e-03 2.752180e+00 8.168720e+00 2.200820e-04 -2.220660e-01 -7.808780e-02 -Si 2.691490e+00 5.430260e+00 8.152060e+00 1.760340e-01 7.382770e-02 -5.005300e-02 -Si 5.422140e+00 8.105940e+00 8.190030e+00 -1.183240e-01 4.253930e-01 -3.629320e-01 -Si -4.784540e-02 8.193630e+00 8.127500e+00 3.077990e-01 -3.192300e-01 2.644470e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968067e+02 stress="1.847824e+02 1.323050e+02 -2.191846e+01 -8.577690e+02 1.171978e+03 2.176194e+03" pbc="T T T" -Si 6.764030e+00 1.270090e+00 1.323700e+00 -3.830900e-01 4.656710e-01 3.316810e-01 -Si 9.551130e+00 3.975980e+00 1.344600e+00 -8.158040e-01 7.067940e-01 -3.059440e-01 -Si 9.504880e+00 1.352550e+00 4.059310e+00 -6.088650e-02 3.508600e-01 3.865370e-01 -Si 1.396210e+00 1.354670e+00 1.362650e+00 -3.841820e-01 1.600560e-02 7.636050e-02 -Si 4.095020e+00 4.120450e+00 1.413490e+00 -3.174240e-01 -4.393640e-01 -3.657030e-01 -Si 6.760080e+00 6.837290e+00 1.399000e+00 3.343220e-01 -4.590750e-01 -3.329660e-01 -Si 9.446540e+00 9.530250e+00 1.388760e+00 5.500940e-01 -3.956760e-01 1.741640e-01 -Si 4.114440e+00 1.334010e+00 4.059780e+00 -6.032100e-02 3.910450e-02 1.652920e-01 -Si 6.816810e+00 4.098760e+00 4.054910e+00 -1.150000e-01 -3.049990e-01 -4.692710e-02 -Si 9.491220e+00 6.758610e+00 4.065830e+00 1.458050e-01 -1.245760e-01 2.225740e-01 -Si 6.822550e+00 1.372640e+00 6.741130e+00 2.965800e-02 2.772280e-01 7.725780e-01 -Si 9.481780e+00 4.080970e+00 6.799450e+00 -4.994490e-02 2.634180e-01 5.986120e-01 -Si 9.564360e+00 1.335980e+00 9.509910e+00 -7.523100e-01 1.177430e-01 2.496590e-02 -Si 1.334020e+00 6.809030e+00 1.343630e+00 -1.144640e-01 -4.567130e-02 -1.528580e-01 -Si 3.994100e+00 9.487830e+00 1.328250e+00 4.976220e-01 -2.998290e-01 -1.592920e-01 -Si 1.327120e+00 4.054320e+00 4.122870e+00 2.913850e-02 2.869340e-01 -3.679800e-01 -Si 4.076920e+00 6.773130e+00 4.022670e+00 -4.648690e-03 1.798940e-01 6.360400e-01 -Si 6.812230e+00 9.474980e+00 4.119100e+00 1.157770e-01 -4.148470e-02 -6.252540e-02 -Si 1.346280e+00 1.388860e+00 6.791620e+00 2.829480e-01 4.634700e-01 -2.968310e-01 -Si 4.075090e+00 4.078880e+00 6.802000e+00 1.709720e-01 4.109500e-01 -4.742590e-01 -Si 6.753750e+00 6.801470e+00 6.797040e+00 3.739370e-01 -3.174060e-01 3.791140e-01 -Si 9.535100e+00 9.564010e+00 6.734180e+00 -3.288440e-01 -4.460420e-01 5.201220e-01 -Si 4.066560e+00 1.346890e+00 9.484050e+00 2.008560e-01 4.886550e-01 -2.973380e-01 -Si 6.793110e+00 4.064230e+00 9.532690e+00 -3.057400e-01 2.029300e-01 1.896340e-01 -Si 9.479580e+00 6.800030e+00 9.504120e+00 1.967640e-01 -5.344800e-02 3.184090e-01 -Si 1.381860e+00 9.494360e+00 4.090520e+00 7.631130e-02 -4.918600e-02 -1.485780e-03 -Si 1.346200e+00 6.829900e+00 6.807910e+00 1.078830e-02 -3.150050e-01 -1.516730e-02 -Si 4.135340e+00 9.480060e+00 6.768710e+00 -2.824420e-01 4.000530e-01 3.754320e-01 -Si 1.407490e+00 4.067600e+00 9.530110e+00 -5.131210e-01 9.864890e-03 -3.395750e-02 -Si 4.022980e+00 6.783190e+00 9.541590e+00 4.266740e-01 -2.818650e-01 -7.035250e-01 -Si 6.781790e+00 9.506780e+00 9.476320e+00 9.898560e-02 -2.105140e-01 2.468660e-01 -Si 1.336310e+00 9.533580e+00 9.411810e+00 4.642340e-02 3.206790e-01 6.002150e-01 -Si 5.354750e+00 -5.886530e-02 -5.055100e-02 6.023120e-01 2.890730e-01 3.860080e-01 -Si 8.125230e+00 2.639010e+00 -7.050250e-04 5.297090e-01 2.269460e-01 -1.055990e-01 -Si 8.112970e+00 1.057230e-02 2.777660e+00 1.108350e-01 -4.029990e-01 -6.099250e-01 -Si 3.072850e-03 -2.561960e-02 3.458210e-02 3.466220e-01 1.614680e-01 -3.673000e-01 -Si 2.772930e+00 2.725760e+00 2.557020e-02 -1.575070e-01 -2.198200e-02 1.909860e-02 -Si 5.423740e+00 5.465740e+00 3.721170e-02 6.816310e-02 -1.920790e-01 -1.095300e-01 -Si 8.120880e+00 8.154030e+00 2.100180e-02 -3.844110e-02 2.152350e-01 -2.079540e-01 -Si 2.723990e+00 -1.809260e-02 2.705490e+00 -8.475540e-02 1.898870e-01 3.192910e-01 -Si 5.458200e+00 2.711250e+00 2.703930e+00 1.156670e-01 -1.312690e-01 2.937370e-02 -Si 8.170900e+00 5.391930e+00 2.652870e+00 -4.645360e-02 3.624640e-01 3.435600e-01 -Si 5.505650e+00 -1.272810e-02 5.435800e+00 -7.057380e-01 5.091840e-02 -1.958910e-01 -Si 8.170640e+00 2.750230e+00 5.414960e+00 -5.954550e-02 -3.291130e-01 -2.040620e-01 -Si 8.169140e+00 1.104490e-02 8.131390e+00 1.771790e-02 1.470290e-01 -1.217000e-01 -Si 3.983940e-03 5.403040e+00 -9.430590e-04 -1.115820e-01 2.146200e-01 -8.523550e-02 -Si 2.654770e+00 8.156870e+00 -1.018260e-01 -1.082990e-01 7.255880e-02 1.163410e+00 -Si -1.236070e-02 2.688490e+00 2.727490e+00 7.873770e-01 -1.768520e-01 3.516660e-02 -Si 2.655080e+00 5.441090e+00 2.730110e+00 2.565690e-01 -1.623120e-01 -4.199080e-02 -Si 5.411810e+00 8.197070e+00 2.736010e+00 -1.781330e-01 -2.381360e-01 -3.116970e-01 -Si 3.719640e-02 5.133930e-02 5.408750e+00 -1.343180e-01 -3.899550e-01 -7.974150e-02 -Si 2.747140e+00 2.716630e+00 5.421640e+00 -1.376540e-01 -2.148780e-01 1.839260e-01 -Si 5.451070e+00 5.456180e+00 5.411960e+00 -4.493600e-01 -4.192230e-01 3.624220e-02 -Si 8.173730e+00 8.102490e+00 5.485700e+00 -1.728280e-01 5.304340e-01 -7.040410e-01 -Si 2.729730e+00 4.027280e-02 8.071730e+00 4.480950e-02 -6.500090e-01 3.274150e-01 -Si 5.450960e+00 2.743290e+00 8.130440e+00 -2.928270e-02 -6.489250e-01 1.804270e-01 -Si 8.103630e+00 5.447230e+00 8.174930e+00 2.964310e-01 -2.181260e-01 -3.778200e-01 -Si -1.641290e-02 8.145410e+00 2.737860e+00 -1.064500e-01 2.656210e-01 -2.184580e-01 -Si -2.279070e-02 5.434160e+00 5.491650e+00 2.082250e-01 1.264910e-01 -6.168820e-01 -Si 2.780780e+00 8.118440e+00 5.443750e+00 -6.474170e-01 2.364230e-01 -3.368950e-01 -Si 6.878400e-04 2.756610e+00 8.174420e+00 2.589560e-01 -3.425240e-01 -1.875630e-01 -Si 2.684010e+00 5.424820e+00 8.146930e+00 4.316960e-01 2.853240e-01 9.959750e-02 -Si 5.419230e+00 8.113370e+00 8.188780e+00 -1.320860e-01 2.612120e-01 -3.486370e-01 -Si -4.319520e-02 8.193570e+00 8.135700e+00 1.259070e-01 -3.134370e-01 -2.944340e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965376e+02 stress="-2.215878e+01 -1.306333e+02 -3.736119e+02 -9.844775e+02 1.521415e+03 2.609380e+03" pbc="T T T" -Si 6.764640e+00 1.274510e+00 1.324980e+00 -5.424990e-01 3.620110e-01 3.523510e-01 -Si 9.557430e+00 3.977700e+00 1.344730e+00 -1.118660e+00 7.115050e-01 -4.204410e-01 -Si 9.498850e+00 1.345970e+00 4.062250e+00 8.019610e-02 5.645420e-01 3.699540e-01 -Si 1.410470e+00 1.344900e+00 1.356800e+00 -7.006370e-01 2.091160e-01 2.381520e-01 -Si 4.106760e+00 4.110960e+00 1.419950e+00 -6.433960e-01 -3.128900e-01 -5.141440e-01 -Si 6.757040e+00 6.834600e+00 1.396310e+00 4.707450e-01 -4.542150e-01 -3.218620e-01 -Si 9.457450e+00 9.530020e+00 1.384850e+00 4.180900e-01 -4.691860e-01 3.244510e-01 -Si 4.112900e+00 1.350830e+00 4.052970e+00 4.622280e-02 -3.642420e-01 3.564440e-01 -Si 6.810900e+00 4.092020e+00 4.047120e+00 4.485290e-02 -2.168530e-01 5.006090e-02 -Si 9.493300e+00 6.771980e+00 4.062640e+00 1.354720e-01 -4.997270e-01 3.376010e-01 -Si 6.840550e+00 1.367260e+00 6.740040e+00 -3.214160e-01 4.913340e-01 9.440710e-01 -Si 9.492960e+00 4.071730e+00 6.799950e+00 -3.303050e-01 5.750030e-01 7.811800e-01 -Si 9.563590e+00 1.332310e+00 9.499400e+00 -8.236480e-01 1.684910e-01 2.513500e-01 -Si 1.317960e+00 6.806590e+00 1.349620e+00 1.077360e-01 2.229140e-02 -3.180940e-01 -Si 3.991890e+00 9.492450e+00 1.331240e+00 5.446470e-01 -5.162290e-01 -3.179700e-01 -Si 1.337490e+00 4.056990e+00 4.133940e+00 -2.052120e-01 2.636670e-01 -6.455160e-01 -Si 4.068440e+00 6.782720e+00 4.028370e+00 1.437150e-01 -1.550930e-02 6.383040e-01 -Si 6.805280e+00 9.468800e+00 4.115470e+00 3.045700e-01 4.305210e-02 1.225430e-02 -Si 1.345600e+00 1.390170e+00 6.791600e+00 4.221210e-01 5.987100e-01 -4.172580e-01 -Si 4.067780e+00 4.070710e+00 6.803870e+00 3.961560e-01 7.106990e-01 -6.279340e-01 -Si 6.753910e+00 6.807230e+00 6.787420e+00 4.416530e-01 -5.458280e-01 6.771990e-01 -Si 9.523280e+00 9.577880e+00 6.730720e+00 -1.322760e-01 -8.039650e-01 6.171290e-01 -Si 4.058960e+00 1.343090e+00 9.496470e+00 4.495190e-01 6.886210e-01 -7.304720e-01 -Si 6.794040e+00 4.060940e+00 9.539800e+00 -4.116970e-01 2.910850e-01 1.602560e-01 -Si 9.472560e+00 6.800950e+00 9.512180e+00 3.520820e-01 -4.647690e-02 2.139980e-01 -Si 1.376600e+00 9.487390e+00 4.087800e+00 2.502800e-01 8.940380e-02 4.604440e-02 -Si 1.356560e+00 6.823620e+00 6.796730e+00 -2.288790e-01 -2.044180e-01 2.491220e-01 -Si 4.129920e+00 9.464680e+00 6.765040e+00 -1.843540e-01 8.122730e-01 5.050050e-01 -Si 1.409230e+00 4.071770e+00 9.525250e+00 -6.146800e-01 -8.152230e-02 1.353050e-01 -Si 4.017420e+00 6.796850e+00 9.554630e+00 5.870070e-01 -6.342690e-01 -1.121520e+00 -Si 6.784920e+00 9.513370e+00 9.462450e+00 5.620770e-02 -3.972130e-01 5.590570e-01 -Si 1.340000e+00 9.531770e+00 9.414930e+00 -6.950840e-02 5.026080e-01 5.566270e-01 -Si 5.354300e+00 -5.646200e-02 -5.735560e-02 6.622170e-01 2.333800e-01 5.357670e-01 -Si 8.114290e+00 2.629790e+00 -5.895160e-03 8.281610e-01 3.670120e-01 -4.833960e-03 -Si 8.116130e+00 7.121650e-03 2.769340e+00 2.311320e-02 -4.465860e-01 -5.098940e-01 -Si -3.375950e-03 -1.477150e-02 4.608430e-02 5.570530e-01 -4.104440e-02 -6.784440e-01 -Si 2.767040e+00 2.711450e+00 2.771740e-02 -6.548860e-03 3.062740e-01 1.165580e-02 -Si 5.425420e+00 5.466930e+00 3.857460e-02 -5.479030e-03 -2.330670e-01 -8.352660e-02 -Si 8.128600e+00 8.148340e+00 2.410840e-02 -2.489670e-01 4.390030e-01 -2.827850e-01 -Si 2.724680e+00 -1.261350e-02 2.702520e+00 -7.318190e-02 6.931470e-02 4.699650e-01 -Si 5.447960e+00 2.710880e+00 2.711850e+00 4.008540e-01 -1.822520e-01 -1.619250e-01 -Si 8.168650e+00 5.400810e+00 2.658570e+00 2.486230e-02 2.139070e-01 2.362360e-01 -Si 5.509030e+00 -1.032350e-02 5.449350e+00 -8.473740e-01 3.757440e-02 -5.127650e-01 -Si 8.162560e+00 2.762040e+00 5.427400e+00 1.631340e-01 -5.724290e-01 -5.125640e-01 -Si 8.162290e+00 1.102180e-02 8.136620e+00 2.019490e-01 2.047120e-01 -2.706730e-01 -Si -4.006740e-03 5.408800e+00 -2.106730e-03 -5.921770e-03 1.016620e-01 -9.571110e-02 -Si 2.653790e+00 8.145990e+00 -1.202470e-01 -2.507810e-01 3.213420e-01 1.741500e+00 -Si -8.853370e-03 2.696250e+00 2.714720e+00 9.090820e-01 -4.089710e-01 3.409320e-01 -Si 2.645650e+00 5.438540e+00 2.726940e+00 4.516020e-01 -1.101350e-01 2.775800e-02 -Si 5.422280e+00 8.190370e+00 2.732380e+00 -4.873700e-01 -1.327060e-01 -2.966510e-01 -Si 4.805700e-02 4.240460e-02 5.411220e+00 -3.528470e-01 -2.121690e-01 -1.587980e-01 -Si 2.762370e+00 2.726570e+00 5.406990e+00 -4.351640e-01 -4.311550e-01 5.115400e-01 -Si 5.468850e+00 5.444790e+00 5.410200e+00 -9.212750e-01 -2.366780e-01 3.654240e-02 -Si 8.176000e+00 8.087840e+00 5.478650e+00 -2.174660e-01 9.143190e-01 -6.351120e-01 -Si 2.732420e+00 4.213980e-02 8.064750e+00 2.244870e-02 -7.462370e-01 4.477640e-01 -Si 5.456430e+00 2.763400e+00 8.120140e+00 -1.194730e-01 -1.204930e+00 4.395160e-01 -Si 8.100650e+00 5.443930e+00 8.196640e+00 3.803220e-01 -1.788020e-01 -8.206850e-01 -Si -1.984590e-02 8.140340e+00 2.748870e+00 -8.006190e-02 4.271290e-01 -4.469640e-01 -Si -2.268170e-02 5.432580e+00 5.492800e+00 2.185130e-01 1.945600e-01 -7.028370e-01 -Si 2.775110e+00 8.131340e+00 5.458450e+00 -6.261760e-01 -1.201900e-02 -7.020320e-01 -Si -4.423050e-03 2.758130e+00 8.178540e+00 4.391970e-01 -4.227900e-01 -2.592570e-01 -Si 2.680180e+00 5.421780e+00 8.142630e+00 6.131840e-01 4.201020e-01 2.085710e-01 -Si 5.415210e+00 8.123020e+00 8.184570e+00 -9.525810e-02 6.187970e-02 -3.003050e-01 -Si -3.745680e-02 8.190830e+00 8.141460e+00 -4.645060e-02 -2.820640e-01 -5.126810e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.964062e+02 stress="-1.990339e+02 -3.585501e+02 -6.040737e+02 -7.611815e+02 1.430062e+03 2.159588e+03" pbc="T T T" -Si 6.760740e+00 1.282010e+00 1.329250e+00 -5.027710e-01 2.349270e-01 3.099280e-01 -Si 9.554300e+00 3.985460e+00 1.341360e+00 -1.164110e+00 6.218100e-01 -3.872960e-01 -Si 9.493510e+00 1.344110e+00 4.068280e+00 2.269630e-01 6.097450e-01 2.276440e-01 -Si 1.418840e+00 1.336880e+00 1.352940e+00 -8.430760e-01 3.376790e-01 3.319660e-01 -Si 4.113070e+00 4.098800e+00 1.422060e+00 -8.322770e-01 -1.582760e-01 -5.745870e-01 -Si 6.757980e+00 6.828080e+00 1.390880e+00 5.204260e-01 -3.697000e-01 -2.722920e-01 -Si 9.471930e+00 9.525830e+00 1.383610e+00 2.436550e-01 -4.365860e-01 3.171750e-01 -Si 4.111720e+00 1.364610e+00 4.049180e+00 1.034770e-01 -6.558750e-01 4.765280e-01 -Si 6.805370e+00 4.083450e+00 4.039750e+00 1.745350e-01 -9.602810e-02 1.433140e-01 -Si 9.496540e+00 6.781190e+00 4.062290e+00 1.086370e-01 -7.000190e-01 3.684980e-01 -Si 6.855820e+00 1.366000e+00 6.746900e+00 -6.459840e-01 5.581600e-01 8.853520e-01 -Si 9.501390e+00 4.067320e+00 6.806980e+00 -4.795690e-01 7.318750e-01 7.278730e-01 -Si 9.555870e+00 1.330070e+00 9.490990e+00 -7.138110e-01 1.897100e-01 4.000830e-01 -Si 1.302790e+00 6.804310e+00 1.352960e+00 2.899210e-01 4.772280e-02 -3.598770e-01 -Si 3.994310e+00 9.492760e+00 1.331580e+00 5.204110e-01 -5.581920e-01 -3.696170e-01 -Si 1.346160e+00 4.061870e+00 4.139550e+00 -3.298450e-01 1.747320e-01 -8.136640e-01 -Si 4.061160e+00 6.792180e+00 4.039460e+00 2.315250e-01 -2.078020e-01 5.164090e-01 -Si 6.800850e+00 9.463010e+00 4.111890e+00 3.496580e-01 1.582070e-01 -4.676820e-03 -Si 1.348500e+00 1.396460e+00 6.788070e+00 4.931490e-01 5.086340e-01 -4.460570e-01 -Si 4.063810e+00 4.068490e+00 6.800450e+00 5.301270e-01 7.885030e-01 -6.133750e-01 -Si 6.757810e+00 6.808380e+00 6.783480e+00 4.294320e-01 -6.557180e-01 7.764880e-01 -Si 9.510330e+00 9.584930e+00 6.732460e+00 7.618810e-02 -1.035700e+00 5.842790e-01 -Si 4.055150e+00 1.345060e+00 9.502760e+00 5.951270e-01 6.906480e-01 -9.639610e-01 -Si 6.791510e+00 4.060080e+00 9.548220e+00 -4.062700e-01 2.857910e-01 6.019130e-02 -Si 9.468520e+00 6.801490e+00 9.522020e+00 4.308120e-01 -1.830010e-02 2.411230e-02 -Si 1.373420e+00 9.481200e+00 4.085430e+00 3.204470e-01 2.324820e-01 3.915840e-02 -Si 1.365010e+00 6.815600e+00 6.787630e+00 -4.014750e-01 -8.035840e-02 4.192750e-01 -Si 4.122890e+00 9.456150e+00 6.765600e+00 -1.210750e-01 1.047340e+00 4.883990e-01 -Si 1.405780e+00 4.075270e+00 9.521520e+00 -5.922070e-01 -1.405370e-01 2.573470e-01 -Si 4.016830e+00 6.805200e+00 9.558230e+00 6.497050e-01 -7.912690e-01 -1.261440e+00 -Si 6.788510e+00 9.516630e+00 9.453290e+00 7.089540e-04 -4.644130e-01 7.419870e-01 -Si 1.343120e+00 9.534150e+00 9.422780e+00 -1.551260e-01 5.083770e-01 4.516940e-01 -Si 5.359470e+00 -5.205340e-02 -5.963710e-02 6.183230e-01 1.788970e-01 5.764230e-01 -Si 8.110290e+00 2.623720e+00 -1.111250e-02 8.833720e-01 4.919860e-01 1.158490e-01 -Si 8.119530e+00 -8.364630e-05 2.756700e+00 -3.231770e-02 -3.774650e-01 -3.271640e-01 -Si -5.168160e-03 -4.241540e-03 5.186100e-02 5.900370e-01 -1.958860e-01 -8.485960e-01 -Si 2.761040e+00 2.699720e+00 2.992900e-02 6.681150e-02 5.476450e-01 -4.545620e-02 -Si 5.427030e+00 5.466130e+00 3.921460e-02 -1.078800e-01 -2.576460e-01 -6.513030e-02 -Si 8.134250e+00 8.146340e+00 2.483640e-02 -3.547080e-01 5.483140e-01 -2.879250e-01 -Si 2.724770e+00 -6.560390e-03 2.703510e+00 -2.115540e-02 -8.083720e-02 5.041930e-01 -Si 5.441070e+00 2.708990e+00 2.718420e+00 5.347290e-01 -1.809180e-01 -3.017430e-01 -Si 8.166590e+00 5.411510e+00 2.666310e+00 6.166590e-02 3.824810e-02 1.317710e-01 -Si 5.505270e+00 -7.581660e-03 5.458610e+00 -8.055120e-01 4.431660e-02 -6.669420e-01 -Si 8.155830e+00 2.769030e+00 5.435590e+00 3.368970e-01 -6.689250e-01 -6.202830e-01 -Si 8.157110e+00 1.269580e-02 8.139600e+00 3.070300e-01 1.776810e-01 -3.204250e-01 -Si -1.206980e-02 5.415420e+00 -4.072880e-03 6.989220e-02 -1.738450e-02 -7.903180e-02 -Si 2.650730e+00 8.137800e+00 -1.239640e-01 -2.804760e-01 4.626830e-01 1.966710e+00 -Si 2.270120e-03 2.700620e+00 2.704800e+00 7.642470e-01 -4.787730e-01 5.416480e-01 -Si 2.640080e+00 5.435070e+00 2.723990e+00 6.064400e-01 -8.360870e-03 7.030340e-02 -Si 5.428670e+00 8.182490e+00 2.726250e+00 -6.483490e-01 -8.258180e-02 -2.167770e-01 -Si 5.592090e-02 3.166430e-02 5.412390e+00 -5.243200e-01 -1.148450e-02 -1.485280e-01 -Si 2.773930e+00 2.732920e+00 5.396630e+00 -6.364920e-01 -4.829090e-01 6.929410e-01 -Si 5.478900e+00 5.431410e+00 5.408750e+00 -1.144630e+00 9.023880e-03 3.291430e-02 -Si 8.176420e+00 8.080910e+00 5.466240e+00 -2.402180e-01 1.094960e+00 -4.308280e-01 -Si 2.735290e+00 3.775050e-02 8.061600e+00 -3.430470e-02 -6.302460e-01 5.379060e-01 -Si 5.460890e+00 2.773390e+00 8.113550e+00 -1.989870e-01 -1.419620e+00 6.022560e-01 -Si 8.100880e+00 5.439120e+00 8.211490e+00 3.995050e-01 -1.010570e-01 -1.010950e+00 -Si -2.392320e-02 8.138840e+00 2.756130e+00 6.134700e-03 4.515760e-01 -5.566050e-01 -Si -2.072350e-02 5.432610e+00 5.488020e+00 1.905020e-01 1.924130e-01 -6.329910e-01 -Si 2.764120e+00 8.144160e+00 5.467280e+00 -5.108100e-01 -2.304440e-01 -8.670050e-01 -Si -5.848400e-03 2.756060e+00 8.180470e+00 4.990790e-01 -4.450760e-01 -2.832540e-01 -Si 2.681530e+00 5.422260e+00 8.140070e+00 6.652470e-01 4.343680e-01 2.497150e-01 -Si 5.410420e+00 8.133200e+00 8.177790e+00 1.673800e-03 -1.366560e-01 -2.294550e-01 -Si -3.208150e-02 8.185690e+00 8.142930e+00 -1.687270e-01 -2.234180e-01 -5.644030e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965688e+02 stress="-1.950473e+02 -3.368867e+02 -5.260423e+02 -2.895284e+02 8.730217e+02 9.771978e+02" pbc="T T T" -Si 6.752660e+00 1.291530e+00 1.336140e+00 -2.589260e-01 9.712620e-02 2.005280e-01 -Si 9.541370e+00 3.998500e+00 1.334770e+00 -9.231560e-01 4.427950e-01 -1.986210e-01 -Si 9.490100e+00 1.347370e+00 4.076190e+00 3.489500e-01 4.777400e-01 -1.643790e-02 -Si 1.420100e+00 1.331690e+00 1.351880e+00 -7.899060e-01 3.809130e-01 3.428880e-01 -Si 4.112360e+00 4.085290e+00 1.419310e+00 -8.472070e-01 8.659530e-03 -5.318580e-01 -Si 6.763310e+00 6.818420e+00 1.383130e+00 4.632610e-01 -2.142670e-01 -1.861140e-01 -Si 9.488480e+00 9.517970e+00 1.384980e+00 4.714970e-02 -2.936160e-01 1.516600e-01 -Si 4.111380e+00 1.372870e+00 4.049400e+00 9.349640e-02 -7.809930e-01 5.008680e-01 -Si 6.801290e+00 4.074050e+00 4.033610e+00 2.486180e-01 4.093910e-02 2.263780e-01 -Si 9.500700e+00 6.784530e+00 4.065040e+00 6.333140e-02 -6.832050e-01 3.068230e-01 -Si 6.865590e+00 1.369410e+00 6.761200e+00 -8.838560e-01 4.708970e-01 6.001040e-01 -Si 9.505810e+00 4.069060e+00 6.820100e+00 -4.686550e-01 6.981580e-01 4.439740e-01 -Si 9.542140e+00 1.329430e+00 9.485950e+00 -4.391170e-01 1.850830e-01 4.506770e-01 -Si 1.290070e+00 6.802400e+00 1.353310e+00 4.080570e-01 1.947610e-02 -2.677620e-01 -Si 4.001150e+00 9.488410e+00 1.328840e+00 4.313180e-01 -4.105150e-01 -2.953540e-01 -Si 1.352100e+00 4.068230e+00 4.138260e+00 -3.239780e-01 4.353390e-02 -8.429700e-01 -Si 4.055820e+00 6.799880e+00 4.054910e+00 2.502650e-01 -3.578450e-01 2.798300e-01 -Si 6.799300e+00 9.458590e+00 4.108200e+00 2.399560e-01 2.823980e-01 -9.888230e-02 -Si 1.355570e+00 1.406960e+00 6.780780e+00 4.671640e-01 2.056910e-01 -3.638380e-01 -Si 4.064320e+00 4.072860e+00 6.791900e+00 5.583070e-01 6.288080e-01 -4.281430e-01 -Si 6.765330e+00 6.804010e+00 6.786040e+00 3.288760e-01 -6.187680e-01 6.550080e-01 -Si 9.498030e+00 9.583220e+00 6.739140e+00 2.707580e-01 -1.088020e+00 4.308570e-01 -Si 4.056350e+00 1.352810e+00 9.500960e+00 5.974860e-01 4.834480e-01 -9.367010e-01 -Si 6.785570e+00 4.061600e+00 9.557120e+00 -2.888290e-01 1.899400e-01 -1.017560e-01 -Si 9.468100e+00 6.801880e+00 9.532030e+00 4.196140e-01 2.522860e-02 -2.184790e-01 -Si 1.372900e+00 9.476980e+00 4.083360e+00 2.687910e-01 3.534930e-01 -9.712480e-03 -Si 1.370070e+00 6.806880e+00 6.782040e+00 -4.793150e-01 3.933780e-02 4.653970e-01 -Si 4.114790e+00 9.456460e+00 6.770250e+00 -9.921360e-02 1.064060e+00 3.283730e-01 -Si 1.397340e+00 4.077590e+00 9.519950e+00 -4.429900e-01 -1.551240e-01 3.006930e-01 -Si 4.021740e+00 6.806930e+00 9.551230e+00 5.942250e-01 -7.240570e-01 -1.084870e+00 -Si 6.792110e+00 9.516000e+00 9.450380e+00 -6.343010e-02 -3.973760e-01 7.614230e-01 -Si 1.344940e+00 9.540760e+00 9.434480e+00 -1.937190e-01 3.234820e-01 2.969910e-01 -Si 5.369870e+00 -4.610220e-02 -5.705430e-02 4.675410e-01 1.327590e-01 4.966340e-01 -Si 8.113690e+00 2.621850e+00 -1.533450e-02 6.810120e-01 5.761390e-01 2.369860e-01 -Si 8.122670e+00 -1.044870e-02 2.741290e+00 -4.277560e-02 -1.942700e-01 -8.303110e-02 -Si -2.021650e-03 4.655240e-03 5.047590e-02 4.436720e-01 -2.822820e-01 -8.423860e-01 -Si 2.755550e+00 2.692590e+00 3.171600e-02 5.528760e-02 6.546330e-01 -1.495470e-01 -Si 5.427720e+00 5.463140e+00 3.928330e-02 -2.154930e-01 -2.598880e-01 -6.330370e-02 -Si 8.136950e+00 8.148940e+00 2.314300e-02 -3.324280e-01 5.132530e-01 -2.216650e-01 -Si 2.724700e+00 -1.204550e-03 2.708730e+00 6.426290e-02 -2.347370e-01 4.057710e-01 -Si 5.438630e+00 2.705580e+00 2.722450e+00 4.920030e-01 -1.258620e-01 -3.625050e-01 -Si 8.165030e+00 5.422530e+00 2.675180e+00 5.589720e-02 -1.394670e-01 4.305810e-02 -Si 5.494720e+00 -4.456950e-03 5.462280e+00 -5.727780e-01 5.450100e-02 -6.327750e-01 -Si 8.151950e+00 2.770390e+00 5.438600e+00 4.328830e-01 -6.126090e-01 -5.173840e-01 -Si 8.154500e+00 1.583400e-02 8.139900e+00 3.125620e-01 6.507090e-02 -2.682560e-01 -Si -1.956260e-02 5.421910e+00 -6.697260e-03 1.042020e-01 -1.211800e-01 -3.387160e-02 -Si 2.645360e+00 8.133490e+00 -1.110880e-01 -1.832210e-01 4.747610e-01 1.775940e+00 -Si 1.977320e-02 2.701000e+00 2.699430e+00 3.633630e-01 -3.708760e-01 5.936690e-01 -Si 2.639660e+00 5.431560e+00 2.721620e+00 6.868740e-01 1.259490e-01 8.176460e-02 -Si 5.429620e+00 8.173860e+00 2.718290e+00 -6.324490e-01 -9.184830e-02 -8.524880e-02 -Si 5.933710e-02 2.081480e-02 5.412340e+00 -6.183210e-01 1.743180e-01 -5.538670e-02 -Si 2.780120e+00 2.735250e+00 5.392090e+00 -7.030860e-01 -3.645130e-01 6.960840e-01 -Si 5.479330e+00 5.418120e+00 5.407590e+00 -1.071940e+00 2.761190e-01 2.883870e-02 -Si 8.174790e+00 8.083200e+00 5.450210e+00 -2.449700e-01 1.030360e+00 -1.263260e-01 -Si 2.737840e+00 2.808250e-02 8.063030e+00 -1.182930e-01 -3.274160e-01 5.817850e-01 -Si 5.463650e+00 2.771480e+00 8.112040e+00 -2.566850e-01 -1.239930e+00 6.337170e-01 -Si 8.104500e+00 5.433460e+00 8.217860e+00 3.462230e-01 2.800180e-03 -9.176360e-01 -Si -2.791460e-02 8.141110e+00 2.758700e+00 1.382660e-01 3.336100e-01 -5.335050e-01 -Si -1.715060e-02 5.434250e+00 5.477920e+00 1.323830e-01 1.137460e-01 -4.145590e-01 -Si 2.748810e+00 8.155050e+00 5.468820e+00 -3.132320e-01 -3.806090e-01 -8.047620e-01 -Si -3.079740e-03 2.750220e+00 8.180000e+00 4.303300e-01 -3.992340e-01 -2.613350e-01 -Si 2.688480e+00 5.426380e+00 8.139600e+00 5.655110e-01 3.158660e-01 2.161790e-01 -Si 5.405690e+00 8.142230e+00 8.169050e+00 1.491560e-01 -2.962250e-01 -1.464580e-01 -Si -2.809920e-02 8.178650e+00 8.139680e+00 -2.130790e-01 -1.403470e-01 -4.314560e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968766e+02 stress="-1.151944e+02 -1.886720e+02 -3.079849e+02 2.651084e+02 1.421412e+01 -5.254992e+02" pbc="T T T" -Si 6.742470e+00 1.301890e+00 1.344700e+00 1.291600e-01 -3.149660e-02 4.058210e-02 -Si 9.520700e+00 4.015290e+00 1.326560e+00 -4.410800e-01 1.939740e-01 1.060410e-01 -Si 9.489640e+00 1.354630e+00 4.083930e+00 4.125480e-01 2.096960e-01 -3.016880e-01 -Si 1.414710e+00 1.329720e+00 1.353710e+00 -5.675630e-01 3.425670e-01 2.773140e-01 -Si 4.104500e+00 4.071850e+00 1.412060e+00 -6.936550e-01 1.691590e-01 -3.961090e-01 -Si 6.772540e+00 6.806960e+00 1.373810e+00 3.027280e-01 -1.704100e-02 -7.341010e-02 -Si 9.505440e+00 9.507660e+00 1.387570e+00 -1.447280e-01 -6.443330e-02 -1.192720e-01 -Si 4.111800e+00 1.374560e+00 4.053860e+00 2.116980e-02 -7.258450e-01 4.291460e-01 -Si 6.799300e+00 4.065010e+00 4.029410e+00 2.567970e-01 1.739560e-01 2.963880e-01 -Si 9.505390e+00 6.782160e+00 4.070370e+00 -2.669420e-05 -4.683510e-01 1.667050e-01 -Si 6.867870e+00 1.376780e+00 6.780540e+00 -9.864190e-01 2.539500e-01 1.559120e-01 -Si 9.506320e+00 4.076660e+00 6.836920e+00 -3.145190e-01 4.852470e-01 2.004340e-03 -Si 9.524720e+00 1.330380e+00 9.484710e+00 -5.632490e-02 1.622740e-01 4.064620e-01 -Si 1.280810e+00 6.800630e+00 1.351440e+00 4.637690e-01 -5.175040e-02 -6.783130e-02 -Si 4.011660e+00 9.480640e+00 1.323640e+00 2.961220e-01 -1.200570e-01 -1.025280e-01 -Si 1.355340e+00 4.074950e+00 4.129840e+00 -2.056280e-01 -9.270000e-02 -7.334980e-01 -Si 4.052580e+00 6.804560e+00 4.072700e+00 2.082540e-01 -4.324600e-01 -2.922220e-02 -Si 6.799730e+00 9.456580e+00 4.103650e+00 1.402380e-02 3.877760e-01 -2.285500e-01 -Si 1.366570e+00 1.419140e+00 6.770440e+00 3.354130e-01 -2.313500e-01 -1.774570e-01 -Si 4.069540e+00 4.082510e+00 6.779760e+00 4.813480e-01 2.848430e-01 -1.119220e-01 -Si 6.775620e+00 6.794420e+00 6.794100e+00 1.562470e-01 -4.416270e-01 3.397710e-01 -Si 9.488020e+00 9.572300e+00 6.749450e+00 4.228050e-01 -9.426970e-01 1.930300e-01 -Si 4.062580e+00 1.364600e+00 9.491300e+00 4.562690e-01 1.236740e-01 -6.555850e-01 -Si 6.777210e+00 4.064720e+00 9.565130e+00 -9.127580e-02 3.417000e-02 -2.930100e-01 -Si 9.471240e+00 6.802490e+00 9.540160e+00 3.254040e-01 7.266070e-02 -4.577860e-01 -Si 1.374610e+00 9.475770e+00 4.081200e+00 1.133420e-01 4.284180e-01 -7.201860e-02 -Si 1.371090e+00 6.798480e+00 6.780360e+00 -4.573220e-01 1.407250e-01 3.960290e-01 -Si 4.105810e+00 9.465750e+00 6.777650e+00 -1.110880e-01 8.655940e-01 7.178380e-02 -Si 1.385160e+00 4.078610e+00 9.520880e+00 -1.976630e-01 -1.236300e-01 2.518420e-01 -Si 4.031670e+00 6.802570e+00 9.535120e+00 4.186660e-01 -4.591600e-01 -6.306010e-01 -Si 6.795160e+00 9.512040e+00 9.453900e+00 -1.249950e-01 -2.202610e-01 6.243980e-01 -Si 1.345130e+00 9.550040e+00 9.448710e+00 -1.819580e-01 -1.261370e-02 1.161580e-01 -Si 5.384230e+00 -3.900280e-02 -5.028010e-02 2.300900e-01 9.779090e-02 3.139310e-01 -Si 8.122800e+00 2.624880e+00 -1.753610e-02 2.806480e-01 5.985980e-01 3.370150e-01 -Si 8.125490e+00 -2.242370e-02 2.725180e+00 -5.960480e-03 6.996260e-02 1.810510e-01 -Si 4.839890e-03 1.117870e-02 4.197840e-02 1.644320e-01 -2.973160e-01 -6.653590e-01 -Si 2.750490e+00 2.690970e+00 3.220130e-02 -1.701710e-02 6.101360e-01 -2.773480e-01 -Si 5.426570e+00 5.457920e+00 3.879410e-02 -2.941880e-01 -2.388970e-01 -8.097170e-02 -Si 8.136870e+00 8.155860e+00 1.958120e-02 -1.955420e-01 3.404010e-01 -1.064950e-01 -Si 2.725200e+00 2.156310e-03 2.717350e+00 1.638840e-01 -3.588190e-01 1.921050e-01 -Si 5.440320e+00 2.701110e+00 2.723430e+00 2.968280e-01 -3.394830e-02 -3.390690e-01 -Si 8.163920e+00 5.432380e+00 2.684450e+00 1.264630e-02 -2.920560e-01 -2.268310e-02 -Si 5.479360e+00 -8.707400e-04 5.460630e+00 -2.009550e-01 5.587020e-02 -4.407040e-01 -Si 8.151710e+00 2.766580e+00 5.437270e+00 4.377240e-01 -4.317890e-01 -2.596160e-01 -Si 8.154510e+00 1.948970e-02 8.137960e+00 2.208620e-01 -1.050230e-01 -1.343340e-01 -Si -2.618790e-02 5.427380e+00 -9.597880e-03 1.005040e-01 -1.917320e-01 3.166890e-02 -Si 2.638500e+00 8.133160e+00 -8.323680e-02 2.260010e-02 3.663070e-01 1.197520e+00 -Si 4.027340e-02 2.698300e+00 2.699040e+00 -2.091090e-01 -1.184500e-01 4.872540e-01 -Si 2.645060e+00 5.429120e+00 2.719930e+00 6.673490e-01 2.580050e-01 6.424870e-02 -Si 5.425250e+00 8.164410e+00 2.709620e+00 -4.572360e-01 -1.399910e-01 6.911650e-02 -Si 5.751020e-02 1.142500e-02 5.411850e+00 -6.179540e-01 3.078690e-01 8.653800e-02 -Si 2.780380e+00 2.734530e+00 5.393410e+00 -6.276110e-01 -1.258110e-01 5.321290e-01 -Si 5.470740e+00 5.407190e+00 5.406670e+00 -7.338270e-01 5.094380e-01 2.971380e-02 -Si 8.171060e+00 8.094170e+00 5.433120e+00 -2.310610e-01 7.334290e-01 2.197970e-01 -Si 2.739370e+00 1.568140e-02 8.069410e+00 -2.062510e-01 8.506460e-02 5.612000e-01 -Si 5.464230e+00 2.759160e+00 8.115880e+00 -2.833000e-01 -7.278480e-01 5.292740e-01 -Si 8.111050e+00 5.427830e+00 8.216510e+00 2.322430e-01 1.116350e-01 -5.916690e-01 -Si -3.071020e-02 8.146180e+00 2.756770e+00 2.815160e-01 1.101280e-01 -3.992190e-01 -Si -1.245300e-02 5.436820e+00 5.464320e+00 5.716970e-02 -2.389730e-02 -1.005890e-01 -Si 2.730850e+00 8.162740e+00 5.463590e+00 -6.352000e-02 -4.407940e-01 -5.500290e-01 -Si 3.310430e-03 2.740990e+00 8.177310e+00 2.580180e-01 -2.846330e-01 -2.024830e-01 -Si 2.700190e+00 5.433130e+00 8.140940e+00 3.336770e-01 9.049060e-02 1.231390e-01 -Si 5.402250e+00 8.148770e+00 8.159050e+00 3.154410e-01 -3.862890e-01 -5.792580e-02 -Si -2.588560e-02 8.170420e+00 8.132840e+00 -1.719170e-01 -4.104300e-02 -1.502790e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.970451e+02 stress="-1.702592e+02 -2.005375e+02 -2.636495e+02 7.402367e+02 -8.444572e+02 -1.832656e+03" pbc="T T T" -Si 6.733410e+00 1.312000e+00 1.353610e+00 5.538560e-01 -1.287080e-01 -1.336100e-01 -Si 9.496320e+00 4.033730e+00 1.319280e+00 1.656430e-01 -8.593810e-02 4.472530e-01 -Si 9.492670e+00 1.363650e+00 4.089110e+00 3.941320e-01 -1.153680e-01 -5.450780e-01 -Si 1.404510e+00 1.330660e+00 1.357880e+00 -2.418470e-01 2.457120e-01 1.568290e-01 -Si 4.090760e+00 4.059850e+00 1.401450e+00 -4.147400e-01 3.026220e-01 -2.001480e-01 -Si 6.784320e+00 6.795340e+00 1.363860e+00 6.813940e-02 1.763000e-01 4.776160e-02 -Si 9.521180e+00 9.496820e+00 1.389140e+00 -3.049090e-01 2.013880e-01 -4.042590e-01 -Si 4.112370e+00 1.370120e+00 4.061950e+00 -8.727370e-02 -5.170420e-01 2.821450e-01 -Si 6.799470e+00 4.057450e+00 4.027730e+00 2.032650e-01 2.821480e-01 3.502710e-01 -Si 9.510070e+00 6.775850e+00 4.077100e+00 -7.580790e-02 -1.301190e-01 -1.342960e-02 -Si 6.861800e+00 1.386270e+00 6.801180e+00 -9.258760e-01 -4.092720e-02 -3.361850e-01 -Si 9.504190e+00 4.088350e+00 6.853730e+00 -7.229970e-02 1.484340e-01 -4.784540e-01 -Si 9.506820e+00 1.332710e+00 9.486910e+00 3.444070e-01 1.316430e-01 2.901890e-01 -Si 1.275500e+00 6.798400e+00 1.349020e+00 4.761560e-01 -1.386700e-01 1.825200e-01 -Si 4.024700e+00 9.471870e+00 1.317620e+00 1.435530e-01 2.199270e-01 1.673430e-01 -Si 1.356850e+00 4.080910e+00 4.115190e+00 -2.649120e-02 -1.952420e-01 -5.103620e-01 -Si 4.051100e+00 6.805600e+00 4.090240e+00 1.279470e-01 -4.154220e-01 -3.452200e-01 -Si 6.800260e+00 9.457860e+00 4.097140e+00 -2.529540e-01 4.460100e-01 -3.388240e-01 -Si 1.380390e+00 1.429320e+00 6.758630e+00 1.131300e-01 -6.802180e-01 7.812040e-02 -Si 4.078830e+00 4.094540e+00 6.766700e+00 3.116310e-01 -1.404650e-01 2.625180e-01 -Si 6.787240e+00 6.781110e+00 6.804990e+00 -4.875420e-02 -1.665140e-01 -8.891120e-02 -Si 9.481590e+00 9.553410e+00 6.761400e+00 5.036140e-01 -6.244080e-01 -7.128040e-02 -Si 4.072640e+00 1.377420e+00 9.476140e+00 2.091940e-01 -2.809020e-01 -1.911600e-01 -Si 6.768080e+00 4.068120e+00 9.570630e+00 1.319010e-01 -1.320990e-01 -4.639940e-01 -Si 9.477120e+00 6.803720e+00 9.544410e+00 1.725430e-01 1.096870e-01 -6.279160e-01 -Si 1.377260e+00 9.478200e+00 4.078440e+00 -9.826910e-02 4.405950e-01 -1.142780e-01 -Si 1.368240e+00 6.791270e+00 6.782030e+00 -3.508950e-01 2.103920e-01 2.522040e-01 -Si 4.095880e+00 9.482360e+00 6.785650e+00 -1.333670e-01 4.975920e-01 -2.047860e-01 -Si 1.371310e+00 4.078600e+00 9.523930e+00 8.534890e-02 -5.554940e-02 1.187730e-01 -Si 4.045120e+00 6.794360e+00 9.513700e+00 1.467710e-01 -6.966210e-02 -1.045410e-02 -Si 6.797150e+00 9.506230e+00 9.462710e+00 -1.690110e-01 1.008230e-02 3.756770e-01 -Si 1.343790e+00 9.559170e+00 9.463940e+00 -1.266930e-01 -4.138140e-01 -6.098700e-02 -Si 5.400530e+00 -3.105610e-02 -4.085130e-02 -4.881110e-02 7.311130e-02 7.370540e-02 -Si 8.134270e+00 2.632990e+00 -1.687400e-02 -1.981470e-01 5.501790e-01 3.936840e-01 -Si 8.128270e+00 -3.378370e-02 2.710600e+00 6.766710e-02 3.536090e-01 4.087250e-01 -Si 1.307730e-02 1.519110e-02 2.785730e-02 -1.652560e-01 -2.530720e-01 -3.614440e-01 -Si 2.745270e+00 2.694500e+00 3.031470e-02 -1.076030e-01 4.292690e-01 -3.907400e-01 -Si 5.422940e+00 5.450680e+00 3.760030e-02 -3.122140e-01 -1.947400e-01 -1.112640e-01 -Si 8.135160e+00 8.165620e+00 1.511080e-02 8.601150e-03 7.378160e-02 1.694400e-02 -Si 2.727090e+00 2.481530e-03 2.727580e+00 2.471060e-01 -4.182350e-01 -8.726280e-02 -Si 5.444490e+00 2.696360e+00 2.721550e+00 1.339720e-02 6.788930e-02 -2.463170e-01 -Si 8.162900e+00 5.439750e+00 2.693530e+00 -4.967580e-02 -3.932210e-01 -6.325260e-02 -Si 5.462300e+00 3.186140e-03 5.455250e+00 2.112430e-01 4.437610e-02 -1.654030e-01 -Si 8.155180e+00 2.759110e+00 5.433760e+00 3.541110e-01 -1.815740e-01 5.776210e-02 -Si 8.156360e+00 2.223680e-02 8.134890e+00 5.958370e-02 -2.840300e-01 4.074850e-02 -Si -3.196490e-02 5.431240e+00 -1.222210e-02 7.608750e-02 -2.188480e-01 1.034630e-01 -Si 2.631870e+00 8.135930e+00 -4.529150e-02 2.889030e-01 1.709780e-01 3.542840e-01 -Si 5.895520e-02 2.694630e+00 2.702740e+00 -8.118600e-01 2.030500e-01 2.521790e-01 -Si 2.656120e+00 5.428870e+00 2.718770e+00 5.398000e-01 3.436070e-01 2.334900e-02 -Si 5.417030e+00 8.153760e+00 2.701530e+00 -1.777890e-01 -1.882270e-01 2.111660e-01 -Si 5.044440e-02 4.624010e-03 5.412100e+00 -5.218380e-01 3.645400e-01 2.242610e-01 -Si 2.775330e+00 2.732760e+00 5.399220e+00 -4.344000e-01 1.455540e-01 2.517190e-01 -Si 5.455980e+00 5.400560e+00 5.406020e+00 -2.261970e-01 6.546580e-01 3.841500e-02 -Si 8.165370e+00 8.111330e+00 5.417890e+00 -1.958000e-01 2.754620e-01 5.309790e-01 -Si 2.739140e+00 4.011580e-03 8.080560e+00 -2.681740e-01 4.982240e-01 4.664180e-01 -Si 5.462410e+00 2.740720e+00 8.124180e+00 -2.720890e-01 -3.954910e-02 3.158670e-01 -Si 8.119560e+00 5.423140e+00 8.210160e+00 8.390370e-02 2.004160e-01 -1.508770e-01 -Si -3.111260e-02 8.152160e+00 2.751450e+00 3.900700e-01 -1.498350e-01 -2.013020e-01 -Si -7.264650e-03 5.439170e+00 5.449860e+00 -1.814540e-02 -1.818080e-01 2.238950e-01 -Si 2.712350e+00 8.166710e+00 5.453710e+00 1.940680e-01 -4.089980e-01 -1.856970e-01 -Si 1.187960e-02 2.729360e+00 8.172890e+00 3.408380e-02 -1.177190e-01 -1.232030e-01 -Si 2.714720e+00 5.440630e+00 8.143330e+00 2.578840e-02 -1.818830e-01 2.497060e-03 -Si 5.401490e+00 8.152060e+00 8.148560e+00 4.519530e-01 -3.892750e-01 2.802500e-02 -Si -2.509790e-02 8.161830e+00 8.124750e+00 -6.041090e-02 6.084820e-02 1.964090e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969522e+02 stress="-4.197342e+02 -4.682169e+02 -5.001094e+02 9.924300e+02 -1.375775e+03 -2.494733e+03" pbc="T T T" -Si 6.729050e+00 1.321030e+00 1.361390e+00 8.932370e-01 -1.806600e-01 -2.773490e-01 -Si 9.473340e+00 4.051440e+00 1.315800e+00 7.355510e-01 -3.390930e-01 7.249950e-01 -Si 9.499030e+00 1.371710e+00 4.089690e+00 2.912960e-01 -4.027910e-01 -6.647140e-01 -Si 1.392250e+00 1.333680e+00 1.363380e+00 9.604570e-02 1.239900e-01 1.115410e-02 -Si 4.073500e+00 4.050410e+00 1.389140e+00 -7.753720e-02 3.899230e-01 8.975850e-03 -Si 6.796670e+00 6.785210e+00 1.354320e+00 -1.907090e-01 3.153120e-01 1.553210e-01 -Si 9.534340e+00 9.487680e+00 1.387290e+00 -4.151760e-01 4.396440e-01 -6.032860e-01 -Si 4.112200e+00 1.361310e+00 4.072440e+00 -1.944250e-01 -2.112180e-01 9.191340e-02 -Si 6.801350e+00 4.052270e+00 4.029060e+00 1.030270e-01 3.468590e-01 3.828330e-01 -Si 9.514100e+00 6.768430e+00 4.083730e+00 -1.529800e-01 2.264680e-01 -1.788310e-01 -Si 6.847890e+00 1.395410e+00 6.819000e+00 -7.055950e-01 -3.371930e-01 -7.517700e-01 -Si 9.501440e+00 4.101280e+00 6.866490e+00 1.828440e-01 -2.277460e-01 -8.656580e-01 -Si 9.491820e+00 1.336170e+00 9.491570e+00 6.569450e-01 1.055100e-01 1.369730e-01 -Si 1.274270e+00 6.795000e+00 1.348150e+00 4.665570e-01 -2.102830e-01 4.040090e-01 -Si 4.038990e+00 9.464950e+00 1.313040e+00 7.394360e-03 5.030590e-01 4.379850e-01 -Si 1.358130e+00 4.085230e+00 4.096220e+00 1.439290e-01 -2.363500e-01 -2.175350e-01 -Si 4.050720e+00 6.803130e+00 4.104860e+00 3.969640e-02 -3.140170e-01 -5.977290e-01 -Si 6.798640e+00 9.462930e+00 4.087770e+00 -4.719860e-01 4.336620e-01 -3.789610e-01 -Si 1.395140e+00 1.433740e+00 6.747500e+00 -1.642610e-01 -1.010580e+00 3.455400e-01 -Si 4.090760e+00 4.105400e+00 6.755870e+00 7.866910e-02 -5.240520e-01 6.007590e-01 -Si 6.798450e+00 6.766400e+00 6.815120e+00 -2.346200e-01 1.391660e-01 -5.097250e-01 -Si 9.479420e+00 9.529230e+00 6.772780e+00 4.945790e-01 -1.976050e-01 -2.926960e-01 -Si 4.084480e+00 1.387890e+00 9.459380e+00 -8.257820e-02 -6.093150e-01 3.459570e-01 -Si 6.760060e+00 4.070410e+00 9.572190e+00 3.220800e-01 -2.543440e-01 -5.645000e-01 -Si 9.484470e+00 6.805870e+00 9.543360e+00 -2.408130e-03 1.222140e-01 -6.730690e-01 -Si 1.379070e+00 9.484350e+00 4.074730e+00 -3.031510e-01 3.833460e-01 -1.090560e-01 -Si 1.362420e+00 6.785840e+00 6.785860e+00 -1.890260e-01 2.353910e-01 8.978060e-02 -Si 4.084810e+00 9.503180e+00 6.791940e+00 -1.324320e-01 4.221860e-02 -4.176570e-01 -Si 1.358170e+00 4.078120e+00 9.527950e+00 3.342650e-01 2.880250e-02 -6.995330e-02 -Si 4.059800e+00 6.785560e+00 9.492200e+00 -1.685450e-01 3.396410e-01 6.156450e-01 -Si 6.797710e+00 9.500490e+00 9.474700e+00 -1.839090e-01 2.226630e-01 8.411650e-02 -Si 1.341380e+00 9.564770e+00 9.478670e+00 -3.858690e-02 -7.686850e-01 -2.065980e-01 -Si 5.416430e+00 -2.247760e-02 -3.078400e-02 -3.059070e-01 5.363870e-02 -1.588940e-01 -Si 8.144080e+00 2.645790e+00 -1.287580e-02 -6.084490e-01 4.384710e-01 3.872210e-01 -Si 8.131650e+00 -4.214490e-02 2.699470e+00 1.548280e-01 5.839640e-01 5.449770e-01 -Si 1.993010e-02 1.705540e-02 1.067180e-02 -4.464220e-01 -1.732640e-01 -1.720750e-03 -Si 2.739140e+00 2.701650e+00 2.511090e-02 -1.739650e-01 1.562710e-01 -4.501550e-01 -Si 5.416680e+00 5.441770e+00 3.545190e-02 -2.529210e-01 -1.254640e-01 -1.402740e-01 -Si 8.133530e+00 8.176010e+00 1.076030e-02 2.137630e-01 -2.176830e-01 1.050740e-01 -Si 2.731070e+00 -7.196150e-04 2.737060e+00 2.779530e-01 -3.859030e-01 -3.612730e-01 -Si 5.448770e+00 2.692180e+00 2.717580e+00 -2.730330e-01 1.539970e-01 -1.112150e-01 -Si 8.161470e+00 5.443800e+00 2.702090e+00 -1.052390e-01 -4.225780e-01 -8.133140e-02 -Si 5.447000e+00 7.613660e-03 5.448440e+00 5.485940e-01 1.789760e-02 1.001910e-01 -Si 8.161630e+00 2.750080e+00 5.430720e+00 2.035720e-01 6.222310e-02 3.322050e-01 -Si 8.158710e+00 2.257670e-02 8.132160e+00 -1.206380e-01 -4.183370e-01 2.000540e-01 -Si -3.708680e-02 5.433240e+00 -1.396390e-02 5.374160e-02 -2.012430e-01 1.665180e-01 -Si 2.627720e+00 8.140140e+00 -4.350100e-03 5.491500e-01 -5.760730e-02 -5.531490e-01 -Si 7.076100e-02 2.692690e+00 2.708560e+00 -1.279240e+00 4.920140e-01 -4.389810e-02 -Si 2.671760e+00 5.431510e+00 2.717810e+00 3.206350e-01 3.445940e-01 -3.048930e-02 -Si 5.407300e+00 8.141530e+00 2.695230e+00 1.307470e-01 -1.926680e-01 3.093270e-01 -Si 3.895410e-02 8.961740e-04 5.414240e+00 -3.456800e-01 3.407960e-01 3.028690e-01 -Si 2.766600e+00 2.732190e+00 5.407160e+00 -1.744770e-01 3.541270e-01 -6.426550e-02 -Si 5.439290e+00 5.399470e+00 5.405700e+00 3.155370e-01 6.750450e-01 5.307830e-02 -Si 8.158000e+00 8.130820e+00 5.407140e+00 -1.422680e-01 -2.269390e-01 7.266980e-01 -Si 2.736650e+00 -3.462210e-03 8.095660e+00 -2.815420e-01 7.952330e-01 3.081510e-01 -Si 5.458270e+00 2.721920e+00 8.135160e+00 -2.211720e-01 6.218580e-01 4.718920e-02 -Si 8.128800e+00 5.420140e+00 8.202500e+00 -6.600520e-02 2.478400e-01 2.566380e-01 -Si -2.821970e-02 8.156890e+00 2.744410e+00 4.224520e-01 -3.656680e-01 1.031520e-03 -Si -2.217780e-03 5.439980e+00 5.437270e+00 -7.339940e-02 -3.099330e-01 4.695110e-01 -Si 2.695480e+00 8.167220e+00 5.442240e+00 4.097030e-01 -3.031650e-01 1.814390e-01 -Si 2.074980e-02 2.716740e+00 8.167420e+00 -1.786420e-01 6.817080e-02 -4.759740e-02 -Si 2.729460e+00 5.446590e+00 8.145740e+00 -2.845320e-01 -4.226620e-01 -1.081470e-01 -Si 5.404560e+00 8.152070e+00 8.138300e+00 5.080940e-01 -3.043140e-01 9.824110e-02 -Si -2.480350e-02 8.153760e+00 8.118320e+00 8.657120e-02 1.473540e-01 5.051230e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967510e+02 stress="-6.734081e+02 -7.767848e+02 -8.037295e+02 9.162124e+02 -1.364529e+03 -2.287081e+03" pbc="T T T" -Si 6.732220e+00 1.328550e+00 1.366840e+00 1.045100e+00 -1.866460e-01 -3.534680e-01 -Si 9.456540e+00 4.066310e+00 1.318440e+00 1.109380e+00 -5.033940e-01 8.475480e-01 -Si 9.507840e+00 1.376390e+00 4.084700e+00 1.226070e-01 -5.682500e-01 -6.064330e-01 -Si 1.380750e+00 1.337770e+00 1.368990e+00 3.533880e-01 1.227050e-02 -1.292180e-01 -Si 4.055570e+00 4.044280e+00 1.376870e+00 2.444100e-01 4.177050e-01 1.822190e-01 -Si 6.807400e+00 6.777710e+00 1.346080e+00 -4.171970e-01 3.620420e-01 2.301110e-01 -Si 9.543970e+00 9.482260e+00 1.380370e+00 -4.705570e-01 5.886790e-01 -6.408870e-01 -Si 4.110380e+00 1.350700e+00 4.083700e+00 -2.651150e-01 1.190220e-01 -1.077650e-01 -Si 6.804100e+00 4.050040e+00 4.033640e+00 -2.174280e-02 3.539590e-01 3.862540e-01 -Si 9.516820e+00 6.762900e+00 4.088860e+00 -2.171090e-01 5.018410e-01 -2.797780e-01 -Si 6.828010e+00 1.401710e+00 6.830480e+00 -3.611430e-01 -5.512470e-01 -9.877130e-01 -Si 9.500220e+00 4.112290e+00 6.871970e+00 3.782280e-01 -5.542250e-01 -1.055610e+00 -Si 9.482340e+00 1.340560e+00 9.497410e+00 7.927250e-01 9.489080e-02 -1.460020e-02 -Si 1.277040e+00 6.789810e+00 1.350670e+00 4.483030e-01 -2.398440e-01 5.140700e-01 -Si 4.053380e+00 9.462250e+00 1.312160e+00 -8.668580e-02 6.455890e-01 6.198910e-01 -Si 1.360600e+00 4.087570e+00 4.075380e+00 2.416750e-01 -2.081270e-01 8.934980e-02 -Si 4.050690e+00 6.798000e+00 4.114440e+00 -2.680790e-02 -1.558920e-01 -7.327620e-01 -Si 6.793060e+00 9.471660e+00 4.075230e+00 -5.651450e-01 3.385660e-01 -3.166790e-01 -Si 1.408470e+00 1.429640e+00 6.739300e+00 -4.476140e-01 -1.120280e+00 5.587410e-01 -Si 4.103350e+00 4.111870e+00 6.750100e+00 -1.720040e-01 -7.584750e-01 8.077320e-01 -Si 6.807680e+00 6.752850e+00 6.820970e+00 -3.576730e-01 4.061740e-01 -7.958800e-01 -Si 9.481440e+00 9.503370e+00 6.781710e+00 3.977090e-01 2.485020e-01 -4.116420e-01 -Si 4.095620e+00 1.393240e+00 9.445560e+00 -3.528760e-01 -7.668240e-01 8.311530e-01 -Si 6.754760e+00 4.070590e+00 9.568990e+00 4.345490e-01 -2.893920e-01 -5.602620e-01 -Si 9.491820e+00 6.809040e+00 9.536630e+00 -1.584510e-01 9.969300e-02 -5.666640e-01 -Si 1.378330e+00 9.493760e+00 4.070130e+00 -4.403280e-01 2.606720e-01 -4.493960e-02 -Si 1.354990e+00 6.782390e+00 6.790480e+00 -5.645320e-03 2.094710e-01 -4.263580e-02 -Si 4.072640e+00 9.524370e+00 6.794740e+00 -7.770760e-02 -3.978630e-01 -5.021570e-01 -Si 1.347820e+00 4.077880e+00 9.531360e+00 4.857600e-01 1.017290e-01 -2.704840e-01 -Si 4.073060e+00 6.779620e+00 9.475870e+00 -4.510270e-01 6.515580e-01 1.083380e+00 -Si 6.796710e+00 9.496600e+00 9.487450e+00 -1.661870e-01 3.558990e-01 -1.778510e-01 -Si 1.338660e+00 9.563880e+00 9.491660e+00 6.968400e-02 -9.694570e-01 -2.984730e-01 -Si 5.429760e+00 -1.344220e-02 -2.202780e-02 -4.781690e-01 2.852640e-02 -3.168740e-01 -Si 8.148800e+00 2.662330e+00 -5.605150e-03 -8.207340e-01 2.842210e-01 3.063830e-01 -Si 8.136350e+00 -4.557350e-02 2.692930e+00 2.250510e-01 6.988390e-01 5.556670e-01 -Si 2.304670e-02 1.743590e-02 -6.545300e-03 -5.916970e-01 -8.726430e-02 3.349400e-01 -Si 2.731560e+00 2.710120e+00 1.610030e-02 -1.879840e-01 -1.428620e-01 -4.266760e-01 -Si 5.408310e+00 5.431810e+00 3.210750e-02 -1.187500e-01 -3.097400e-02 -1.574960e-01 -Si 8.133690e+00 8.184560e+00 7.265780e-03 3.557460e-01 -4.622110e-01 1.290180e-01 -Si 2.737370e+00 -7.162810e-03 2.743500e+00 2.279210e-01 -2.529140e-01 -5.566440e-01 -Si 5.450760e+00 2.689300e+00 2.712670e+00 -4.788070e-01 2.073900e-01 3.542460e-02 -Si 8.159150e+00 5.444270e+00 2.709970e+00 -1.314360e-01 -3.723050e-01 -8.494560e-02 -Si 5.436290e+00 1.218130e-02 5.442430e+00 7.162360e-01 -2.767880e-02 2.772370e-01 -Si 8.169820e+00 2.741520e+00 5.430430e+00 2.198060e-02 2.223390e-01 4.819800e-01 -Si 8.160050e+00 1.938690e-02 8.131100e+00 -2.611780e-01 -4.643830e-01 2.881200e-01 -Si -4.173150e-02 5.433550e+00 -1.429090e-02 5.309230e-02 -1.452970e-01 2.082880e-01 -Si 2.628230e+00 8.143870e+00 3.195860e-02 7.338070e-01 -2.524790e-01 -1.296420e+00 -Si 7.178130e-02 2.694870e+00 2.714030e+00 -1.466060e+00 6.475270e-01 -3.123750e-01 -Si 2.690100e+00 5.437040e+00 2.716580e+00 5.053080e-02 2.449760e-01 -8.004680e-02 -Si 5.398670e+00 8.127690e+00 2.691540e+00 3.934080e-01 -1.212550e-01 3.432480e-01 -Si 2.453000e-02 4.930410e-05 5.418910e+00 -1.206560e-01 2.526450e-01 2.866560e-01 -Si 2.756370e+00 2.734570e+00 5.414600e+00 8.578300e-02 4.271860e-01 -3.234490e-01 -Si 5.425240e+00 5.404080e+00 5.405840e+00 7.507950e-01 5.620870e-01 7.047380e-02 -Si 8.149420e+00 8.148420e+00 5.402510e+00 -8.141500e-02 -6.440410e-01 7.490650e-01 -Si 2.731780e+00 -4.258300e-03 8.113400e+00 -2.403610e-01 8.800760e-01 1.181750e-01 -Si 5.452260e+00 2.708300e+00 8.146550e+00 -1.356950e-01 1.067450e+00 -2.102420e-01 -Si 8.137490e+00 5.419240e+00 8.196920e+00 -1.861780e-01 2.426090e-01 4.978170e-01 -Si -2.176930e-02 8.158560e+00 2.737350e+00 3.564220e-01 -4.705960e-01 1.525860e-01 -Si 2.224960e-03 5.438180e+00 5.428610e+00 -9.232670e-02 -3.619590e-01 5.735490e-01 -Si 2.682070e+00 8.165150e+00 5.432260e+00 5.407450e-01 -1.570770e-01 4.513630e-01 -Si 2.813210e-02 2.704680e+00 8.161510e+00 -3.273970e-01 2.363510e-01 1.403110e-03 -Si 2.741810e+00 5.448990e+00 8.147250e+00 -5.281170e-01 -5.571020e-01 -1.769680e-01 -Si 5.411910e+00 8.149510e+00 8.128860e+00 4.496170e-01 -1.506050e-01 1.417380e-01 -Si -2.377300e-02 8.146930e+00 8.116140e+00 2.233130e-01 2.004350e-01 6.844570e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966845e+02 stress="-6.757354e+02 -8.264076e+02 -8.513161e+02 5.131443e+02 -8.272217e+02 -1.297647e+03" pbc="T T T" -Si 6.744200e+00 1.334490e+00 1.369310e+00 9.524870e-01 -1.533780e-01 -3.444390e-01 -Si 9.449050e+00 4.076950e+00 1.328210e+00 1.184270e+00 -5.373330e-01 7.636970e-01 -Si 9.517680e+00 1.376320e+00 4.074620e+00 -8.119580e-02 -5.620100e-01 -3.668750e-01 -Si 1.372180e+00 1.342000e+00 1.373500e+00 4.649750e-01 -6.185160e-02 -2.403750e-01 -Si 4.039680e+00 4.041680e+00 1.366110e+00 4.882090e-01 3.818920e-01 2.816100e-01 -Si 6.814610e+00 6.773250e+00 1.339790e+00 -5.635090e-01 3.054620e-01 2.614820e-01 -Si 9.549600e+00 9.481800e+00 1.368090e+00 -4.744380e-01 6.071360e-01 -4.891130e-01 -Si 4.106330e+00 1.341080e+00 4.094060e+00 -2.775700e-01 3.995480e-01 -2.862560e-01 -Si 6.806670e+00 4.050800e+00 4.041520e+00 -1.441250e-01 2.964000e-01 3.511610e-01 -Si 9.517700e+00 6.761570e+00 4.091660e+00 -2.531930e-01 6.280730e-01 -2.922280e-01 -Si 6.805070e+00 1.403380e+00 6.833650e+00 4.987850e-02 -6.251750e-01 -9.899650e-01 -Si 9.502170e+00 4.118630e+00 6.868550e+00 4.613050e-01 -7.605730e-01 -1.002320e+00 -Si 9.479510e+00 1.345770e+00 9.503160e+00 7.145440e-01 1.034360e-01 -1.317580e-01 -Si 1.283650e+00 6.782620e+00 1.357490e+00 4.258400e-01 -2.071170e-01 4.585150e-01 -Si 4.067050e+00 9.464970e+00 1.316490e+00 -1.328340e-01 6.102050e-01 6.488560e-01 -Si 1.365060e+00 4.088160e+00 4.055280e+00 2.302970e-01 -1.234510e-01 3.528970e-01 -Si 4.050470e+00 6.791540e+00 4.117810e+00 -4.973050e-02 2.155850e-02 -7.273530e-01 -Si 6.782760e+00 9.483240e+00 4.060040e+00 -4.857440e-01 1.683360e-01 -1.466780e-01 -Si 1.418000e+00 1.416110e+00 6.735820e+00 -6.802630e-01 -9.625890e-01 6.621170e-01 -Si 4.114480e+00 4.111970e+00 6.751140e+00 -3.908440e-01 -7.804900e-01 8.188460e-01 -Si 6.813910e+00 6.742720e+00 6.820140e+00 -3.966520e-01 5.848630e-01 -8.597180e-01 -Si 9.486830e+00 9.479600e+00 6.787200e+00 2.366290e-01 6.230810e-01 -4.016240e-01 -Si 4.103780e+00 1.392160e+00 9.438760e+00 -5.457040e-01 -7.107720e-01 1.148180e+00 -Si 6.753110e+00 4.068350e+00 9.561050e+00 4.476670e-01 -2.184960e-01 -4.441190e-01 -Si 9.497840e+00 6.813050e+00 9.525140e+00 -2.594370e-01 3.784580e-02 -3.211320e-01 -Si 1.373880e+00 9.505360e+00 4.065180e+00 -4.664720e-01 8.742160e-02 6.637780e-02 -Si 1.347500e+00 6.780710e+00 6.794770e+00 1.669270e-01 1.392010e-01 -1.184020e-01 -Si 4.059860e+00 9.542220e+00 6.793340e+00 4.272810e-02 -7.263000e-01 -4.319990e-01 -Si 1.341560e+00 4.078490e+00 9.532470e+00 5.050650e-01 1.363460e-01 -4.335170e-01 -Si 4.082520e+00 6.779120e+00 9.468650e+00 -6.218030e-01 7.670010e-01 1.266080e+00 -Si 6.794310e+00 9.495690e+00 9.498730e+00 -1.197190e-01 3.751510e-01 -3.549990e-01 -Si 1.336540e+00 9.554830e+00 9.502140e+00 1.809570e-01 -9.439090e-01 -3.232670e-01 -Si 5.439070e+00 -4.175630e-03 -1.590610e-02 -5.245070e-01 -1.573390e-02 -3.540190e-01 -Si 8.146680e+00 2.681290e+00 4.246750e-03 -7.639740e-01 1.097050e-01 1.559320e-01 -Si 8.142950e+00 -4.310740e-02 2.691070e+00 2.506110e-01 6.644330e-01 4.404450e-01 -Si 2.121250e-02 1.705230e-02 -2.095050e-02 -5.550650e-01 -2.124700e-02 5.814770e-01 -Si 2.722410e+00 2.717400e+00 3.493580e-03 -1.420740e-01 -3.936860e-01 -3.075300e-01 -Si 5.398950e+00 5.421600e+00 2.742040e-02 7.038270e-02 8.109840e-02 -1.606980e-01 -Si 8.136830e+00 8.189210e+00 4.830590e-03 3.893020e-01 -6.047330e-01 8.551280e-02 -Si 2.745570e+00 -1.571810e-02 2.745240e+00 9.000830e-02 -3.652260e-02 -6.202580e-01 -Si 5.448750e+00 2.688180e+00 2.708040e+00 -5.430600e-01 2.218950e-01 1.646420e-01 -Si 8.155730e+00 5.441600e+00 2.717110e+00 -1.179610e-01 -2.514270e-01 -8.386470e-02 -Si 5.431580e+00 1.649640e-02 5.438710e+00 6.693870e-01 -9.357670e-02 3.242820e-01 -Si 8.178190e+00 2.734770e+00 5.434170e+00 -1.530170e-01 2.508520e-01 4.642200e-01 -Si 8.159210e+00 1.228880e-02 8.132440e+00 -3.185530e-01 -3.985560e-01 2.757510e-01 -Si -4.589570e-02 5.432630e+00 -1.285040e-02 8.646640e-02 -6.436470e-02 2.199260e-01 -Si 2.634950e+00 8.145510e+00 5.738350e-02 7.876750e-01 -3.515450e-01 -1.691410e+00 -Si 6.046640e-02 2.702470e+00 2.716890e+00 -1.296950e+00 6.045200e-01 -4.736100e-01 -Si 2.708890e+00 5.444610e+00 2.714690e+00 -2.161950e-01 5.883420e-02 -1.046540e-01 -Si 5.393330e+00 8.112870e+00 2.690740e+00 5.522690e-01 3.183470e-02 3.084430e-01 -Si 9.074890e-03 1.344810e-03 5.425970e+00 1.117310e-01 1.256450e-01 1.747030e-01 -Si 2.746830e+00 2.740490e+00 5.419350e+00 2.811260e-01 3.341760e-01 -4.494980e-01 -Si 5.417480e+00 5.413440e+00 5.406590e+00 9.699880e-01 3.368820e-01 9.037550e-02 -Si 8.140140e+00 8.160630e+00 5.404180e+00 -2.519070e-02 -8.704600e-01 5.861710e-01 -Si 2.724880e+00 2.318960e-03 8.132150e+00 -1.547190e-01 7.071390e-01 -6.374800e-02 -Si 5.445100e+00 2.703610e+00 8.156180e+00 -2.963060e-02 1.177120e+00 -3.969560e-01 -Si 8.144620e+00 5.420380e+00 8.195430e+00 -2.531220e-01 1.855410e-01 4.940510e-01 -Si -1.232500e-02 8.156290e+00 2.731530e+00 1.966110e-01 -4.315530e-01 2.169700e-01 -Si 5.902950e-03 5.433350e+00 5.424770e+00 -7.240950e-02 -3.112470e-01 5.180310e-01 -Si 2.673230e+00 8.161730e+00 5.426030e+00 5.641750e-01 -1.021750e-02 5.591230e-01 -Si 3.276900e-02 2.694620e+00 8.155590e+00 -3.835910e-01 3.595860e-01 1.506660e-02 -Si 2.749700e+00 5.446720e+00 8.147290e+00 -6.558330e-01 -5.374210e-01 -1.847880e-01 -Si 5.423040e+00 8.145680e+00 8.120620e+00 2.710440e-01 3.493060e-02 1.601530e-01 -Si -2.086300e-02 8.141780e+00 8.119700e+00 3.065360e-01 2.085840e-01 6.820660e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968149e+02 stress="-3.925389e+02 -5.373556e+02 -5.447906e+02 -6.728648e+01 -1.397508e+01 1.351309e+02" pbc="T T T" -Si 6.764180e+00 1.339140e+00 1.368880e+00 6.198030e-01 -8.856210e-02 -2.566220e-01 -Si 9.451510e+00 4.083070e+00 1.344390e+00 9.499950e-01 -4.383940e-01 4.832730e-01 -Si 9.526820e+00 1.371540e+00 4.061490e+00 -2.841840e-01 -3.855010e-01 -2.560760e-03 -Si 1.367490e+00 1.345730e+00 1.375980e+00 4.127500e-01 -8.432070e-02 -3.078410e-01 -Si 4.027900e+00 4.042330e+00 1.357710e+00 6.158490e-01 2.892360e-01 2.903090e-01 -Si 6.817060e+00 6.771350e+00 1.335710e+00 -6.009170e-01 1.663140e-01 2.484980e-01 -Si 9.551180e+00 9.486460e+00 1.351730e+00 -4.309030e-01 4.858610e-01 -1.748440e-01 -Si 4.099930e+00 1.334810e+00 4.101990e+00 -2.288580e-01 5.701750e-01 -4.179010e-01 -Si 6.808020e+00 4.054060e+00 4.052390e+00 -2.356890e-01 1.782730e-01 2.707260e-01 -Si 9.516430e+00 6.765510e+00 4.092010e+00 -2.495650e-01 5.793480e-01 -2.234420e-01 -Si 6.782560e+00 1.399790e+00 6.828480e+00 4.576350e-01 -5.503650e-01 -7.650660e-01 -Si 9.507990e+00 4.118550e+00 6.856680e+00 4.092710e-01 -8.078450e-01 -7.276990e-01 -Si 9.482680e+00 1.351880e+00 9.507810e+00 4.487180e-01 1.224880e-01 -1.952080e-01 -Si 1.293920e+00 6.773690e+00 1.368120e+00 3.969570e-01 -1.039440e-01 2.355950e-01 -Si 4.079610e+00 9.472810e+00 1.326270e+00 -1.417820e-01 4.127320e-01 5.089000e-01 -Si 1.371420e+00 4.087720e+00 4.038150e+00 1.127640e-01 -1.118930e-02 5.276420e-01 -Si 4.049850e+00 6.785260e+00 4.115040e+00 -2.006600e-02 1.814070e-01 -5.915990e-01 -Si 6.768400e+00 9.496240e+00 4.043650e+00 -2.318870e-01 -4.487000e-02 1.049090e-01 -Si 1.421760e+00 1.394500e+00 6.737920e+00 -8.079500e-01 -5.587470e-01 6.281590e-01 -Si 4.122310e+00 4.105520e+00 6.759050e+00 -5.369210e-01 -5.845160e-01 6.256410e-01 -Si 6.816790e+00 6.737540e+00 6.812110e+00 -3.542810e-01 6.524010e-01 -6.829280e-01 -Si 9.494230e+00 9.461070e+00 6.789320e+00 4.711670e-02 8.571510e-01 -2.778530e-01 -Si 4.107340e+00 1.385120e+00 9.441640e+00 -6.248980e-01 -4.594120e-01 1.214040e+00 -Si 6.755240e+00 4.064310e+00 9.549360e+00 3.645770e-01 -5.384590e-02 -2.418080e-01 -Si 9.501690e+00 6.817350e+00 9.510950e+00 -2.827290e-01 -5.964830e-02 1.350790e-02 -Si 1.365510e+00 9.517700e+00 4.060800e+00 -3.673400e-01 -1.106530e-01 1.914540e-01 -Si 1.341420e+00 6.780210e+00 6.798090e+00 3.014130e-01 4.443470e-02 -1.353660e-01 -Si 4.047480e+00 9.553960e+00 6.788320e+00 2.122920e-01 -8.797740e-01 -2.256260e-01 -Si 1.339540e+00 4.080230e+00 9.529920e+00 3.950330e-01 1.172510e-01 -5.165600e-01 -Si 4.086760e+00 6.785050e+00 9.472050e+00 -6.302960e-01 6.430370e-01 1.109930e+00 -Si 6.790890e+00 9.497920e+00 9.507030e+00 -5.292270e-02 2.794280e-01 -4.226110e-01 -Si 1.335960e+00 9.537840e+00 9.509890e+00 2.733110e-01 -6.830710e-01 -2.809320e-01 -Si 5.443980e+00 4.936980e-03 -1.273100e-02 -4.401900e-01 -8.567490e-02 -2.606420e-01 -Si 8.138170e+00 2.701190e+00 1.540580e-02 -4.465660e-01 -6.765780e-02 -3.887750e-02 -Si 8.151650e+00 -3.503870e-02 2.692930e+00 2.148000e-01 4.850990e-01 2.359160e-01 -Si 1.473420e-02 1.646110e-02 -3.045730e-02 -3.474270e-01 1.010700e-02 6.945010e-01 -Si 2.712070e+00 2.721380e+00 -1.168990e-02 -4.784380e-02 -5.312160e-01 -9.852220e-02 -Si 5.390220e+00 5.412080e+00 2.136280e-02 2.778140e-01 1.954970e-01 -1.501790e-01 -Si 8.143220e+00 8.188760e+00 3.097460e-03 2.974170e-01 -6.178520e-01 -2.754670e-03 -Si 2.754490e+00 -2.455820e-02 2.741770e+00 -1.157960e-01 2.196450e-01 -5.357680e-01 -Si 5.442190e+00 2.688930e+00 2.704810e+00 -4.438660e-01 2.013960e-01 2.524570e-01 -Si 8.151320e+00 5.436800e+00 2.723540e+00 -6.986730e-02 -8.544420e-02 -8.251460e-02 -Si 5.432470e+00 1.999890e-02 5.437680e+00 4.267390e-01 -1.714020e-01 2.436950e-01 -Si 8.185280e+00 2.730090e+00 5.441770e+00 -2.921130e-01 1.504160e-01 2.820880e-01 -Si 8.155710e+00 1.846980e-03 8.136080e+00 -2.796190e-01 -2.224220e-01 1.719320e-01 -Si -4.929080e-02 5.431150e+00 -9.545740e-03 1.567750e-01 2.187630e-02 1.971330e-01 -Si 2.648320e+00 8.144220e+00 6.859140e-02 6.883950e-01 -3.239210e-01 -1.655750e+00 -Si 3.824920e-02 2.715120e+00 2.715790e+00 -7.989440e-01 3.631900e-01 -4.839450e-01 -Si 2.725860e+00 5.452650e+00 2.711930e+00 -4.285590e-01 -1.740080e-01 -8.948460e-02 -Si 5.392650e+00 8.098360e+00 2.692550e+00 5.781270e-01 2.410090e-01 2.176390e-01 -Si -5.447020e-03 3.709970e-03 5.434480e+00 3.071870e-01 -1.484040e-02 1.230830e-03 -Si 2.739620e+00 2.749180e+00 5.420360e+00 3.637780e-01 9.229450e-02 -4.078770e-01 -Si 5.417860e+00 5.425650e+00 5.408110e+00 9.222220e-01 4.531740e-02 1.147340e-01 -Si 8.130640e+00 8.165540e+00 5.410780e+00 2.189780e-02 -8.536700e-01 2.774480e-01 -Si 2.716670e+00 1.480090e-02 8.150380e+00 -4.382690e-02 2.998880e-01 -2.066280e-01 -Si 5.437690e+00 2.708770e+00 8.162490e+00 7.524780e-02 9.299940e-01 -4.752670e-01 -Si 8.149620e+00 5.423090e+00 8.198020e+00 -2.556350e-01 8.847900e-02 2.441830e-01 -Si -1.238130e-03 8.150410e+00 2.727500e+00 -2.709420e-02 -2.572150e-01 1.866760e-01 -Si 8.976310e-03 5.425920e+00 5.425270e+00 -2.876170e-02 -1.609990e-01 3.286240e-01 -Si 2.669160e+00 8.158200e+00 5.424480e+00 4.841450e-01 1.041700e-01 4.910930e-01 -Si 3.417870e-02 2.687610e+00 8.149790e+00 -3.461590e-01 4.227430e-01 3.432750e-03 -Si 2.752060e+00 5.439950e+00 8.145780e+00 -6.460950e-01 -3.588970e-01 -1.269970e-01 -Si 5.436430e+00 8.142140e+00 8.113740e+00 -1.425630e-03 2.070890e-01 1.684380e-01 -Si -1.537850e-02 8.138400e+00 8.129000e+00 3.089490e-01 1.721290e-01 4.978710e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969652e+02 stress="-6.638478e+01 -1.319126e+02 -1.319190e+02 -5.972121e+02 7.503533e+02 1.572042e+03" pbc="T T T" -Si 6.789360e+00 1.343040e+00 1.366280e+00 1.171200e-01 -2.176500e-03 -1.160300e-01 -Si 9.461960e+00 4.085490e+00 1.364640e+00 4.904220e-01 -2.432470e-01 7.285500e-02 -Si 9.533550e+00 1.363540e+00 4.048350e+00 -4.471130e-01 -9.310130e-02 3.871120e-01 -Si 1.366250e+00 1.348780e+00 1.375850e+00 2.291680e-01 -5.754530e-02 -3.236280e-01 -Si 4.021320e+00 4.045440e+00 1.351740e+00 6.219140e-01 1.564350e-01 2.163740e-01 -Si 6.814430e+00 6.770860e+00 1.333740e+00 -5.235580e-01 -8.712210e-03 1.985350e-01 -Si 9.549100e+00 9.495210e+00 1.333920e+00 -3.437310e-01 2.509680e-01 2.269610e-01 -Si 4.091610e+00 1.333340e+00 4.106380e+00 -1.330310e-01 5.999660e-01 -4.848330e-01 -Si 6.807380e+00 4.058820e+00 4.065540e+00 -2.728450e-01 1.853100e-02 1.462860e-01 -Si 9.513060e+00 6.774320e+00 4.090470e+00 -2.020220e-01 3.744900e-01 -1.049330e-01 -Si 6.763930e+00 1.391550e+00 6.816860e+00 7.859530e-01 -3.663170e-01 -3.754690e-01 -Si 9.517230e+00 4.111640e+00 6.838660e+00 2.331800e-01 -6.931120e-01 -3.110800e-01 -Si 9.489630e+00 1.359030e+00 9.510820e+00 7.498190e-02 1.321670e-01 -2.032290e-01 -Si 1.307590e+00 6.763910e+00 1.380690e+00 3.540330e-01 5.935210e-02 -1.036240e-01 -Si 4.090960e+00 9.484130e+00 1.340320e+00 -1.304300e-01 1.128540e-01 2.313930e-01 -Si 1.378710e+00 4.087160e+00 4.025470e+00 -7.158300e-02 8.912870e-02 5.939570e-01 -Si 4.049100e+00 6.780500e+00 4.107250e+00 5.475490e-02 2.927290e-01 -3.613960e-01 -Si 6.752150e+00 9.508850e+00 4.028180e+00 1.483360e-01 -2.517330e-01 3.823350e-01 -Si 1.418680e+00 1.368190e+00 6.745330e+00 -7.952270e-01 4.319240e-03 4.661980e-01 -Si 4.125590e+00 4.094180e+00 6.772240e+00 -5.864500e-01 -2.228260e-01 2.793810e-01 -Si 6.816670e+00 6.737880e+00 6.798340e+00 -2.517700e-01 6.108720e-01 -3.193060e-01 -Si 9.502040e+00 9.449790e+00 6.789100e+00 -1.350730e-01 9.184480e-01 -8.851170e-02 -Si 4.105620e+00 1.374220e+00 9.454750e+00 -5.783430e-01 -8.639690e-02 1.004880e+00 -Si 6.760450e+00 4.059840e+00 9.535620e+00 2.126360e-01 1.617850e-01 -7.937470e-03 -Si 9.503170e+00 6.821130e+00 9.496890e+00 -2.253350e-01 -1.808140e-01 3.597940e-01 -Si 1.354070e+00 9.529100e+00 4.058050e+00 -1.619460e-01 -2.997140e-01 2.874030e-01 -Si 1.337880e+00 6.780090e+00 6.800280e+00 3.781150e-01 -4.677110e-02 -1.104930e-01 -Si 4.036920e+00 9.558280e+00 6.781420e+00 3.880330e-01 -8.437350e-01 5.940060e-02 -Si 1.340850e+00 4.082940e+00 9.523010e+00 1.928140e-01 4.770270e-02 -4.941060e-01 -Si 4.085700e+00 6.796350e+00 9.484770e+00 -4.774860e-01 3.153950e-01 6.560790e-01 -Si 6.787030e+00 9.502480e+00 9.511780e+00 2.262020e-02 9.936770e-02 -3.882110e-01 -Si 1.337700e+00 9.515110e+00 9.515260e+00 3.248510e-01 -2.497190e-01 -1.855280e-01 -Si 5.445170e+00 1.330140e-02 -1.172170e-02 -2.582310e-01 -1.722850e-01 -6.631810e-02 -Si 8.125960e+00 2.720520e+00 2.622850e-02 4.347860e-02 -2.292840e-01 -2.371480e-01 -Si 8.162160e+00 -2.287780e-02 2.696790e+00 1.140610e-01 2.027440e-01 7.281650e-03 -Si 5.350130e-03 1.593200e-02 -3.410540e-02 -3.111030e-02 7.210560e-03 6.593570e-01 -Si 2.701340e+00 2.720910e+00 -2.767440e-02 7.015580e-02 -5.173390e-01 1.730270e-01 -Si 5.383840e+00 5.404230e+00 1.402720e-02 4.540080e-01 2.945810e-01 -1.227430e-01 -Si 8.152080e+00 8.183100e+00 1.337360e-03 9.494770e-02 -5.065640e-01 -9.550040e-02 -Si 2.762400e+00 -3.152610e-02 2.733790e+00 -3.490230e-01 4.559860e-01 -3.278610e-01 -Si 5.431910e+00 2.691400e+00 2.703690e+00 -2.051820e-01 1.570920e-01 2.822120e-01 -Si 8.146330e+00 5.431270e+00 2.729250e+00 -5.697330e-03 8.836810e-02 -7.752110e-02 -Si 5.436950e+00 2.203410e-02 5.438680e+00 6.310470e-02 -2.422960e-01 7.408700e-02 -Si 8.189900e+00 2.726640e+00 5.451720e+00 -3.780920e-01 -2.752530e-02 -1.701490e-02 -Si 8.149850e+00 -1.044640e-02 8.141170e+00 -1.605670e-01 3.535320e-02 1.764270e-02 -Si -5.131890e-02 5.429860e+00 -4.571890e-03 2.553450e-01 9.124980e-02 1.408370e-01 -Si 2.667510e+00 8.140230e+00 6.585940e-02 4.580630e-01 -1.848230e-01 -1.229630e+00 -Si 9.317410e-03 2.730800e+00 2.710650e+00 -9.609990e-02 -8.266980e-03 -3.462330e-01 -Si 2.739210e+00 5.459200e+00 2.708430e+00 -5.524030e-01 -4.001670e-01 -3.419260e-02 -Si 5.396830e+00 8.085930e+00 2.696210e+00 4.774080e-01 4.577570e-01 9.740000e-02 -Si -1.738360e-02 5.954730e-03 5.443010e+00 4.288770e-01 -1.452060e-01 -1.816950e-01 -Si 2.735440e+00 2.758600e+00 5.417970e+00 3.150960e-01 -2.389690e-01 -2.175620e-01 -Si 5.425990e+00 5.438240e+00 5.410630e+00 6.261040e-01 -2.510070e-01 1.425620e-01 -Si 8.121320e+00 8.163280e+00 5.419710e+00 6.586320e-02 -6.076050e-01 -9.698860e-02 -Si 2.708080e+00 2.975710e-02 8.166880e+00 7.294850e-02 -2.474990e-01 -2.979730e-01 -Si 5.430900e+00 2.721720e+00 8.164790e+00 1.565070e-01 4.044100e-01 -4.343300e-01 -Si 8.152470e+00 5.426540e+00 8.202570e+00 -1.970040e-01 -2.789650e-02 -1.752740e-01 -Si 9.604370e-03 8.142380e+00 2.725030e+00 -2.668920e-01 5.142180e-03 8.369550e-02 -Si 1.180040e-02 5.417150e+00 5.428550e+00 1.173570e-02 5.614430e-02 6.182470e-02 -Si 2.669200e+00 8.155530e+00 5.427060e+00 3.320100e-01 1.667300e-01 2.852690e-01 -Si 3.266550e-02 2.684180e+00 8.144010e+00 -2.390710e-01 4.215500e-01 -1.161460e-02 -Si 2.748970e+00 5.430170e+00 8.143230e+00 -5.068150e-01 -6.321750e-02 -1.426430e-02 -Si 5.449770e+00 8.140340e+00 8.108320e+00 -3.139130e-01 3.227660e-01 1.857450e-01 -Si -7.300930e-03 8.136470e+00 8.142470e+00 2.274010e-01 1.042760e-01 1.822950e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969293e+02 stress="1.905451e+01 6.548030e+01 3.298549e+01 -8.922447e+02 1.244486e+03 2.583936e+03" pbc="T T T" -Si 6.815520e+00 1.346930e+00 1.362700e+00 -4.351500e-01 8.961850e-02 4.179150e-02 -Si 9.476570e+00 4.085850e+00 1.385480e+00 -4.827440e-02 -1.095040e-02 -3.692720e-01 -Si 9.536490e+00 1.354760e+00 4.038480e+00 -5.310530e-01 2.250770e-01 6.981660e-01 -Si 1.366930e+00 1.351350e+00 1.372980e+00 -1.698720e-02 8.109810e-04 -2.851170e-01 -Si 4.020020e+00 4.049870e+00 1.347590e+00 5.315070e-01 7.415750e-03 8.960900e-02 -Si 6.807370e+00 6.770310e+00 1.333460e+00 -3.480420e-01 -1.613700e-01 1.260860e-01 -Si 9.544090e+00 9.506070e+00 1.318060e+00 -2.232430e-01 -4.253830e-02 6.116350e-01 -Si 4.082160e+00 1.336930e+00 4.106660e+00 -1.371650e-02 4.956370e-01 -4.811930e-01 -Si 6.804450e+00 4.063730e+00 4.079930e+00 -2.447830e-01 -1.495510e-01 -9.915420e-03 -Si 9.507970e+00 6.786270e+00 4.088040e+00 -1.160630e-01 7.286570e-02 1.947670e-02 -Si 6.751940e+00 1.380190e+00 6.802050e+00 9.653410e-01 -1.389860e-01 7.581900e-02 -Si 9.528420e+00 4.098880e+00 6.818000e+00 -2.292530e-02 -4.490340e-01 1.331230e-01 -Si 9.497230e+00 1.367290e+00 9.512120e+00 -2.957680e-01 1.088240e-01 -1.705840e-01 -Si 1.324280e+00 6.754670e+00 1.392350e+00 2.855230e-01 2.552240e-01 -4.710760e-01 -Si 4.101200e+00 9.496400e+00 1.356320e+00 -1.181740e-01 -2.059240e-01 -1.130660e-01 -Si 1.385370e+00 4.087340e+00 4.017830e+00 -2.654570e-01 1.358350e-01 5.646410e-01 -Si 4.048830e+00 6.778210e+00 4.096390e+00 1.511150e-01 3.338570e-01 -8.801140e-02 -Si 6.737190e+00 9.519350e+00 4.015960e+00 5.655920e-01 -4.034390e-01 6.154920e-01 -Si 1.408870e+00 1.341940e+00 6.756690e+00 -6.406580e-01 5.896900e-01 2.203560e-01 -Si 4.123910e+00 4.080970e+00 6.787770e+00 -5.399390e-01 2.046140e-01 -1.280380e-01 -Si 6.814410e+00 6.743410e+00 6.781890e+00 -1.237290e-01 4.839440e-01 1.277070e-01 -Si 9.508710e+00 9.446270e+00 6.788130e+00 -2.819510e-01 8.143160e-01 1.024530e-01 -Si 4.099020e+00 1.362580e+00 9.476330e+00 -4.195640e-01 2.978720e-01 5.698400e-01 -Si 6.767470e+00 4.056750e+00 9.521780e+00 3.932330e-02 3.648260e-01 1.932970e-01 -Si 9.502760e+00 6.823350e+00 9.485860e+00 -1.058600e-01 -3.070780e-01 6.312060e-01 -Si 1.341280e+00 9.537950e+00 4.057720e+00 1.028170e-01 -4.455960e-01 3.189180e-01 -Si 1.337550e+00 6.779590e+00 6.801520e+00 3.881670e-01 -1.070200e-01 -7.136450e-02 -Si 4.029670e+00 9.555470e+00 6.775030e+00 5.163260e-01 -6.525390e-01 3.417200e-01 -Si 1.343790e+00 4.086040e+00 9.511940e+00 -4.169170e-02 -5.144040e-02 -3.626600e-01 -Si 4.080620e+00 6.810280e+00 9.503010e+00 -2.145760e-01 -1.151840e-01 2.910250e-02 -Si 6.783360e+00 9.507880e+00 9.513250e+00 9.271960e-02 -1.112440e-01 -2.832200e-01 -Si 1.342180e+00 9.490280e+00 9.519060e+00 3.204540e-01 2.440580e-01 -6.171760e-02 -Si 5.444170e+00 2.019060e-02 -1.125270e-02 -3.602540e-02 -2.524970e-01 1.685310e-01 -Si 8.114140e+00 2.737910e+00 3.504210e-02 5.595360e-01 -3.502270e-01 -3.972620e-01 -Si 8.173600e+00 -9.000240e-03 2.700760e+00 -4.391580e-02 -1.137970e-01 -1.735230e-01 -Si -4.290330e-03 1.544880e-02 -3.218510e-02 3.001650e-01 -1.822500e-02 4.925130e-01 -Si 2.691210e+00 2.716100e+00 -4.216270e-02 1.821900e-01 -3.520720e-01 4.582660e-01 -Si 5.381310e+00 5.398890e+00 5.653150e-03 5.502290e-01 3.635190e-01 -7.342450e-02 -Si 8.161710e+00 8.173150e+00 -1.214540e-03 -1.730800e-01 -3.068030e-01 -1.487950e-01 -Si 2.767330e+00 -3.463340e-02 2.723030e+00 -5.609830e-01 6.146320e-01 -5.337370e-02 -Si 5.419930e+00 2.695210e+00 2.704960e+00 1.101870e-01 1.035760e-01 2.482660e-01 -Si 8.141280e+00 5.426480e+00 2.734310e+00 4.915910e-02 2.298910e-01 -6.359540e-02 -Si 5.441950e+00 2.201040e-02 5.440300e+00 -3.166240e-01 -2.822600e-01 -1.252050e-01 -Si 8.191310e+00 2.722960e+00 5.461490e+00 -4.079350e-01 -2.045800e-01 -3.498170e-01 -Si 8.142660e+00 -2.241530e-02 8.146400e+00 4.284780e-03 3.217340e-01 -1.308930e-01 -Si -5.114820e-02 5.429320e+00 1.592060e-03 3.615710e-01 1.262010e-01 5.734760e-02 -Si 2.690590e+00 8.134690e+00 5.274310e-02 1.563560e-01 1.413130e-02 -5.573790e-01 -Si -2.042060e-02 2.746390e+00 2.702600e+00 6.340380e-01 -4.041930e-01 -1.028460e-01 -Si 2.747890e+00 5.462350e+00 2.704650e+00 -5.746130e-01 -5.660990e-01 4.582070e-02 -Si 5.405060e+00 8.077400e+00 2.700710e+00 2.906180e-01 6.303860e-01 -2.069460e-02 -Si -2.570240e-02 6.977720e-03 5.449990e+00 4.592860e-01 -2.397420e-01 -3.277000e-01 -Si 2.733890e+00 2.765960e+00 5.413780e+00 1.509650e-01 -5.715870e-01 5.635520e-02 -Si 5.439370e+00 5.448710e+00 5.414360e+00 1.619850e-01 -4.879190e-01 1.663100e-01 -Si 8.112570e+00 8.155910e+00 5.427840e+00 1.207750e-01 -2.082470e-01 -4.355690e-01 -Si 2.700120e+00 4.259250e-02 8.180850e+00 1.827080e-01 -7.872870e-01 -3.446070e-01 -Si 5.425440e+00 2.738050e+00 8.163440e+00 2.006100e-01 -2.494110e-01 -2.912680e-01 -Si 8.153660e+00 5.429760e+00 8.205600e+00 -9.410930e-02 -1.369880e-01 -6.345420e-01 -Si 1.818290e-02 8.134410e+00 2.723250e+00 -4.669610e-01 2.815390e-01 -4.975420e-02 -Si 1.470410e-02 5.408870e+00 5.432350e+00 2.315700e-02 2.887480e-01 -2.091660e-01 -Si 2.672070e+00 8.154260e+00 5.432030e+00 1.577490e-01 1.732670e-01 1.686340e-02 -Si 2.911780e-02 2.684330e+00 8.138140e+00 -1.060310e-01 3.621740e-01 -7.630610e-03 -Si 2.741590e+00 5.419890e+00 8.140570e+00 -2.732290e-01 2.730090e-01 1.264770e-01 -Si 5.460440e+00 8.141240e+00 8.104520e+00 -5.951070e-01 3.496710e-01 2.245880e-01 -Si 2.683760e-03 8.135440e+00 8.157480e+00 8.176280e-02 2.686450e-02 -1.794970e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967110e+02 stress="-2.003472e+02 -7.792630e+01 -1.708846e+02 -8.759149e+02 1.381921e+03 2.833010e+03" pbc="T T T" -Si 6.838000e+00 1.351570e+00 1.359470e+00 -9.021210e-01 1.668340e-01 1.818780e-01 -Si 9.490830e+00 4.086100e+00 1.403210e+00 -5.077020e-01 1.980300e-01 -7.415750e-01 -Si 9.534950e+00 1.347860e+00 4.034490e+00 -5.081660e-01 4.736760e-01 8.552950e-01 -Si 1.367480e+00 1.353940e+00 1.367690e+00 -2.470190e-01 6.317030e-02 -2.001220e-01 -Si 4.023240e+00 4.054380e+00 1.344210e+00 3.894460e-01 -1.301240e-01 -4.643230e-02 -Si 6.797370e+00 6.768420e+00 1.334270e+00 -1.103230e-01 -2.405430e-01 5.149730e-02 -Si 9.537160e+00 9.516570e+00 1.307350e+00 -9.207240e-02 -3.259020e-01 8.728510e-01 -Si 4.072590e+00 1.344700e+00 4.102840e+00 1.030870e-01 2.969060e-01 -4.145620e-01 -Si 6.799460e+00 4.067380e+00 4.094230e+00 -1.586740e-01 -2.852180e-01 -1.769390e-01 -Si 9.501900e+00 6.798840e+00 4.085740e+00 -6.218140e-03 -2.403980e-01 1.069420e-01 -Si 6.748100e+00 1.367630e+00 6.787860e+00 9.547630e-01 6.699630e-02 4.692270e-01 -Si 9.539400e+00 4.082310e+00 6.798400e+00 -2.921940e-01 -1.363030e-01 4.828380e-01 -Si 9.502370e+00 1.376460e+00 9.511960e+00 -5.511800e-01 3.523070e-02 -1.211320e-01 -Si 1.343390e+00 6.747620e+00 1.400020e+00 1.789870e-01 4.460820e-01 -7.653260e-01 -Si 4.110400e+00 9.506940e+00 1.371360e+00 -1.271090e-01 -4.585220e-01 -4.300280e-01 -Si 1.389780e+00 4.088620e+00 4.014990e+00 -4.159300e-01 1.009690e-01 4.785210e-01 -Si 4.049850e+00 6.778730e+00 4.084760e+00 2.366070e-01 2.966140e-01 1.726940e-01 -Si 6.727050e+00 9.526440e+00 4.008950e+00 9.128350e-01 -4.681230e-01 7.446080e-01 -Si 1.393640e+00 1.320670e+00 6.769920e+00 -3.781570e-01 1.043200e+00 -4.213320e-02 -Si 4.117640e+00 4.069470e+00 6.802240e+00 -4.237200e-01 5.728280e-01 -4.925530e-01 -Si 6.811070e+00 6.753060e+00 6.766510e+00 -1.216230e-02 3.111780e-01 5.394870e-01 -Si 9.513010e+00 9.449650e+00 6.787990e+00 -3.751030e-01 5.854240e-01 2.349110e-01 -Si 4.088860e+00 1.353430e+00 9.502720e+00 -1.877330e-01 5.775350e-01 2.002060e-02 -Si 6.774850e+00 4.056740e+00 9.509550e+00 -1.016410e-01 4.905660e-01 3.135300e-01 -Si 9.501460e+00 6.822940e+00 9.480160e+00 3.991750e-02 -4.162000e-01 7.569020e-01 -Si 1.329370e+00 9.543030e+00 4.060070e+00 3.649080e-01 -5.228060e-01 2.701180e-01 -Si 1.340500e+00 6.778210e+00 6.802150e+00 3.356650e-01 -1.189770e-01 -4.633850e-02 -Si 4.026780e+00 9.547110e+00 6.771510e+00 5.549950e-01 -3.741800e-01 5.381940e-01 -Si 1.346390e+00 4.088700e+00 9.497810e+00 -2.414070e-01 -1.504930e-01 -1.409370e-01 -Si 4.073720e+00 6.823240e+00 9.521490e+00 8.137990e-02 -5.255580e-01 -6.040570e-01 -Si 6.780460e+00 9.512350e+00 9.512300e+00 1.426730e-01 -2.898500e-01 -1.495910e-01 -Si 1.349380e+00 9.467490e+00 9.522330e+00 2.559460e-01 6.779150e-01 6.086770e-02 -Si 5.442850e+00 2.493400e-02 -9.361190e-03 1.661550e-01 -3.012010e-01 3.686110e-01 -Si 8.107030e+00 2.752340e+00 4.049040e-02 9.429080e-01 -4.093820e-01 -4.926990e-01 -Si 8.184640e+00 3.931690e-03 2.703300e+00 -2.397920e-01 -3.861610e-01 -2.557170e-01 -Si -1.141300e-02 1.480410e-02 -2.609630e-02 5.477080e-01 -5.068170e-02 2.397500e-01 -Si 2.682610e+00 2.708350e+00 -5.274970e-02 2.600480e-01 -7.444690e-02 6.948350e-01 -Si 5.383430e+00 5.396640e+00 -3.336290e-03 5.377510e-01 3.926320e-01 -3.297350e-03 -Si 8.169860e+00 8.160580e+00 -4.993250e-03 -4.405710e-01 -7.377480e-02 -1.312860e-01 -Si 2.767480e+00 -3.254610e-02 2.711820e+00 -7.049610e-01 6.558810e-01 2.159700e-01 -Si 5.408890e+00 2.699920e+00 2.708320e+00 4.194660e-01 5.565780e-02 1.601050e-01 -Si 8.136630e+00 5.423610e+00 2.738830e+00 7.411710e-02 3.078260e-01 -4.095050e-02 -Si 5.444300e+00 1.959910e-02 5.440860e+00 -6.088840e-01 -2.712020e-01 -2.916640e-01 -Si 8.189250e+00 2.717570e+00 5.468310e+00 -3.919870e-01 -3.069680e-01 -6.153130e-01 -Si 8.135500e+00 -3.164860e-02 8.150560e+00 1.743460e-01 5.693520e-01 -2.224510e-01 -Si -4.788720e-02 5.429840e+00 8.237570e-03 4.465900e-01 1.198140e-01 -4.136620e-02 -Si 2.715010e+00 8.129270e+00 3.487250e-02 -1.422780e-01 2.111330e-01 1.614070e-01 -Si -4.481920e-02 2.758560e+00 2.693700e+00 1.216880e+00 -7.232920e-01 1.808540e-01 -Si 2.751700e+00 5.460720e+00 2.701260e+00 -5.007450e-01 -6.297190e-01 1.255390e-01 -Si 5.415770e+00 8.074230e+00 2.705060e+00 7.846360e-02 7.227120e-01 -1.107680e-01 -Si -3.013680e-02 5.985720e-03 5.454210e+00 4.057480e-01 -2.726720e-01 -4.077730e-01 -Si 2.733580e+00 2.768480e+00 5.410070e+00 -8.007670e-02 -8.092630e-01 3.258440e-01 -Si 5.454100e+00 5.455080e+00 5.419510e+00 -3.493040e-01 -6.133860e-01 1.732300e-01 -Si 8.104880e+00 8.146780e+00 5.432320e+00 2.019540e-01 2.287040e-01 -6.406980e-01 -Si 2.693720e+00 4.878610e-02 8.191880e+00 2.777780e-01 -1.160330e+00 -3.653710e-01 -Si 5.421660e+00 2.752270e+00 8.159640e+00 2.070140e-01 -8.517580e-01 -8.989550e-02 -Si 8.154060e+00 5.431830e+00 8.203250e+00 2.676900e-02 -2.110240e-01 -9.899980e-01 -Si 2.281650e-02 8.128810e+00 2.721060e+00 -5.754950e-01 4.903960e-01 -1.653680e-01 -Si 1.777640e-02 5.403050e+00 5.434400e+00 -7.281010e-03 4.811280e-01 -4.080570e-01 -Si 2.676320e+00 8.154430e+00 5.437170e+00 1.474660e-02 1.313130e-01 -2.264260e-01 -Si 2.464020e-02 2.687560e+00 8.132230e+00 3.878290e-04 2.596170e-01 2.956940e-02 -Si 2.731890e+00 5.411920e+00 8.138990e+00 -2.403770e-03 5.603760e-01 2.544920e-01 -Si 5.466080e+00 8.145080e+00 8.102650e+00 -7.735770e-01 2.763520e-01 2.837290e-01 -Si 1.334920e-02 8.134640e+00 8.170980e+00 -9.405110e-02 -3.758930e-02 -4.934930e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965314e+02 stress="-5.259876e+02 -3.926372e+02 -5.432356e+02 -5.758637e+02 1.141437e+03 2.202395e+03" pbc="T T T" -Si 6.852870e+00 1.357630e+00 1.357770e+00 -1.173210e+00 2.119940e-01 2.751970e-01 -Si 9.500870e+00 4.088000e+00 1.414670e+00 -7.642920e-01 3.343010e-01 -9.607060e-01 -Si 9.529130e+00 1.344920e+00 4.037720e+00 -3.743190e-01 5.805140e-01 8.232310e-01 -Si 1.365960e+00 1.357040e+00 1.360710e+00 -3.957950e-01 1.005430e-01 -8.858600e-02 -Si 4.029800e+00 4.057800e+00 1.340450e+00 2.450900e-01 -2.282660e-01 -1.451770e-01 -Si 6.786420e+00 6.764540e+00 1.335520e+00 1.398010e-01 -2.181160e-01 -2.492840e-03 -Si 9.529440e+00 9.524330e+00 1.304000e+00 1.922730e-02 -5.355520e-01 9.345720e-01 -Si 4.063890e+00 1.355000e+00 4.095500e+00 1.923560e-01 6.089180e-02 -3.021240e-01 -Si 6.793130e+00 4.068640e+00 4.107010e+00 -3.889400e-02 -3.514980e-01 -3.299300e-01 -Si 9.495780e+00 6.809400e+00 4.084320e+00 1.069900e-01 -4.782970e-01 1.276910e-01 -Si 6.752330e+00 1.355590e+00 6.777580e+00 7.555530e-01 2.062460e-01 7.012290e-01 -Si 9.547910e+00 4.064570e+00 6.782820e+00 -5.055430e-01 1.738260e-01 6.408160e-01 -Si 9.502910e+00 1.385880e+00 9.510760e+00 -6.103520e-01 -9.026050e-02 -7.592020e-02 -Si 1.364010e+00 6.744360e+00 1.401230e+00 2.610880e-02 5.910460e-01 -8.988830e-01 -Si 4.118490e+00 9.513650e+00 1.382790e+00 -1.751820e-01 -5.767200e-01 -6.298160e-01 -Si 1.390680e+00 4.090720e+00 4.016260e+00 -4.857290e-01 -1.567640e-02 3.822870e-01 -Si 4.052880e+00 6.781740e+00 4.074580e+00 2.815080e-01 1.902800e-01 3.702950e-01 -Si 6.724620e+00 9.529580e+00 4.008240e+00 1.094160e+00 -4.377000e-01 7.389330e-01 -Si 1.375190e+00 1.308160e+00 6.782830e+00 -6.358130e-02 1.238390e+00 -2.509580e-01 -Si 4.107750e+00 4.062770e+00 6.812570e+00 -2.785990e-01 7.681880e-01 -7.231700e-01 -Si 6.807580e+00 6.765390e+00 6.755670e+00 4.540690e-02 1.368840e-01 8.137550e-01 -Si 9.514120e+00 9.458020e+00 6.789800e+00 -4.038160e-01 2.941770e-01 2.705990e-01 -Si 4.077100e+00 1.349100e+00 9.529300e+00 6.038600e-02 6.655890e-01 -5.069100e-01 -Si 6.781410e+00 4.060860e+00 9.499940e+00 -1.705390e-01 4.945600e-01 3.327500e-01 -Si 9.500490e+00 6.818990e+00 9.480820e+00 1.698540e-01 -4.845810e-01 7.024500e-01 -Si 1.320550e+00 9.543670e+00 4.064690e+00 5.617430e-01 -5.194290e-01 1.471590e-01 -Si 1.346310e+00 6.775840e+00 6.802350e+00 2.356670e-01 -7.969680e-02 -5.474120e-02 -Si 4.028590e+00 9.535550e+00 6.772510e+00 4.887250e-01 -8.713940e-02 5.875130e-01 -Si 1.346990e+00 4.090080e+00 9.482510e+00 -3.487520e-01 -2.215450e-01 1.334490e-01 -Si 4.067490e+00 6.831770e+00 9.534890e+00 3.361110e-01 -8.110610e-01 -1.077720e+00 -Si 6.778770e+00 9.514380e+00 9.510070e+00 1.611440e-01 -3.827980e-01 -2.638280e-02 -Si 1.358740e+00 9.450430e+00 9.526100e+00 1.394660e-01 9.567530e-01 1.530840e-01 -Si 5.442910e+00 2.712400e-02 -4.378190e-03 3.009160e-01 -3.033200e-01 4.652450e-01 -Si 8.107840e+00 2.763290e+00 4.175800e-02 1.076260e+00 -4.040580e-01 -5.169810e-01 -Si 8.193620e+00 1.362750e-02 2.703730e+00 -4.396380e-01 -5.464750e-01 -2.260270e-01 -Si -1.394660e-02 1.372980e-02 -1.796360e-02 6.352650e-01 -7.527270e-02 -3.427460e-02 -Si 2.676210e+00 2.699990e+00 -5.744680e-02 2.835330e-01 2.474330e-01 8.226860e-01 -Si 5.390090e+00 5.397740e+00 -1.234780e-02 4.194790e-01 3.770760e-01 7.528940e-02 -Si 8.174270e+00 8.147370e+00 -9.844040e-03 -6.362440e-01 1.369080e-01 -3.701880e-02 -Si 2.761660e+00 -2.491930e-02 2.702410e+00 -7.428790e-01 5.663920e-01 4.123660e-01 -Si 5.401390e+00 2.705110e+00 2.713030e+00 6.415330e-01 2.574610e-02 4.169640e-02 -Si 8.132590e+00 5.423340e+00 2.743000e+00 6.307910e-02 3.083440e-01 -1.705630e-02 -Si 5.441540e+00 1.489990e-02 5.438980e+00 -7.334970e-01 -2.028350e-01 -3.743830e-01 -Si 8.183840e+00 2.709630e+00 5.469950e+00 -3.451370e-01 -2.922210e-01 -7.263570e-01 -Si 8.129820e+00 -3.606600e-02 8.152870e+00 3.109740e-01 7.137110e-01 -2.280510e-01 -Si -4.082680e-02 5.431360e+00 1.452890e-02 4.809680e-01 7.735110e-02 -1.385490e-01 -Si 2.738250e+00 8.125630e+00 1.828000e-02 -3.731070e-01 3.552060e-01 7.303560e-01 -Si -5.896640e-02 2.764630e+00 2.686330e+00 1.520930e+00 -8.923560e-01 4.343210e-01 -Si 2.751260e+00 5.453770e+00 2.698940e+00 -3.510780e-01 -5.695270e-01 1.796360e-01 -Si 5.427170e+00 8.077200e+00 2.708480e+00 -9.900680e-02 7.197730e-01 -1.585370e-01 -Si -3.112820e-02 2.706850e-03 5.454990e+00 2.935180e-01 -2.291510e-01 -4.073640e-01 -Si 2.732590e+00 2.764180e+00 5.409090e+00 -3.080540e-01 -8.722340e-01 5.082470e-01 -Si 5.465900e+00 5.456280e+00 5.426130e+00 -7.755840e-01 -6.002040e-01 1.506570e-01 -Si 8.098950e+00 8.139560e+00 5.431440e+00 3.147360e-01 5.819590e-01 -6.484160e-01 -Si 2.689680e+00 4.521770e-02 8.199770e+00 3.472820e-01 -1.250230e+00 -3.767030e-01 -Si 5.419650e+00 2.759330e+00 8.155050e+00 1.844450e-01 -1.237100e+00 1.094400e-01 -Si 8.154670e+00 5.432120e+00 8.192550e+00 1.355960e-01 -2.281900e-01 -1.122490e+00 -Si 2.259770e-02 8.127330e+00 2.717490e+00 -5.581220e-01 5.657720e-01 -2.228690e-01 -Si 2.075960e-02 5.401290e+00 5.433050e+00 -7.453020e-02 5.848800e-01 -4.742310e-01 -Si 2.680750e+00 8.155710e+00 5.440440e+00 -5.658390e-02 5.523700e-02 -3.718990e-01 -Si 2.011550e-02 2.693010e+00 8.126610e+00 3.713140e-02 1.341280e-01 1.012670e-01 -Si 2.722140e+00 5.408660e+00 8.139560e+00 2.374570e-01 7.203740e-01 3.245940e-01 -Si 5.465180e+00 8.151230e+00 8.103230e+00 -7.978590e-01 1.200690e-01 3.467870e-01 -Si 2.321220e-02 8.133540e+00 8.180330e+00 -2.624750e-01 -7.302760e-02 -6.828780e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965983e+02 stress="-6.949778e+02 -6.013631e+02 -7.769634e+02 -9.851941e+01 5.488288e+02 9.027150e+02" pbc="T T T" -Si 6.857850e+00 1.365480e+00 1.358380e+00 -1.186730e+00 2.136570e-01 3.005630e-01 -Si 9.504530e+00 4.092690e+00 1.418030e+00 -7.564550e-01 3.646310e-01 -9.771770e-01 -Si 9.520150e+00 1.346850e+00 4.047880e+00 -1.547040e-01 5.135030e-01 6.052810e-01 -Si 1.361130e+00 1.360980e+00 1.352970e+00 -4.248520e-01 9.273540e-02 2.618450e-02 -Si 4.038500e+00 4.059300e+00 1.335500e+00 1.372040e-01 -2.629540e-01 -1.696150e-01 -Si 6.776650e+00 6.758860e+00 1.336790e+00 3.471960e-01 -9.575160e-02 -1.726960e-02 -Si 9.521840e+00 9.527570e+00 1.308520e+00 8.474960e-02 -6.277370e-01 7.752880e-01 -Si 4.056800e+00 1.365830e+00 4.085580e+00 2.325130e-01 -1.559810e-01 -1.641620e-01 -Si 6.786460e+00 4.066940e+00 4.116990e+00 7.998480e-02 -3.262850e-01 -4.442800e-01 -Si 9.490570e+00 6.815950e+00 4.083940e+00 2.013730e-01 -5.769710e-01 7.294430e-02 -Si 6.762940e+00 1.345260e+00 6.773170e+00 4.087490e-01 2.570190e-01 7.165170e-01 -Si 9.552150e+00 4.048270e+00 6.772570e+00 -6.138020e-01 4.212010e-01 5.665070e-01 -Si 9.498370e+00 1.394510e+00 9.508900e+00 -4.502940e-01 -2.493530e-01 -4.345230e-02 -Si 1.384820e+00 6.746120e+00 1.394870e+00 -1.697070e-01 6.529330e-01 -8.222340e-01 -Si 4.125040e+00 9.515530e+00 1.388940e+00 -2.641410e-01 -5.233400e-01 -6.564610e-01 -Si 1.387480e+00 4.092640e+00 4.020820e+00 -4.556350e-01 -1.847260e-01 3.100860e-01 -Si 4.058280e+00 6.786360e+00 4.067500e+00 2.674810e-01 4.170050e-02 4.681100e-01 -Si 6.731430e+00 9.529020e+00 4.013780e+00 1.049910e+00 -3.248930e-01 6.018110e-01 -Si 1.356200e+00 1.306060e+00 6.793660e+00 2.419940e-01 1.115190e+00 -3.551120e-01 -Si 4.095470e+00 4.062500e+00 6.816840e+00 -1.413070e-01 7.258390e-01 -7.614770e-01 -Si 6.804440e+00 6.778910e+00 6.751670e+00 3.181180e-02 -3.642780e-03 8.862030e-01 -Si 9.511820e+00 9.468930e+00 6.793860e+00 -3.629390e-01 1.095850e-02 2.041490e-01 -Si 4.065840e+00 1.350330e+00 9.551630e+00 2.683620e-01 5.288220e-01 -8.889890e-01 -Si 6.786570e+00 4.069130e+00 9.493110e+00 -1.545080e-01 3.654670e-01 2.561070e-01 -Si 9.500950e+00 6.810920e+00 9.487390e+00 2.478190e-01 -4.894680e-01 4.780430e-01 -Si 1.316470e+00 9.539900e+00 4.070540e+00 6.440070e-01 -4.378280e-01 -2.514800e-02 -Si 1.354120e+00 6.772820e+00 6.802050e+00 1.084340e-01 2.211680e-03 -9.938700e-02 -Si 4.034520e+00 9.523200e+00 6.778440e+00 3.304230e-01 1.408580e-01 4.696300e-01 -Si 1.344690e+00 4.089600e+00 9.468360e+00 -3.307790e-01 -2.447830e-01 4.104030e-01 -Si 4.064080e+00 6.833480e+00 9.539250e+00 4.952580e-01 -9.053600e-01 -1.265880e+00 -Si 6.778440e+00 9.513220e+00 9.507570e+00 1.442340e-01 -3.608280e-01 6.067790e-02 -Si 1.369270e+00 9.441420e+00 9.531150e+00 -8.698010e-03 1.027700e+00 1.898140e-01 -Si 5.445480e+00 2.674360e-02 4.497310e-03 3.385140e-01 -2.570660e-01 4.183160e-01 -Si 8.117680e+00 2.770820e+00 3.863160e-02 9.154420e-01 -3.503590e-01 -4.763010e-01 -Si 8.198850e+00 1.873830e-02 2.702280e+00 -5.971150e-01 -5.561290e-01 -1.053290e-01 -Si -1.116240e-02 1.202330e-02 -1.009280e-02 5.306000e-01 -7.993610e-02 -2.632980e-01 -Si 2.672210e+00 2.693730e+00 -5.518470e-02 2.482010e-01 5.329540e-01 8.021350e-01 -Si 5.400290e+00 5.402040e+00 -2.072060e-02 2.272380e-01 3.152500e-01 1.427420e-01 -Si 8.173320e+00 8.135290e+00 -1.497380e-02 -7.014610e-01 2.839170e-01 1.111260e-01 -Si 2.749550e+00 -1.251220e-02 2.696450e+00 -6.516990e-01 3.594600e-01 4.875340e-01 -Si 5.399300e+00 2.710550e+00 2.718110e+00 7.167500e-01 1.961160e-02 -7.672260e-02 -Si 8.129070e+00 5.425660e+00 2.747020e+00 2.519790e-02 2.360120e-01 -3.677150e-03 -Si 5.432630e+00 8.490690e-03 5.433960e+00 -6.473420e-01 -9.018990e-02 -3.447700e-01 -Si 8.175490e+00 2.699270e+00 5.465500e+00 -2.762670e-01 -1.596790e-01 -6.421930e-01 -Si 8.126760e+00 -3.445830e-02 8.153280e+00 3.834020e-01 7.121440e-01 -1.490810e-01 -Si -2.968690e-02 5.433520e+00 1.964360e-02 4.438110e-01 1.413390e-02 -2.171000e-01 -Si 2.758370e+00 8.124980e+00 7.749760e-03 -4.976140e-01 4.123920e-01 1.006850e+00 -Si -6.030000e-02 2.763170e+00 2.682630e+00 1.477340e+00 -8.714230e-01 5.967300e-01 -Si 2.747850e+00 5.442010e+00 2.698120e+00 -1.570990e-01 -3.904880e-01 1.914760e-01 -Si 5.437780e+00 8.086280e+00 2.710570e+00 -2.000100e-01 6.214590e-01 -1.600980e-01 -Si -2.961780e-02 -2.489870e-03 5.452330e+00 1.542280e-01 -1.161130e-01 -3.222940e-01 -Si 2.729010e+00 2.752530e+00 5.412380e+00 -4.616290e-01 -7.223590e-01 5.491390e-01 -Si 5.471180e+00 5.452410e+00 5.434020e+00 -1.006940e+00 -4.543140e-01 9.221930e-02 -Si 8.095730e+00 8.137200e+00 5.425130e+00 4.435160e-01 7.584900e-01 -4.513900e-01 -Si 2.688590e+00 3.114260e-02 8.204440e+00 3.730050e-01 -1.018620e+00 -3.817300e-01 -Si 5.419200e+00 2.756010e+00 8.151370e+00 1.438160e-01 -1.294370e+00 2.485620e-01 -Si 8.156430e+00 5.430500e+00 8.172430e+00 2.042090e-01 -1.804610e-01 -9.693180e-01 -Si 1.767980e-02 8.130580e+00 2.712070e+00 -4.093030e-01 4.779480e-01 -2.016820e-01 -Si 2.308990e-02 5.404470e+00 5.427740e+00 -1.594780e-01 5.678130e-01 -3.845870e-01 -Si 2.684750e+00 8.157450e+00 5.440600e+00 -4.066080e-02 -3.722220e-02 -3.834140e-01 -Si 1.584870e-02 2.699600e+00 8.121860e+00 -1.017510e-02 7.581170e-03 1.946020e-01 -Si 2.714370e+00 5.411470e+00 8.142840e+00 3.855310e-01 7.044800e-01 3.022920e-01 -Si 5.457550e+00 8.158390e+00 8.106770e+00 -6.516170e-01 -7.655810e-02 3.873920e-01 -Si 3.085070e-02 8.131840e+00 8.183930e+00 -3.893420e-01 -7.287740e-02 -7.058000e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968799e+02 stress="-6.241474e+02 -5.955248e+02 -7.413035e+02 4.071358e+02 -2.783171e+02 -5.952523e+02" pbc="T T T" -Si 6.852820e+00 1.375120e+00 1.361510e+00 -9.419670e-01 1.686730e-01 2.477500e-01 -Si 9.501880e+00 4.100430e+00 1.413150e+00 -4.940320e-01 2.774040e-01 -7.859070e-01 -Si 9.509870e+00 1.353070e+00 4.063140e+00 9.900840e-02 2.884850e-01 2.419690e-01 -Si 1.352750e+00 1.365680e+00 1.345440e+00 -3.278550e-01 3.730890e-02 1.278410e-01 -Si 4.048410e+00 4.058600e+00 1.329160e+00 8.279810e-02 -2.193800e-01 -1.046570e-01 -Si 6.769800e+00 6.752410e+00 1.337940e+00 4.638490e-01 9.764010e-02 1.401010e-02 -Si 9.514940e+00 9.525510e+00 1.319570e+00 9.433070e-02 -5.851450e-01 4.346430e-01 -Si 4.051670e+00 1.375370e+00 4.074260e+00 2.118900e-01 -3.109310e-01 -1.915760e-02 -Si 6.780460e+00 4.062500e+00 4.123200e+00 1.641130e-01 -2.089990e-01 -4.988930e-01 -Si 9.487060e+00 6.817660e+00 4.084140e+00 2.582000e-01 -5.141120e-01 -4.223610e-02 -Si 6.777000e+00 1.337070e+00 6.774760e+00 -1.522300e-02 2.208050e-01 5.257170e-01 -Si 9.551210e+00 4.035520e+00 6.767050e+00 -6.003990e-01 5.709360e-01 2.927070e-01 -Si 9.490090e+00 1.401000e+00 9.506660e+00 -1.154130e-01 -4.071560e-01 -1.911420e-02 -Si 1.404160e+00 6.753420e+00 1.381600e+00 -3.851100e-01 6.081160e-01 -5.390260e-01 -Si 4.129300e+00 9.513030e+00 1.389580e+00 -3.742630e-01 -3.028060e-01 -5.025040e-01 -Si 1.380430e+00 4.092970e+00 4.028080e+00 -3.268520e-01 -3.549370e-01 2.716040e-01 -Si 4.065930e+00 6.791330e+00 4.064350e+00 1.916960e-01 -1.106270e-01 4.497630e-01 -Si 6.747090e+00 9.525710e+00 4.024430e+00 7.754600e-01 -1.544360e-01 3.670800e-01 -Si 1.339240e+00 1.313340e+00 6.801530e+00 4.846510e-01 7.024170e-01 -3.374860e-01 -Si 4.081950e+00 4.068290e+00 6.814700e+00 -3.234190e-02 4.521590e-01 -5.962570e-01 -Si 6.801530e+00 6.792440e+00 6.755120e+00 -3.947900e-02 -9.379260e-02 7.424110e-01 -Si 9.506450e+00 9.479980e+00 6.799610e+00 -2.536250e-01 -2.008870e-01 6.375890e-02 -Si 4.056820e+00 1.355960e+00 9.566480e+00 3.968480e-01 2.016800e-01 -1.051320e+00 -Si 6.790450e+00 4.080460e+00 9.488440e+00 -6.872130e-02 1.281850e-01 1.084600e-01 -Si 9.503470e+00 6.798700e+00 9.497990e+00 2.520730e-01 -4.138760e-01 1.376080e-01 -Si 1.317820e+00 9.532430e+00 4.076160e+00 5.888550e-01 -2.941200e-01 -2.082970e-01 -Si 1.362850e+00 6.769830e+00 6.800890e+00 -2.625710e-02 1.114620e-01 -1.646530e-01 -Si 4.043260e+00 9.511980e+00 6.788300e+00 1.137410e-01 2.676800e-01 2.149050e-01 -Si 1.339630e+00 4.087050e+00 9.457700e+00 -1.895120e-01 -2.103380e-01 6.359010e-01 -Si 4.064830e+00 6.827560e+00 9.532970e+00 5.293630e-01 -7.869100e-01 -1.116720e+00 -Si 6.779330e+00 9.509030e+00 9.505570e+00 9.812930e-02 -2.279730e-01 1.044800e-01 -Si 1.379730e+00 9.441100e+00 9.537770e+00 -1.601730e-01 8.860580e-01 1.538460e-01 -Si 5.450890e+00 2.418360e-02 1.686350e-02 2.679420e-01 -1.713330e-01 2.296710e-01 -Si 8.135200e+00 2.775350e+00 3.145390e-02 4.967440e-01 -2.733560e-01 -3.799620e-01 -Si 8.199010e+00 1.917870e-02 2.699970e+00 -6.647930e-01 -4.182900e-01 6.438860e-02 -Si -3.944130e-03 9.648350e-03 -4.414450e-03 2.548740e-01 -5.982900e-02 -3.964590e-01 -Si 2.670300e+00 2.691960e+00 -4.614400e-02 1.711920e-01 7.067150e-01 6.275360e-01 -Si 5.412440e+00 5.409010e+00 -2.788790e-02 1.045290e-02 2.077510e-01 1.819750e-01 -Si 8.166450e+00 8.125580e+00 -1.914250e-02 -6.056010e-01 3.453690e-01 2.681020e-01 -Si 2.731940e+00 2.924270e-03 2.694580e+00 -4.313850e-01 7.161520e-02 4.239610e-01 -Si 5.403240e+00 2.716160e+00 2.722540e+00 6.232220e-01 3.118430e-02 -1.696800e-01 -Si 8.125770e+00 5.429970e+00 2.750980e+00 -2.003820e-02 1.097560e-01 -1.222040e-02 -Si 5.418300e+00 1.317980e-03 5.426060e+00 -3.593090e-01 3.793040e-02 -2.048910e-01 -Si 8.164780e+00 2.687590e+00 5.455650e+00 -1.875950e-01 5.466070e-02 -3.836920e-01 -Si 8.126930e+00 -2.684450e-02 8.152440e+00 3.744880e-01 5.570560e-01 -1.445840e-02 -Si -1.478990e-02 5.435810e+00 2.291580e-02 3.307040e-01 -4.911090e-02 -2.649800e-01 -Si 2.774300e+00 8.127800e+00 5.617490e-03 -5.098580e-01 3.676450e-01 9.366070e-01 -Si -4.919120e-02 2.754360e+00 2.683950e+00 1.091090e+00 -6.581850e-01 6.279100e-01 -Si 2.743080e+00 5.426960e+00 2.698920e+00 4.172960e-02 -1.251440e-01 1.592680e-01 -Si 5.446730e+00 8.100630e+00 2.711320e+00 -2.116340e-01 4.351330e-01 -1.182060e-01 -Si -2.677900e-02 -8.656830e-03 5.446950e+00 2.037950e-02 3.401740e-02 -1.619830e-01 -Si 2.721550e+00 2.734830e+00 5.420270e+00 -4.902170e-01 -3.826240e-01 4.368250e-01 -Si 5.467990e+00 5.444720e+00 5.442680e+00 -9.864880e-01 -2.156110e-01 2.557900e-03 -Si 8.096310e+00 8.141210e+00 5.415070e+00 5.509030e-01 7.160430e-01 -1.026940e-01 -Si 2.690670e+00 8.515080e-03 8.205840e+00 3.373160e-01 -5.144070e-01 -3.733890e-01 -Si 5.419990e+00 2.741820e+00 8.149740e+00 9.302090e-02 -1.001010e+00 2.887810e-01 -Si 8.159890e+00 5.427370e+00 8.144160e+00 2.125480e-01 -7.824910e-02 -5.493820e-01 -Si 9.320740e-03 8.137840e+00 2.704960e+00 -1.573660e-01 2.442460e-01 -1.070180e-01 -Si 2.405580e-02 5.412440e+00 5.419210e+00 -2.371230e-01 4.236970e-01 -1.654690e-01 -Si 2.688460e+00 8.158880e+00 5.437570e+00 4.905390e-02 -1.265300e-01 -2.708040e-01 -Si 1.145010e-02 2.706280e+00 8.118790e+00 -1.187110e-01 -9.935400e-02 2.845010e-01 -Si 2.709830e+00 5.420200e+00 8.148650e+00 4.091170e-01 5.070030e-01 1.796760e-01 -Si 5.444430e+00 8.164900e+00 8.113600e+00 -3.596880e-01 -2.598340e-01 3.792740e-01 -Si 3.519360e-02 8.129530e+00 8.181590e+00 -4.487490e-01 -3.953300e-02 -5.639640e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.971213e+02 stress="-4.533203e+02 -4.865533e+02 -5.713349e+02 7.959388e+02 -1.114864e+03 -1.782544e+03" pbc="T T T" -Si 6.839840e+00 1.386190e+00 1.366720e+00 -5.013670e-01 8.519700e-02 1.226820e-01 -Si 9.495120e+00 4.110480e+00 1.401630e+00 -5.750340e-02 8.819820e-02 -4.289930e-01 -Si 9.500410e+00 1.361700e+00 4.080420e+00 3.194710e-01 -3.162470e-02 -1.897580e-01 -Si 1.341610e+00 1.370680e+00 1.338990e+00 -1.308820e-01 -4.797530e-02 2.073500e-01 -Si 4.059070e+00 4.056070e+00 1.321970e+00 7.366950e-02 -9.824920e-02 3.591170e-02 -Si 6.766840e+00 6.746810e+00 1.339230e+00 4.634310e-01 3.133160e-01 8.154810e-02 -Si 9.508800e+00 9.518520e+00 1.334280e+00 5.696300e-02 -4.179240e-01 1.762890e-03 -Si 4.048310e+00 1.382300e+00 4.062770e+00 1.377050e-01 -3.804430e-01 1.176480e-01 -Si 6.775820e+00 4.056320e+00 4.125180e+00 1.910760e-01 -2.104880e-02 -4.800470e-01 -Si 9.485740e+00 6.815060e+00 4.083970e+00 2.673940e-01 -3.161900e-01 -1.808980e-01 -Si 6.790950e+00 1.330740e+00 6.780770e+00 -4.285830e-01 1.229780e-01 2.013500e-01 -Si 9.545190e+00 4.027600e+00 6.763960e+00 -4.810330e-01 6.147190e-01 -8.129420e-02 -Si 9.480870e+00 1.404020e+00 9.504260e+00 2.934270e-01 -5.219950e-01 6.870020e-03 -Si 1.420210e+00 6.765850e+00 1.363800e+00 -5.756770e-01 4.543640e-01 -1.090970e-01 -Si 4.130370e+00 9.508010e+00 1.386000e+00 -4.699690e-01 3.409700e-02 -2.108000e-01 -Si 1.370640e+00 4.090290e+00 4.037680e+00 -1.235280e-01 -4.655720e-01 2.525160e-01 -Si 4.075190e+00 6.795380e+00 4.065000e+00 6.844880e-02 -2.277470e-01 3.238790e-01 -Si 6.769290e+00 9.521100e+00 4.038190e+00 3.289720e-01 4.379660e-02 9.259110e-02 -Si 1.326360e+00 1.326520e+00 6.806570e+00 6.251210e-01 1.172000e-01 -2.167100e-01 -Si 4.068130e+00 4.077860e+00 6.807570e+00 4.584620e-02 2.456700e-02 -2.694580e-01 -Si 6.798260e+00 6.805200e+00 6.764830e+00 -1.284420e-01 -1.375440e-01 4.210990e-01 -Si 9.498940e+00 9.489380e+00 6.805910e+00 -8.702610e-02 -3.011760e-01 -9.840390e-02 -Si 4.051140e+00 1.363250e+00 9.572470e+00 4.298610e-01 -2.152500e-01 -9.804660e-01 -Si 6.793770e+00 4.092850e+00 9.484670e+00 4.872540e-02 -1.601150e-01 -6.924350e-02 -Si 9.508110e+00 6.782990e+00 9.509750e+00 1.787520e-01 -2.544600e-01 -2.306350e-01 -Si 1.324140e+00 9.522440e+00 4.080020e+00 4.094720e-01 -1.167440e-01 -3.561220e-01 -Si 1.371370e+00 6.767810e+00 6.798320e+00 -1.518820e-01 2.271800e-01 -2.223080e-01 -Si 4.052960e+00 9.502980e+00 6.799960e+00 -1.136920e-01 2.846240e-01 -1.039700e-01 -Si 1.333010e+00 4.082740e+00 9.452420e+00 3.648870e-02 -1.200300e-01 7.610590e-01 -Si 4.070030e+00 6.815020e+00 9.517320e+00 4.344720e-01 -4.831720e-01 -6.704090e-01 -Si 6.781050e+00 9.502940e+00 9.504450e+00 3.849460e-02 -2.176880e-02 1.149400e-01 -Si 1.388820e+00 9.448260e+00 9.545660e+00 -2.873680e-01 5.732630e-01 4.233500e-02 -Si 5.458520e+00 2.016860e-02 3.113200e-02 1.005890e-01 -6.243780e-02 -5.654770e-02 -Si 8.156870e+00 2.777520e+00 2.104530e-02 -7.038420e-02 -1.997380e-01 -2.381420e-01 -Si 8.193560e+00 1.610030e-02 2.698200e+00 -6.107020e-01 -1.781000e-01 2.306620e-01 -Si 5.390460e-03 6.772330e-03 -2.054840e-03 -1.216710e-01 -2.233910e-02 -4.094500e-01 -Si 2.669860e+00 2.696150e+00 -3.180050e-02 8.881940e-02 7.144300e-01 3.320830e-01 -Si 5.424690e+00 5.417740e+00 -3.351730e-02 -1.768500e-01 6.027870e-02 1.867640e-01 -Si 8.154490e+00 8.118780e+00 -2.104110e-02 -3.567240e-01 3.192980e-01 3.796290e-01 -Si 2.710690e+00 1.895690e-02 2.696260e+00 -1.121980e-01 -2.422250e-01 2.422350e-01 -Si 5.412430e+00 2.722040e+00 2.725540e+00 3.829380e-01 4.177610e-02 -2.226290e-01 -Si 8.122300e+00 5.435210e+00 2.754830e+00 -4.790710e-02 -4.122410e-02 -4.875420e-02 -Si 5.400990e+00 -5.541920e-03 5.416460e+00 5.905600e-02 1.481640e-01 7.854710e-03 -Si 8.152460e+00 2.676400e+00 5.442580e+00 -8.322570e-02 2.909900e-01 -2.735560e-02 -Si 8.130270e+00 -1.453480e-02 8.151500e+00 2.856000e-01 2.788440e-01 1.300750e-01 -Si 2.904360e-03 5.437700e+00 2.393830e-02 1.577190e-01 -9.291820e-02 -2.762490e-01 -Si 2.785910e+00 8.133700e+00 1.131250e-02 -4.327940e-01 2.300900e-01 5.647940e-01 -Si -2.889700e-02 2.740010e+00 2.690570e+00 4.467990e-01 -2.944840e-01 5.165610e-01 -Si 2.738650e+00 5.410860e+00 2.701070e+00 2.025650e-01 1.726550e-01 9.627130e-02 -Si 5.453920e+00 8.118670e+00 2.711080e+00 -1.540400e-01 1.783070e-01 -4.084460e-02 -Si -2.373850e-02 -1.454110e-02 5.440210e+00 -7.614710e-02 1.709270e-01 4.331090e-02 -Si 2.709980e+00 2.713900e+00 5.431830e+00 -3.794130e-01 5.935350e-02 2.065340e-01 -Si 5.456500e+00 5.435190e+00 5.451340e+00 -7.262440e-01 5.217100e-02 -1.019590e-01 -Si 8.101570e+00 8.151210e+00 5.404150e+00 5.914470e-01 4.709650e-01 3.008040e-01 -Si 2.695590e+00 -1.842470e-02 8.204040e+00 2.365590e-01 1.367130e-01 -3.450820e-01 -Si 5.421570e+00 2.719230e+00 8.150520e+00 3.591890e-02 -4.375860e-01 2.208940e-01 -Si 8.165130e+00 5.423590e+00 8.111300e+00 1.547520e-01 5.179740e-02 3.315790e-02 -Si -3.572890e-04 8.147130e+00 2.696970e+00 1.396540e-01 -7.304030e-02 3.297430e-02 -Si 2.300710e-02 5.423970e+00 5.409310e+00 -2.841340e-01 1.796850e-01 1.143500e-01 -Si 2.692610e+00 8.159230e+00 5.432260e+00 1.742810e-01 -1.929360e-01 -8.426300e-02 -Si 6.025120e-03 2.712130e+00 8.118130e+00 -2.363340e-01 -1.701950e-01 3.392930e-01 -Si 2.708710e+00 5.433180e+00 8.155950e+00 3.137580e-01 1.689740e-01 -1.647770e-02 -Si 5.428280e+00 8.169220e+00 8.123640e+00 1.567000e-02 -3.807260e-01 3.062650e-01 -Si 3.573970e-02 8.126900e+00 8.174500e+00 -4.281930e-01 1.805750e-02 -3.016850e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.970952e+02 stress="-3.719436e+02 -4.387930e+02 -4.942450e+02 9.599776e+02 -1.673235e+03 -2.309589e+03" pbc="T T T" -Si 6.822620e+00 1.397980e+00 1.372950e+00 2.367850e-02 -1.983770e-02 -4.972560e-02 -Si 9.487890e+00 4.121250e+00 1.386490e+00 4.193990e-01 -1.606640e-01 9.924700e-03 -Si 9.493630e+00 1.370060e+00 4.096100e+00 4.453020e-01 -3.535460e-01 -5.865600e-01 -Si 1.329390e+00 1.375270e+00 1.334310e+00 1.109580e-01 -1.330610e-01 2.560720e-01 -Si 4.070380e+00 4.052740e+00 1.315120e+00 8.214420e-02 7.968410e-02 2.126510e-01 -Si 6.767790e+00 6.743880e+00 1.341240e+00 3.517560e-01 4.926840e-01 1.604100e-01 -Si 9.503150e+00 9.508010e+00 1.349030e+00 -3.863340e-03 -1.620160e-01 -4.090150e-01 -Si 4.046120e+00 1.386030e+00 4.052270e+00 3.786190e-02 -3.621460e-01 2.341460e-01 -Si 6.772780e+00 4.049980e+00 4.123080e+00 1.562560e-01 1.990660e-01 -3.862370e-01 -Si 9.486680e+00 6.809780e+00 4.082250e+00 2.306710e-01 -5.071300e-02 -2.926770e-01 -Si 6.801280e+00 1.325450e+00 6.788490e+00 -7.441460e-01 1.096240e-02 -1.478580e-01 -Si 9.535090e+00 4.024890e+00 6.760210e+00 -2.939700e-01 5.643160e-01 -4.191890e-01 -Si 9.474140e+00 1.402620e+00 9.501920e+00 6.469280e-01 -5.570740e-01 4.083920e-02 -Si 1.431370e+00 6.782130e+00 1.345100e+00 -6.888910e-01 2.107020e-01 3.637650e-01 -Si 4.127430e+00 9.503310e+00 1.380650e+00 -5.108270e-01 3.957980e-01 1.331130e-01 -Si 1.359800e+00 4.083700e+00 4.049450e+00 1.081100e-01 -4.644530e-01 2.245160e-01 -Si 4.085030e+00 6.797520e+00 4.068370e+00 -7.278280e-02 -2.825590e-01 1.245130e-01 -Si 6.794260e+00 9.516850e+00 4.052770e+00 -1.827910e-01 2.329870e-01 -1.518580e-01 -Si 1.318770e+00 1.340700e+00 6.809790e+00 6.429830e-01 -4.703920e-01 -3.993000e-02 -Si 4.054680e+00 4.087610e+00 6.798170e+00 1.043520e-01 -4.357440e-01 1.309960e-01 -Si 6.793920e+00 6.816790e+00 6.778080e+00 -1.864550e-01 -1.550210e-01 6.282460e-03 -Si 9.490710e+00 9.496280e+00 6.811380e+00 1.130020e-01 -2.849540e-01 -2.241510e-01 -Si 4.049090e+00 1.368740e+00 9.570170e+00 3.735710e-01 -5.840270e-01 -7.213140e-01 -Si 6.797490e+00 4.103880e+00 9.480320e+00 1.478940e-01 -4.257130e-01 -2.286800e-01 -Si 9.514240e+00 6.765140e+00 9.519570e+00 4.349990e-02 -2.671430e-02 -5.296730e-01 -Si 1.333930e+00 9.511460e+00 4.080880e+00 1.538570e-01 5.884590e-02 -4.246040e-01 -Si 1.378590e+00 6.767730e+00 6.793860e+00 -2.555510e-01 3.217530e-01 -2.428520e-01 -Si 4.061720e+00 9.496360e+00 6.810740e+00 -2.966320e-01 2.167220e-01 -3.987820e-01 -Si 1.326710e+00 4.077430e+00 9.453590e+00 2.823770e-01 9.729660e-03 7.520480e-01 -Si 4.078890e+00 6.798410e+00 9.496030e+00 2.334680e-01 -7.049920e-02 -4.866760e-02 -Si 6.783110e+00 9.496670e+00 9.504290e+00 -1.480490e-02 1.969600e-01 1.113650e-01 -Si 1.395480e+00 9.460270e+00 9.553880e+00 -3.721910e-01 1.688180e-01 -1.281250e-01 -Si 5.466980e+00 1.561960e-02 4.489870e-02 -1.258930e-01 4.962980e-02 -3.649490e-01 -Si 8.177950e+00 2.777970e+00 8.612810e-03 -6.281270e-01 -1.519440e-01 -6.667980e-02 -Si 8.182940e+00 1.151340e-02 2.698380e+00 -4.332120e-01 9.192160e-02 3.389380e-01 -Si 1.368150e-02 3.703300e-03 -3.129590e-03 -4.957810e-01 1.337450e-02 -3.077570e-01 -Si 2.670210e+00 2.706340e+00 -1.464500e-02 4.351280e-02 5.369540e-01 -1.927810e-02 -Si 5.435480e+00 5.426970e+00 -3.756190e-02 -2.888910e-01 -1.090900e-01 1.648740e-01 -Si 8.139550e+00 8.114670e+00 -1.974580e-02 -3.636970e-03 2.232440e-01 3.984600e-01 -Si 2.688500e+00 3.293760e-02 2.699980e+00 2.446550e-01 -5.161270e-01 1.331820e-03 -Si 5.424840e+00 2.728270e+00 2.726660e+00 5.413660e-02 2.860110e-02 -2.307470e-01 -Si 8.118450e+00 5.440090e+00 2.758230e+00 -3.431590e-02 -1.817240e-01 -1.115600e-01 -Si 5.384190e+00 -1.116110e-02 5.406930e+00 4.885740e-01 2.143250e-01 2.291470e-01 -Si 8.139440e+00 2.667670e+00 5.429270e+00 2.509540e-02 4.815670e-01 3.190800e-01 -Si 8.136010e+00 1.246670e-04 8.151640e+00 1.377990e-01 -6.239010e-02 2.360600e-01 -Si 2.193310e-02 5.438800e+00 2.261600e-02 -4.360920e-02 -1.045980e-01 -2.482990e-01 -Si 2.793840e+00 8.141540e+00 2.173390e-02 -3.074130e-01 3.512050e-02 1.961160e-02 -Si -4.840150e-03 2.723180e+00 2.701540e+00 -3.010050e-01 1.361010e-01 2.872230e-01 -Si 2.735900e+00 5.396220e+00 2.704040e+00 2.876990e-01 4.416460e-01 2.419850e-02 -Si 5.459800e+00 8.138220e+00 2.710500e+00 -7.432540e-02 -1.098500e-01 5.796290e-02 -Si -2.130730e-02 -1.900080e-02 5.433850e+00 -1.104890e-01 2.480480e-01 2.419440e-01 -Si 2.695240e+00 2.693480e+00 5.445130e+00 -1.544740e-01 4.772640e-01 -7.151300e-02 -Si 5.438890e+00 5.426080e+00 5.459140e+00 -3.013690e-01 2.806410e-01 -1.980000e-01 -Si 8.111840e+00 8.165170e+00 5.395780e+00 5.323280e-01 9.231060e-02 6.477440e-01 -Si 2.702510e+00 -4.420620e-02 8.199290e+00 8.840900e-02 7.659360e-01 -2.945650e-01 -Si 5.423450e+00 2.692960e+00 8.153140e+00 -2.468220e-02 2.362220e-01 6.867110e-02 -Si 8.171660e+00 5.420250e+00 8.078730e+00 4.090170e-02 1.759880e-01 6.231910e-01 -Si -8.856550e-03 8.155810e+00 2.689260e+00 4.077540e-01 -3.818640e-01 1.778380e-01 -Si 1.955250e-02 5.437020e+00 5.400370e+00 -2.828330e-01 -1.064410e-01 3.670490e-01 -Si 2.698260e+00 8.157950e+00 5.426230e+00 2.831950e-01 -2.201200e-01 1.049170e-01 -Si -1.392410e-03 2.716540e+00 8.120350e+00 -3.022510e-01 -1.959190e-01 3.303360e-01 -Si 2.710220e+00 5.447570e+00 8.163100e+00 1.363240e-01 -2.298660e-01 -2.319990e-01 -Si 5.412260e+00 8.170330e+00 8.136260e+00 3.895110e-01 -4.062940e-01 1.684340e-01 -Si 3.266200e-02 8.124440e+00 8.164850e+00 -3.327460e-01 8.744030e-02 7.594020e-03 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968270e+02 stress="-4.285208e+02 -5.001503e+02 -5.795223e+02 8.370060e+02 -1.693925e+03 -2.059638e+03" pbc="T T T" -Si 6.805560e+00 1.409590e+00 1.378750e+00 5.020010e-01 -1.315470e-01 -2.295680e-01 -Si 9.484180e+00 4.130630e+00 1.371420e+00 7.888490e-01 -4.090500e-01 4.208270e-01 -Si 9.490590e+00 1.375440e+00 4.106850e+00 4.462360e-01 -5.854170e-01 -8.450720e-01 -Si 1.318100e+00 1.378740e+00 1.331790e+00 3.256300e-01 -1.903600e-01 2.656290e-01 -Si 4.082370e+00 4.050110e+00 1.310080e+00 7.322700e-02 2.746530e-01 3.735860e-01 -Si 6.771700e+00 6.745110e+00 1.344610e+00 1.664490e-01 5.813750e-01 2.186890e-01 -Si 9.497460e+00 9.496120e+00 1.360350e+00 -6.011040e-02 1.257820e-01 -6.888660e-01 -Si 4.044270e+00 1.386690e+00 4.043760e+00 -5.085090e-02 -2.755590e-01 3.220800e-01 -Si 6.771050e+00 4.045340e+00 4.117710e+00 7.312260e-02 4.037010e-01 -2.323140e-01 -Si 9.489570e+00 6.804060e+00 4.078080e+00 1.606900e-01 1.970030e-01 -3.298880e-01 -Si 6.805340e+00 1.320280e+00 6.795010e+00 -8.974060e-01 -5.827430e-02 -4.151590e-01 -Si 9.522470e+00 4.026980e+00 6.752970e+00 -8.675780e-02 4.447250e-01 -5.933540e-01 -Si 9.472830e+00 1.396500e+00 9.499940e+00 8.267570e-01 -4.908490e-01 8.270970e-02 -Si 1.436700e+00 6.800180e+00 1.329470e+00 -6.861640e-01 -8.814080e-02 7.589670e-01 -Si 4.120170e+00 9.501940e+00 1.376400e+00 -4.631070e-01 6.710820e-01 4.213730e-01 -Si 1.349870e+00 4.073220e+00 4.063110e+00 3.093610e-01 -3.290070e-01 1.587560e-01 -Si 4.094260e+00 6.797280e+00 4.072800e+00 -1.958150e-01 -2.673990e-01 -9.585750e-02 -Si 6.817710e+00 9.514570e+00 4.066120e+00 -6.404480e-01 3.668030e-01 -3.071650e-01 -Si 1.316610e+00 1.350960e+00 6.812670e+00 5.391920e-01 -8.952670e-01 1.293590e-01 -Si 4.042140e+00 4.093690e+00 6.789860e+00 1.591690e-01 -8.056850e-01 4.927770e-01 -Si 6.788020e+00 6.827050e+00 6.791400e+00 -1.774740e-01 -1.739830e-01 -3.950330e-01 -Si 9.483450e+00 9.500790e+00 6.814980e+00 3.122680e-01 -1.823590e-01 -2.700560e-01 -Si 4.050200e+00 1.369330e+00 9.561760e+00 2.531760e-01 -7.789390e-01 -3.579630e-01 -Si 6.802430e+00 4.111320e+00 9.474060e+00 1.850300e-01 -6.037760e-01 -3.263690e-01 -Si 9.520720e+00 6.747090e+00 9.524950e+00 -1.188290e-01 2.373010e-01 -6.875490e-01 -Si 1.345030e+00 9.500950e+00 4.078170e+00 -1.104810e-01 2.001150e-01 -3.854050e-01 -Si 1.383650e+00 6.770370e+00 6.787360e+00 -3.279710e-01 3.644120e-01 -2.059650e-01 -Si 4.067990e+00 9.491590e+00 6.818170e+00 -3.864170e-01 1.130760e-01 -5.972610e-01 -Si 1.322800e+00 4.072200e+00 9.461110e+00 4.770670e-01 1.478170e-01 6.008730e-01 -Si 4.089720e+00 6.781190e+00 9.474340e+00 -2.472930e-02 3.404330e-01 5.819890e-01 -Si 6.785050e+00 9.492060e+00 9.505100e+00 -4.571080e-02 3.634180e-01 1.130030e-01 -Si 1.398980e+00 9.473750e+00 9.560970e+00 -4.084230e-01 -2.242600e-01 -3.235370e-01 -Si 5.474350e+00 1.148540e-02 5.557700e-02 -3.519560e-01 1.457650e-01 -6.093160e-01 -Si 8.193760e+00 2.777080e+00 -4.388960e-03 -1.017740e+00 -1.382950e-01 1.092860e-01 -Si 8.168670e+00 7.682370e-03 2.701390e+00 -1.662100e-01 3.153250e-01 3.452940e-01 -Si 1.779510e-02 7.321880e-04 -6.788020e-03 -7.575590e-01 2.579820e-02 -1.230310e-01 -Si 2.670990e+00 2.721030e+00 2.360730e-03 6.586040e-02 2.008310e-01 -3.488690e-01 -Si 5.443860e+00 5.435280e+00 -4.019750e-02 -2.993200e-01 -2.673120e-01 1.327740e-01 -Si 8.124590e+00 8.112450e+00 -1.511170e-02 3.746290e-01 9.127890e-02 3.013920e-01 -Si 2.668390e+00 4.255970e-02 2.703740e+00 5.600080e-01 -6.862490e-01 -2.162890e-01 -Si 5.437710e+00 2.734710e+00 2.725830e+00 -2.850240e-01 -2.131270e-02 -1.952370e-01 -Si 8.114350e+00 5.443450e+00 2.760660e+00 3.493050e-02 -2.776320e-01 -1.929510e-01 -Si 5.371500e+00 -1.497970e-02 5.399320e+00 8.057770e-01 2.246080e-01 3.935240e-01 -Si 8.126620e+00 2.663010e+00 5.418620e+00 1.220810e-01 5.695480e-01 5.535480e-01 -Si 8.142920e+00 1.425570e-02 8.153750e+00 -3.345180e-02 -3.934490e-01 2.663640e-01 -Si 4.059100e-02 5.439040e+00 1.918910e-02 -2.402150e-01 -7.945180e-02 -1.812540e-01 -Si 2.799130e+00 8.149680e+00 3.232360e-02 -1.817820e-01 -1.631700e-01 -5.258450e-01 -Si 1.669350e-02 2.707490e+00 2.714940e+00 -9.622360e-01 5.272900e-01 -5.669110e-04 -Si 2.735560e+00 5.385320e+00 2.707220e+00 2.762800e-01 6.290140e-01 -3.513190e-02 -Si 5.465020e+00 8.156850e+00 2.710420e+00 -2.612110e-02 -3.673820e-01 1.580670e-01 -Si -1.977520e-02 -2.138800e-02 5.429510e+00 -7.575030e-02 2.451610e-01 3.753740e-01 -Si 2.679210e+00 2.677050e+00 5.457840e+00 1.288160e-01 7.556340e-01 -3.185320e-01 -Si 5.418730e+00 5.419310e+00 5.465260e+00 1.734700e-01 4.167180e-01 -2.632630e-01 -Si 8.126610e+00 8.179890e+00 5.392870e+00 3.675890e-01 -3.171420e-01 8.445570e-01 -Si 2.710190e+00 -6.354180e-02 8.192040e+00 -7.201950e-02 1.210860e+00 -2.191360e-01 -Si 5.425130e+00 2.668670e+00 8.156320e+00 -8.276830e-02 8.375520e-01 -1.158370e-01 -Si 8.178510e+00 5.418400e+00 8.051410e+00 -1.077010e-01 2.649530e-01 1.073730e+00 -Si -1.392450e-02 8.161270e+00 2.683060e+00 5.773770e-01 -5.874760e-01 2.876330e-01 -Si 1.371050e-02 5.449180e+00 5.394510e+00 -2.233990e-01 -3.627030e-01 5.149560e-01 -Si 2.706280e+00 8.154820e+00 5.421060e+00 3.255640e-01 -2.001280e-01 2.296070e-01 -Si -1.133510e-02 2.719310e+00 8.125340e+00 -2.699400e-01 -1.767010e-01 2.438350e-01 -Si 2.712890e+00 5.460010e+00 8.168280e+00 -7.085960e-02 -5.906790e-01 -4.063590e-01 -Si 5.399530e+00 8.168040e+00 8.150300e+00 6.791410e-01 -3.277860e-01 -1.651340e-02 -Si 2.676400e-02 8.122730e+00 8.155240e+00 -1.849990e-01 1.547050e-01 2.839550e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965602e+02 stress="-5.008721e+02 -5.688197e+02 -6.834955e+02 4.237165e+02 -1.084446e+03 -1.148429e+03" pbc="T T T" -Si 6.792710e+00 1.420070e+00 1.382600e+00 8.161180e-01 -2.442710e-01 -3.728750e-01 -Si 9.487090e+00 4.136550e+00 1.359860e+00 9.334470e-01 -5.931530e-01 6.944270e-01 -Si 9.491290e+00 1.375910e+00 4.110480e+00 3.325610e-01 -6.655660e-01 -8.948270e-01 -Si 1.309550e+00 1.380600e+00 1.331530e+00 4.503020e-01 -2.059220e-01 2.369230e-01 -Si 4.094960e+00 4.049810e+00 1.308210e+00 1.756790e-02 4.365340e-01 4.714800e-01 -Si 6.777030e+00 6.751250e+00 1.349820e+00 -3.527910e-02 5.461190e-01 2.283810e-01 -Si 9.491270e+00 9.485290e+00 1.365910e+00 -8.898050e-02 3.786300e-01 -7.647930e-01 -Si 4.042010e+00 1.385010e+00 4.038000e+00 -9.905060e-02 -1.575790e-01 3.772660e-01 -Si 6.769930e+00 4.044120e+00 4.110370e+00 -3.086990e-02 5.452860e-01 -4.998420e-02 -Si 9.493840e+00 6.799970e+00 4.071150e+00 7.636150e-02 3.530830e-01 -2.660170e-01 -Si 6.801820e+00 1.314680e+00 6.798060e+00 -8.612050e-01 -4.201350e-02 -5.286180e-01 -Si 9.509100e+00 4.032860e+00 6.740810e+00 9.669220e-02 2.882920e-01 -5.293420e-01 -Si 9.478450e+00 1.386240e+00 9.498670e+00 7.638600e-01 -3.257250e-01 1.271930e-01 -Si 1.436220e+00 6.817460e+00 1.320230e+00 -5.594190e-01 -3.963330e-01 9.740970e-01 -Si 4.109010e+00 9.506210e+00 1.375660e+00 -3.110840e-01 7.643420e-01 5.580980e-01 -Si 1.342530e+00 4.059990e+00 4.078100e+00 4.294660e-01 -7.738520e-02 3.725320e-02 -Si 4.101840e+00 6.794790e+00 4.076430e+00 -2.709750e-01 -1.938380e-01 -2.803060e-01 -Si 6.835760e+00 9.515360e+00 4.076900e+00 -9.475770e-01 4.010660e-01 -3.474610e-01 -Si 1.319020e+00 1.353740e+00 6.816600e+00 3.379540e-01 -1.045190e+00 2.293790e-01 -Si 4.030960e+00 4.092980e+00 6.785690e+00 2.213720e-01 -9.899090e-01 7.104620e-01 -Si 6.780650e+00 6.835800e+00 6.801410e+00 -9.089110e-02 -2.178640e-01 -6.831010e-01 -Si 9.478840e+00 9.503770e+00 6.816340e+00 4.732610e-01 -4.539720e-02 -2.221140e-01 -Si 4.053460e+00 1.363410e+00 9.550270e+00 1.063860e-01 -7.300320e-01 1.166020e-02 -Si 6.808900e+00 4.113670e+00 9.465050e+00 1.392370e-01 -6.570600e-01 -3.319660e-01 -Si 9.526200e+00 6.731080e+00 9.524550e+00 -2.613560e-01 4.954550e-01 -6.778610e-01 -Si 1.355220e+00 9.492130e+00 4.072220e+00 -3.186480e-01 2.866540e-01 -2.375100e-01 -Si 1.385910e+00 6.776080e+00 6.779140e+00 -3.636520e-01 3.315560e-01 -1.061440e-01 -Si 4.071040e+00 9.487790e+00 6.820570e+00 -3.595150e-01 2.749880e-02 -6.597640e-01 -Si 1.322910e+00 4.068230e+00 9.473710e+00 5.646810e-01 2.544570e-01 3.318910e-01 -Si 4.100340e+00 6.766810e+00 9.457530e+00 -2.754930e-01 6.382180e-01 1.059340e+00 -Si 6.786620e+00 9.490490e+00 9.506900e+00 -4.770190e-02 4.294320e-01 1.315770e-01 -Si 1.399000e+00 9.485380e+00 9.565300e+00 -3.974600e-01 -5.055060e-01 -5.006560e-01 -Si 5.478750e+00 8.581690e-03 6.111900e-02 -5.137950e-01 2.121160e-01 -7.190050e-01 -Si 8.201020e+00 2.775000e+00 -1.647060e-02 -1.130030e+00 -1.471200e-01 2.594790e-01 -Si 8.153000e+00 6.483670e-03 2.707280e+00 1.306050e-01 4.333490e-01 2.324520e-01 -Si 1.554340e-02 -2.041740e-03 -1.147940e-02 -8.231840e-01 4.820500e-03 9.472220e-02 -Si 2.672380e+00 2.737380e+00 1.643460e-02 1.610180e-01 -2.216160e-01 -5.888070e-01 -Si 5.449740e+00 5.441320e+00 -4.168980e-02 -2.077690e-01 -3.771340e-01 1.044770e-01 -Si 8.112800e+00 8.111020e+00 -7.963650e-03 6.895870e-01 -3.345080e-02 1.010590e-01 -Si 2.653010e+00 4.639320e-02 2.705700e+00 7.624400e-01 -7.099330e-01 -3.352650e-01 -Si 5.448180e+00 2.740950e+00 2.723350e+00 -5.558800e-01 -1.028140e-01 -1.225920e-01 -Si 8.110580e+00 5.444480e+00 2.761440e+00 1.546060e-01 -3.050740e-01 -2.810000e-01 -Si 5.365590e+00 -1.690550e-02 5.395030e+00 9.256090e-01 1.846540e-01 4.607770e-01 -Si 8.114840e+00 2.663150e+00 5.412600e+00 1.962600e-01 5.265790e-01 6.121130e-01 -Si 8.149560e+00 2.506410e-02 8.158090e+00 -1.894560e-01 -6.456240e-01 2.060430e-01 -Si 5.720580e-02 5.438620e+00 1.422950e-02 -4.092310e-01 -2.046400e-02 -8.081070e-02 -Si 2.802820e+00 8.156460e+00 3.851870e-02 -1.033670e-01 -3.065460e-01 -9.021970e-01 -Si 3.014870e-02 2.696220e+00 2.728340e+00 -1.365060e+00 7.801040e-01 -2.697710e-01 -Si 2.737520e+00 5.379730e+00 2.710120e+00 1.734900e-01 7.014110e-01 -6.438180e-02 -Si 5.469970e+00 8.172390e+00 2.711690e+00 -4.511650e-02 -5.312730e-01 2.360920e-01 -Si -1.885540e-02 -2.171990e-02 5.428320e+00 1.218420e-02 1.720480e-01 4.016020e-01 -Si 2.664280e+00 2.666960e+00 5.467870e+00 4.019860e-01 8.296660e-01 -4.725510e-01 -Si 5.400000e+00 5.416040e+00 5.469150e+00 5.761520e-01 4.352200e-01 -2.828010e-01 -Si 8.144470e+00 8.191950e+00 5.397070e+00 1.195000e-01 -6.489990e-01 8.399330e-01 -Si 2.717260e+00 -7.269000e-02 8.182920e+00 -2.053650e-01 1.360760e+00 -1.142020e-01 -Si 5.426100e+00 2.651400e+00 8.158530e+00 -1.288280e-01 1.214030e+00 -2.684400e-01 -Si 8.184440e+00 5.418780e+00 8.033140e+00 -2.646620e-01 3.007480e-01 1.291680e+00 -Si -1.413650e-02 8.161820e+00 2.679280e+00 6.037870e-01 -6.236670e-01 3.331610e-01 -Si 5.990240e-03 5.458280e+00 5.392970e+00 -1.076710e-01 -5.265990e-01 5.141430e-01 -Si 2.717030e+00 8.150000e+00 5.417780e+00 2.681540e-01 -1.362270e-01 2.480730e-01 -Si -2.351350e-02 2.720590e+00 8.132380e+00 -1.227150e-01 -1.206700e-01 8.984840e-02 -Si 2.714960e+00 5.467470e+00 8.170030e+00 -2.525950e-01 -8.223520e-01 -4.944350e-01 -Si 5.392530e+00 8.162990e+00 8.164190e+00 8.288450e-01 -1.648240e-01 -2.177090e-01 -Si 1.928970e-02 8.122330e+00 8.147990e+00 -1.961400e-02 2.050080e-01 4.622320e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965091e+02 stress="-4.498836e+02 -5.217402e+02 -6.426389e+02 -1.841855e+02 -3.614733e+01 1.202344e+02" pbc="T T T" -Si 6.786680e+00 1.428450e+00 1.383310e+00 8.924740e-01 -3.544120e-01 -4.451940e-01 -Si 9.497810e+00 4.137450e+00 1.354110e+00 7.987950e-01 -6.625270e-01 7.557860e-01 -Si 9.494800e+00 1.370790e+00 4.106590e+00 1.435320e-01 -5.743670e-01 -7.213100e-01 -Si 1.304770e+00 1.380720e+00 1.333280e+00 4.563900e-01 -1.802670e-01 1.823330e-01 -Si 4.107660e+00 4.053200e+00 1.310320e+00 -9.860910e-02 5.186070e-01 4.775560e-01 -Si 6.782090e+00 6.761990e+00 1.356950e+00 -1.946370e-01 3.868930e-01 1.740170e-01 -Si 9.484350e+00 9.477650e+00 1.365060e+00 -7.723350e-02 5.360780e-01 -6.208010e-01 -Si 4.038930e+00 1.381970e+00 4.035450e+00 -9.259770e-02 -5.042020e-02 3.977390e-01 -Si 6.768560e+00 4.047520e+00 4.102590e+00 -1.206780e-01 5.860890e-01 1.178670e-01 -Si 9.498760e+00 6.798810e+00 4.062000e+00 -3.878510e-03 3.768160e-01 -1.078340e-01 -Si 6.791040e+00 1.308780e+00 6.796710e+00 -6.477870e-01 6.634280e-02 -4.667950e-01 -Si 9.496510e+00 4.041220e+00 6.724270e+00 2.262880e-01 1.278130e-01 -2.295440e-01 -Si 9.490460e+00 1.373230e+00 9.498480e+00 4.609550e-01 -9.227420e-02 1.651090e-01 -Si 1.431010e+00 6.831370e+00 1.319180e+00 -3.339190e-01 -6.605090e-01 9.551560e-01 -Si 4.095250e+00 9.516880e+00 1.379580e+00 -6.671510e-02 6.302550e-01 4.950970e-01 -Si 1.338810e+00 4.046150e+00 4.093370e+00 4.445020e-01 2.387070e-01 -1.399480e-01 -Si 4.107140e+00 6.790660e+00 4.077710e+00 -2.857970e-01 -8.626800e-02 -3.828770e-01 -Si 6.845830e+00 9.519520e+00 4.084780e+00 -1.048130e+00 3.154170e-01 -2.849780e-01 -Si 1.324290e+00 1.347750e+00 6.822430e+00 8.635080e-02 -8.857040e-01 2.209310e-01 -Si 4.021690e+00 4.083930e+00 6.787470e+00 2.919480e-01 -9.353040e-01 7.165050e-01 -Si 6.772550e+00 6.842660e+00 6.805680e+00 5.737730e-02 -2.939560e-01 -7.903300e-01 -Si 9.478250e+00 9.506340e+00 6.815840e+00 5.627890e-01 7.031730e-02 -9.815760e-02 -Si 4.057650e+00 1.351390e+00 9.538820e+00 -2.691330e-02 -4.427900e-01 2.969770e-01 -Si 6.816520e+00 4.110460e+00 9.453270e+00 1.803880e-02 -5.810010e-01 -2.338070e-01 -Si 9.529470e+00 6.719280e+00 9.518430e+00 -3.400180e-01 7.020630e-01 -5.199450e-01 -Si 1.362740e+00 9.485720e+00 4.064300e+00 -4.257070e-01 3.126280e-01 -1.145200e-02 -Si 1.385080e+00 6.784590e+00 6.770040e+00 -3.607560e-01 2.175330e-01 4.457240e-02 -Si 4.071070e+00 9.484270e+00 6.817400e+00 -2.263990e-01 -1.740420e-03 -5.795440e-01 -Si 1.327780e+00 4.066380e+00 9.489120e+00 5.191280e-01 2.930140e-01 -1.822220e-03 -Si 4.108640e+00 6.757780e+00 9.449620e+00 -4.579060e-01 7.487730e-01 1.267450e+00 -Si 6.787800e+00 9.492530e+00 9.509830e+00 -2.421000e-02 3.765120e-01 1.662540e-01 -Si 1.395650e+00 9.492790e+00 9.565370e+00 -3.436740e-01 -6.088600e-01 -6.154900e-01 -Si 5.478820e+00 7.474140e-03 6.060540e-02 -5.659600e-01 2.426750e-01 -6.624650e-01 -Si 8.198800e+00 2.771640e+00 -2.636020e-02 -9.349570e-01 -1.548500e-01 3.589420e-01 -Si 8.138420e+00 8.911080e-03 2.715090e+00 3.911290e-01 4.180750e-01 2.006350e-02 -Si 6.384550e-03 -4.792530e-03 -1.537490e-02 -6.622550e-01 -4.122380e-02 2.880390e-01 -Si 2.675190e+00 2.751840e+00 2.554710e-02 3.043740e-01 -6.280600e-01 -6.952830e-01 -Si 5.453890e+00 5.444170e+00 -4.227790e-02 -4.120950e-02 -4.133030e-01 8.576770e-02 -Si 8.106840e+00 8.109330e+00 1.284290e-05 8.661800e-01 -1.093720e-01 -1.537790e-01 -Si 2.644060e+00 4.423810e-02 2.704880e+00 8.130430e-01 -5.822310e-01 -3.166010e-01 -Si 5.453970e+00 2.746290e+00 2.719840e+00 -6.986190e-01 -1.952770e-01 -2.576080e-02 -Si 8.108160e+00 5.442930e+00 2.759800e+00 2.974740e-01 -2.579040e-01 -3.574070e-01 -Si 5.367470e+00 -1.726590e-02 5.394620e+00 8.213260e-01 1.161520e-01 4.242760e-01 -Si 8.104720e+00 2.667720e+00 5.411690e+00 2.423350e-01 3.612540e-01 4.839660e-01 -Si 8.154600e+00 3.042120e-02 8.164140e+00 -3.003910e-01 -7.667510e-01 6.689770e-02 -Si 7.033420e-02 5.438030e+00 8.590450e-03 -5.385280e-01 5.948910e-02 3.999480e-02 -Si 2.805570e+00 8.160680e+00 3.717180e-02 -1.087250e-01 -3.498380e-01 -9.918990e-01 -Si 3.213890e-02 2.691520e+00 2.739490e+00 -1.407630e+00 8.314990e-01 -4.528010e-01 -Si 2.740930e+00 5.380080e+00 2.712500e+00 1.135860e-02 6.498230e-01 -5.320080e-02 -Si 5.474480e+00 8.183460e+00 2.714950e+00 -1.366670e-01 -5.651350e-01 2.708330e-01 -Si -1.781620e-02 -2.060480e-02 5.430490e+00 1.205760e-01 5.609710e-02 3.123660e-01 -Si 2.652750e+00 2.663850e+00 5.473940e+00 6.026750e-01 6.946240e-01 -5.010690e-01 -Si 5.386110e+00 5.416430e+00 5.470650e+00 8.087340e-01 3.415900e-01 -2.511700e-01 -Si 8.163330e+00 8.198550e+00 5.408330e+00 -1.682820e-01 -8.180080e-01 6.344910e-01 -Si 2.722610e+00 -7.038500e-02 8.172840e+00 -2.832260e-01 1.185100e+00 1.823290e-02 -Si 5.425980e+00 2.644340e+00 8.158500e+00 -1.552200e-01 1.278510e+00 -3.355810e-01 -Si 8.188110e+00 5.421710e+00 8.025780e+00 -4.009360e-01 2.779840e-01 1.251480e+00 -Si -9.270950e-03 8.157140e+00 2.678310e+00 4.796120e-01 -4.746610e-01 3.028950e-01 -Si -2.626640e-03 5.462960e+00 5.395730e+00 4.693110e-02 -5.639620e-01 3.666710e-01 -Si 2.730010e+00 8.144030e+00 5.416550e+00 1.066300e-01 -4.200930e-02 1.559140e-01 -Si -3.667690e-02 2.720840e+00 8.140170e+00 1.199120e-01 -4.077970e-02 -9.703490e-02 -Si 2.714920e+00 5.468000e+00 8.167610e+00 -3.592570e-01 -8.662380e-01 -4.763870e-01 -Si 5.392540e+00 8.156550e+00 8.176210e+00 8.201690e-01 3.932310e-02 -3.994410e-01 -Si 1.163290e-02 8.123670e+00 8.144620e+00 1.264100e-01 2.239520e-01 5.055240e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966609e+02 stress="-2.904338e+02 -3.719515e+02 -4.725955e+02 -7.762225e+02 1.020182e+03 1.355343e+03" pbc="T T T" -Si 6.788150e+00 1.433800e+00 1.380250e+00 7.217130e-01 -4.479750e-01 -4.313670e-01 -Si 9.515210e+00 4.132770e+00 1.354690e+00 4.112360e-01 -5.979380e-01 5.906010e-01 -Si 9.499530e+00 1.360840e+00 4.096630e+00 -7.032970e-02 -3.351060e-01 -3.721030e-01 -Si 1.303840e+00 1.379310e+00 1.336600e+00 3.559040e-01 -1.228290e-01 1.164800e-01 -Si 4.119480e+00 4.060970e+00 1.316460e+00 -2.671810e-01 4.905280e-01 3.872660e-01 -Si 6.785540e+00 6.775990e+00 1.365520e+00 -2.674080e-01 1.380540e-01 5.685780e-02 -Si 9.476800e+00 9.474510e+00 1.358990e+00 -1.993990e-02 5.612050e-01 -3.031270e-01 -Si 4.035100e+00 1.378460e+00 4.036300e+00 -3.226030e-02 1.245650e-02 3.821010e-01 -Si 6.766180e+00 4.055860e+00 4.095780e+00 -1.625310e-01 5.074930e-01 2.287260e-01 -Si 9.503660e+00 6.800790e+00 4.051960e+00 -6.777780e-02 2.698440e-01 1.046680e-01 -Si 6.774780e+00 1.303500e+00 6.791450e+00 -3.026920e-01 2.317630e-01 -2.581880e-01 -Si 9.485820e+00 4.050680e+00 6.705870e+00 2.907490e-01 -1.037320e-02 2.298260e-01 -Si 9.506300e+00 1.359440e+00 9.499710e+00 -5.329350e-03 1.575130e-01 1.838630e-01 -Si 1.422970e+00 6.839670e+00 1.326170e+00 -6.038760e-02 -8.266250e-01 7.121700e-01 -Si 4.080940e+00 9.532810e+00 1.387610e+00 2.263580e-01 2.910110e-01 2.508980e-01 -Si 1.338840e+00 4.034350e+00 4.107410e+00 3.623070e-01 5.499390e-01 -3.521950e-01 -Si 4.110020e+00 6.785790e+00 4.075770e+00 -2.477540e-01 2.690430e-02 -3.793830e-01 -Si 6.847040e+00 9.526300e+00 4.090260e+00 -9.311970e-01 1.268330e-01 -1.583120e-01 -Si 1.330310e+00 1.334350e+00 6.830070e+00 -1.530240e-01 -4.651010e-01 1.006500e-01 -Si 4.014930e+00 4.067030e+00 6.795240e+00 3.631000e-01 -6.417160e-01 5.027370e-01 -Si 6.764960e+00 6.846980e+00 6.803300e+00 2.318010e-01 -3.884190e-01 -6.967090e-01 -Si 9.482420e+00 9.509460e+00 6.814520e+00 5.578370e-01 1.213010e-01 6.040570e-02 -Si 4.061650e+00 1.335680e+00 9.529820e+00 -1.138360e-01 6.448860e-03 4.321960e-01 -Si 6.824260e+00 4.102340e+00 9.439550e+00 -1.477260e-01 -4.009710e-01 -4.373990e-02 -Si 9.529890e+00 6.713450e+00 9.507910e+00 -3.294980e-01 8.156350e-01 -2.652340e-01 -Si 1.366700e+00 9.481960e+00 4.056290e+00 -4.148700e-01 2.837560e-01 2.356460e-01 -Si 1.381180e+00 6.794920e+00 6.761340e+00 -3.202550e-01 3.968250e-02 2.156960e-01 -Si 4.069200e+00 9.480790e+00 6.809340e+00 -2.799420e-02 3.631430e-02 -3.782040e-01 -Si 1.337010e+00 4.067000e+00 9.504510e+00 3.498830e-01 2.439500e-01 -3.306170e-01 -Si 4.113080e+00 6.755030e+00 9.452380e+00 -5.327510e-01 6.569110e-01 1.161100e+00 -Si 6.788790e+00 9.497720e+00 9.514200e+00 1.460610e-02 2.191250e-01 2.015830e-01 -Si 1.389360e+00 9.495120e+00 9.560230e+00 -2.538870e-01 -5.235200e-01 -6.312540e-01 -Si 5.474110e+00 8.425710e-03 5.450850e-02 -4.949070e-01 2.379000e-01 -4.583360e-01 -Si 8.188730e+00 2.766980e+00 -3.321100e-02 -4.903020e-01 -1.412840e-01 3.971140e-01 -Si 8.127130e+00 1.483840e-02 2.723050e+00 5.606740e-01 2.762460e-01 -2.368780e-01 -Si -8.323210e-03 -7.899990e-03 -1.685040e-02 -3.082630e-01 -9.090370e-02 4.063350e-01 -Si 2.680610e+00 2.760990e+00 2.879480e-02 4.461500e-01 -9.135190e-01 -6.528370e-01 -Si 5.457710e+00 5.443540e+00 -4.212140e-02 1.489690e-01 -3.701800e-01 7.830230e-02 -Si 8.108180e+00 8.106770e+00 6.681220e-03 8.612000e-01 -1.079950e-01 -3.906660e-01 -Si 2.641990e+00 3.716590e-02 2.701440e+00 7.149850e-01 -3.384490e-01 -1.680630e-01 -Si 5.453870e+00 2.749970e+00 2.716110e+00 -6.864400e-01 -2.718560e-01 7.680810e-02 -Si 8.108280e+00 5.439220e+00 2.755120e+00 4.210570e-01 -1.502720e-01 -3.965230e-01 -Si 5.376270e+00 -1.662760e-02 5.397790e+00 5.245390e-01 4.909940e-02 3.040350e-01 -Si 8.096660e+00 2.675330e+00 5.414850e+00 2.600160e-01 1.166960e-01 2.122230e-01 -Si 8.157100e+00 2.930700e-02 8.170730e+00 -3.526550e-01 -7.286700e-01 -1.156580e-01 -Si 7.887130e-02 5.437960e+00 3.295130e-03 -6.199040e-01 1.362780e-01 1.606620e-01 -Si 2.807310e+00 8.161970e+00 2.753280e-02 -2.070600e-01 -2.787850e-01 -7.666130e-01 -Si 2.230070e-02 2.693800e+00 2.746840e+00 -1.086890e+00 6.749500e-01 -5.122530e-01 -Si 2.744430e+00 5.385940e+00 2.714450e+00 -1.601600e-01 4.907170e-01 -2.806240e-03 -Si 5.477770e+00 8.189760e+00 2.720500e+00 -2.773270e-01 -4.725700e-01 2.483150e-01 -Si -1.575460e-02 -1.901430e-02 5.435290e+00 2.105480e-01 -6.867220e-02 1.360400e-01 -Si 2.646310e+00 2.666580e+00 5.475800e+00 6.882010e-01 3.967090e-01 -4.052850e-01 -Si 5.379000e+00 5.419690e+00 5.470030e+00 8.223240e-01 1.669750e-01 -1.727360e-01 -Si 8.180750e+00 8.198280e+00 5.424940e+00 -4.401840e-01 -7.844680e-01 2.768290e-01 -Si 2.725570e+00 -5.809660e-02 8.162930e+00 -2.961960e-01 7.377240e-01 1.605710e-01 -Si 5.424540e+00 2.648040e+00 8.155660e+00 -1.608370e-01 1.029020e+00 -2.928190e-01 -Si 8.188360e+00 5.426980e+00 8.029010e+00 -4.862160e-01 2.021490e-01 9.871010e-01 -Si -3.721000e-04 8.148490e+00 2.679890e+00 2.357830e-01 -1.793630e-01 2.068010e-01 -Si -1.083550e-02 5.462880e+00 5.401570e+00 2.081340e-01 -4.759170e-01 1.202050e-01 -Si 2.743850e+00 8.137710e+00 5.416600e+00 -1.302400e-01 6.180890e-02 -1.220760e-02 -Si -4.878040e-02 2.720760e+00 8.147130e+00 4.036860e-01 4.763300e-02 -2.679990e-01 -Si 2.711870e+00 5.461240e+00 8.161180e+00 -3.571550e-01 -7.103590e-01 -3.562600e-01 -Si 5.399480e+00 8.150440e+00 8.184850e+00 6.667100e-01 2.314610e-01 -5.277530e-01 -Si 5.027440e-03 8.126910e+00 8.145490e+00 2.248940e-01 2.018040e-01 4.113150e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968185e+02 stress="-1.768384e+02 -2.576854e+02 -3.345995e+02 -1.102658e+03 1.639971e+03 2.186557e+03" pbc="T T T" -Si 6.795680e+00 1.435340e+00 1.373540e+00 3.615440e-01 -4.989950e-01 -3.366650e-01 -Si 9.536040e+00 4.123020e+00 1.360220e+00 -1.266510e-01 -4.196470e-01 2.512680e-01 -Si 9.503660e+00 1.348070e+00 4.083530e+00 -2.579590e-01 -1.081880e-02 5.580740e-02 -Si 1.305920e+00 1.376870e+00 1.340910e+00 1.934580e-01 -4.778190e-02 5.004450e-02 -Si 4.128980e+00 4.072870e+00 1.325870e+00 -4.560310e-01 3.463740e-01 2.192100e-01 -Si 6.786770e+00 6.791150e+00 1.374560e+00 -2.350760e-01 -1.407530e-01 -1.045800e-01 -Si 9.469110e+00 9.476100e+00 1.350390e+00 8.111420e-02 4.519390e-01 9.253640e-02 -Si 4.031020e+00 1.375020e+00 4.040390e+00 6.785600e-02 1.674430e-02 3.306500e-01 -Si 6.762460e+00 4.068480e+00 4.090870e+00 -1.349960e-01 3.166220e-01 2.537180e-01 -Si 9.508000e+00 6.805030e+00 4.042820e+00 -1.104830e-01 7.354750e-02 3.121060e-01 -Si 6.755980e+00 1.300200e+00 6.784030e+00 1.047770e-01 3.929170e-01 3.054140e-02 -Si 9.477590e+00 4.060090e+00 6.689480e+00 2.959700e-01 -1.112830e-01 7.244180e-01 -Si 9.522080e+00 1.346980e+00 9.502480e+00 -5.041130e-01 3.681080e-01 1.686320e-01 -Si 1.414400e+00 6.840980e+00 1.339180e+00 1.973400e-01 -8.514120e-01 3.164480e-01 -Si 4.068570e+00 9.551150e+00 1.397720e+00 4.987840e-01 -1.701620e-01 -9.725260e-02 -Si 1.341940e+00 4.027220e+00 4.118430e+00 2.162660e-01 7.812470e-01 -5.602110e-01 -Si 4.110790e+00 6.781130e+00 4.070660e+00 -1.796430e-01 1.209140e-01 -2.710780e-01 -Si 6.840390e+00 9.534140e+00 4.094380e+00 -6.314510e-01 -1.135640e-01 -1.815510e-02 -Si 1.335070e+00 1.317060e+00 6.838530e+00 -3.190540e-01 9.955360e-02 -1.004430e-01 -Si 4.011280e+00 4.044750e+00 6.807210e+00 4.214460e-01 -1.660730e-01 1.255220e-01 -Si 6.759350e+00 6.847970e+00 6.795070e+00 3.875700e-01 -4.711590e-01 -4.360860e-01 -Si 9.491310e+00 9.513570e+00 6.813710e+00 4.504960e-01 8.722320e-02 2.010120e-01 -Si 4.064710e+00 1.320060e+00 9.524400e+00 -1.346630e-01 4.933010e-01 3.935560e-01 -Si 6.830730e+00 4.090820e+00 9.425490e+00 -3.132430e-01 -1.642820e-01 2.033860e-01 -Si 9.527550e+00 6.714530e+00 9.495140e+00 -2.326720e-01 8.093870e-01 2.207440e-02 -Si 1.367160e+00 9.480610e+00 4.050260e+00 -2.993880e-01 2.144450e-01 4.346600e-01 -Si 1.374550e+00 6.805570e+00 6.754480e+00 -2.447350e-01 -1.647030e-01 3.634420e-01 -Si 4.067090e+00 9.477660e+00 6.798090e+00 1.743270e-01 1.243290e-01 -1.017510e-01 -Si 1.349200e+00 4.069650e+00 9.517120e+00 1.000720e-01 1.149780e-01 -5.827800e-01 -Si 4.113040e+00 6.757820e+00 9.464910e+00 -4.909080e-01 4.060940e-01 7.724610e-01 -Si 6.789900e+00 9.504750e+00 9.520270e+00 5.509810e-02 1.788190e-04 2.114950e-01 -Si 1.380910e+00 9.493050e+00 9.549750e+00 -1.392040e-01 -2.941960e-01 -5.281280e-01 -Si 5.465230e+00 1.139730e-02 4.453620e-02 -3.200530e-01 2.003420e-01 -1.690590e-01 -Si 8.174530e+00 2.761120e+00 -3.669150e-02 7.034760e-02 -9.875980e-02 3.788840e-01 -Si 8.120570e+00 2.307410e-02 2.728990e+00 6.065430e-01 4.491990e-02 -4.620890e-01 -Si -2.560350e-02 -1.177400e-02 -1.491110e-02 1.500110e-01 -1.209350e-01 4.202880e-01 -Si 2.689820e+00 2.762440e+00 2.653210e-02 5.237940e-01 -1.000050e+00 -4.756030e-01 -Si 5.462770e+00 5.439770e+00 -4.128250e-02 2.966610e-01 -2.599950e-01 8.486580e-02 -Si 8.116790e+00 8.103330e+00 1.006080e-02 6.749280e-01 -2.395980e-02 -5.349920e-01 -Si 2.645980e+00 2.722460e-02 2.696620e+00 5.068770e-01 -4.173860e-02 6.405020e-02 -Si 5.447980e+00 2.751350e+00 2.713030e+00 -5.303000e-01 -3.098400e-01 1.645650e-01 -Si 8.111970e+00 5.434240e+00 2.747090e+00 4.813090e-01 -1.192430e-02 -3.722800e-01 -Si 5.389490e+00 -1.554750e-02 5.403540e+00 1.137220e-01 9.530880e-03 1.372860e-01 -Si 8.090820e+00 2.683940e+00 5.419780e+00 2.532760e-01 -1.397030e-01 -1.159520e-01 -Si 8.156620e+00 2.204660e-02 8.176330e+00 -3.480530e-01 -5.343880e-01 -2.923080e-01 -Si 8.212480e-02 5.439030e+00 -6.400870e-04 -6.441480e-01 1.803750e-01 2.532820e-01 -Si 2.807230e+00 8.160940e+00 1.148480e-02 -3.685300e-01 -1.202350e-01 -2.980160e-01 -Si 3.320020e-03 2.701770e+00 2.749870e+00 -4.985210e-01 3.660600e-01 -4.480690e-01 -Si 2.746590e+00 5.395960e+00 2.716390e+00 -2.887470e-01 2.635070e-01 6.956980e-02 -Si 5.478690e+00 8.192070e+00 2.728130e+00 -4.224880e-01 -2.946560e-01 1.652310e-01 -Si -1.192290e-02 -1.799380e-02 5.441230e+00 2.474590e-01 -1.657280e-01 -7.319150e-02 -Si 2.645690e+00 2.672670e+00 5.474240e+00 6.431150e-01 2.148500e-02 -2.216250e-01 -Si 5.378800e+00 5.424360e+00 5.467940e+00 6.299430e-01 -4.089870e-02 -6.313110e-02 -Si 8.194450e+00 8.191390e+00 5.443870e+00 -6.409980e-01 -5.651350e-01 -1.495960e-01 -Si 2.726030e+00 -3.958060e-02 8.154380e+00 -2.514300e-01 1.396660e-01 2.817390e-01 -Si 5.421730e+00 2.660400e+00 8.150380e+00 -1.481370e-01 5.479230e-01 -1.518440e-01 -Si 8.184500e+00 5.433970e+00 8.040610e+00 -4.949200e-01 8.803820e-02 5.768820e-01 -Si 1.050930e-02 8.138340e+00 2.683220e+00 -6.719110e-02 1.805510e-01 7.478840e-02 -Si -1.728040e-02 5.458770e+00 5.408430e+00 3.362730e-01 -2.949920e-01 -1.464880e-01 -Si 2.756550e+00 8.131910e+00 5.416540e+00 -3.874690e-01 1.518880e-01 -1.918970e-01 -Si -5.744240e-02 2.721070e+00 8.151840e+00 6.514030e-01 1.260810e-01 -3.774700e-01 -Si 2.705840e+00 5.448490e+00 8.151740e+00 -2.397650e-01 -3.917030e-01 -1.589380e-01 -Si 5.412080e+00 8.146280e+00 8.189010e+00 4.048970e-01 3.628270e-01 -5.754180e-01 -Si 3.110220e-04 8.131850e+00 8.149820e+00 2.643450e-01 1.383730e-01 2.106740e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968193e+02 stress="-2.243742e+02 -2.802548e+02 -3.363856e+02 -1.012190e+03 1.609879e+03 2.344022e+03" pbc="T T T" -Si 6.806260e+00 1.432630e+00 1.363980e+00 -8.034820e-02 -4.814510e-01 -1.806290e-01 -Si 9.555770e+00 4.109720e+00 1.367850e+00 -6.684480e-01 -1.764600e-01 -1.605120e-01 -Si 9.505640e+00 1.335200e+00 4.070890e+00 -3.726500e-01 3.099200e-01 4.465900e-01 -Si 1.309660e+00 1.374010e+00 1.345660e+00 3.152500e-02 2.709980e-02 -7.685690e-03 -Si 4.134590e+00 4.087680e+00 1.337130e+00 -6.143680e-01 1.078290e-01 1.020290e-02 -Si 6.786040e+00 6.805140e+00 1.382680e+00 -1.102920e-01 -3.802590e-01 -2.769590e-01 -Si 9.462140e+00 9.481490e+00 1.342540e+00 2.150230e-01 2.420250e-01 4.490960e-01 -Si 4.027540e+00 1.371690e+00 4.047310e+00 1.823110e-01 -2.807660e-02 2.478940e-01 -Si 6.757630e+00 4.083760e+00 4.088070e+00 -3.818470e-02 4.758620e-02 1.867920e-01 -Si 9.511400e+00 6.809880e+00 4.036320e+00 -1.309910e-01 -1.455910e-01 4.580470e-01 -Si 6.738050e+00 1.300230e+00 6.776870e+00 4.933690e-01 4.914070e-01 3.132220e-01 -Si 9.471870e+00 4.068570e+00 6.679230e+00 2.590000e-01 -1.730530e-01 1.119930e+00 -Si 9.533610e+00 1.337610e+00 9.506680e+00 -8.920330e-01 4.983050e-01 1.061900e-01 -Si 1.407460e+00 6.835090e+00 1.354870e+00 3.754160e-01 -7.165280e-01 -1.228950e-01 -Si 4.060410e+00 9.568030e+00 1.407000e+00 6.743520e-01 -6.343500e-01 -4.465520e-01 -Si 1.346880e+00 4.026690e+00 4.124680e+00 5.346240e-02 8.633290e-01 -7.130860e-01 -Si 4.110030e+00 6.777490e+00 4.063270e+00 -1.108170e-01 1.791680e-01 -8.208170e-02 -Si 6.828400e+00 9.541020e+00 4.098320e+00 -2.251650e-01 -3.372080e-01 8.331030e-02 -Si 1.337170e+00 1.300610e+00 6.846090e+00 -3.722530e-01 6.527180e-01 -3.298770e-01 -Si 4.011230e+00 4.021090e+00 6.820220e+00 4.493420e-01 3.852570e-01 -3.100400e-01 -Si 6.757020e+00 6.844940e+00 6.783150e+00 4.820980e-01 -5.079050e-01 -8.732640e-02 -Si 9.504010e+00 9.518370e+00 6.814570e+00 2.519470e-01 -2.374850e-02 2.727300e-01 -Si 4.066660e+00 1.308600e+00 9.522260e+00 -8.919780e-02 8.800330e-01 2.103040e-01 -Si 6.834540e+00 4.077880e+00 9.413190e+00 -4.306920e-01 7.220470e-02 4.589660e-01 -Si 9.523240e+00 6.722480e+00 9.482530e+00 -7.955340e-02 6.809720e-01 2.803790e-01 -Si 1.365100e+00 9.481090e+00 4.047900e+00 -1.194540e-01 1.264930e-01 5.264920e-01 -Si 1.365840e+00 6.814820e+00 6.750680e+00 -1.375840e-01 -3.500270e-01 4.447880e-01 -Si 4.066440e+00 9.475600e+00 6.785970e+00 3.149160e-01 2.251420e-01 1.859560e-01 -Si 1.362230e+00 4.073250e+00 9.524810e+00 -1.643080e-01 -5.861200e-02 -6.993780e-01 -Si 4.108850e+00 6.764030e+00 9.483940e+00 -3.512530e-01 8.222910e-02 2.029750e-01 -Si 6.791470e+00 9.511790e+00 9.528130e+00 8.192960e-02 -2.201130e-01 1.708500e-01 -Si 1.371270e+00 9.488500e+00 9.534820e+00 -1.541210e-02 -2.549270e-03 -3.118790e-01 -Si 5.453640e+00 1.606780e-02 3.311270e-02 -8.627100e-02 1.322560e-01 1.214460e-01 -Si 8.160900e+00 2.754430e+00 -3.694820e-02 5.774980e-01 -3.286060e-02 3.179230e-01 -Si 8.119130e+00 3.167200e-02 2.731050e+00 5.228990e-01 -2.193410e-01 -5.821870e-01 -Si -4.160600e-02 -1.666000e-02 -9.437720e-03 5.934450e-01 -1.135980e-01 3.289840e-01 -Si 2.703440e+00 2.755460e+00 2.024980e-02 4.811440e-01 -8.607860e-01 -2.077170e-01 -Si 5.470310e+00 5.433800e+00 -3.970320e-02 3.404390e-01 -1.082550e-01 1.071680e-01 -Si 8.131100e+00 8.099740e+00 8.949660e-03 3.535170e-01 1.208630e-01 -5.345020e-01 -Si 2.654290e+00 1.691060e-02 2.692360e+00 2.482850e-01 2.351480e-01 3.110710e-01 -Si 5.437600e+00 2.750090e+00 2.711330e+00 -2.741180e-01 -2.988850e-01 2.187300e-01 -Si 8.119730e+00 5.429150e+00 2.735910e+00 4.487490e-01 1.229270e-01 -2.707540e-01 -Si 5.403680e+00 -1.435720e-02 5.410470e+00 -3.042300e-01 9.234670e-03 -2.877930e-02 -Si 8.087140e+00 2.691390e+00 5.423750e+00 2.292710e-01 -3.334460e-01 -3.933530e-01 -Si 8.153180e+00 1.028030e-02 8.179470e+00 -2.963470e-01 -2.237650e-01 -4.133160e-01 -Si 7.989240e-02 5.441620e+00 -2.441660e-03 -6.033290e-01 1.686470e-01 2.876350e-01 -Si 2.803990e+00 8.158890e+00 -7.050930e-03 -5.324480e-01 6.693660e-02 2.708980e-01 -Si -1.986970e-02 2.712850e+00 2.749130e+00 1.913590e-01 3.169280e-03 -2.923300e-01 -Si 2.746320e+00 5.408230e+00 2.718930e+00 -3.361010e-01 2.157710e-02 1.328810e-01 -Si 5.476010e+00 8.191870e+00 2.737150e+00 -5.165160e-01 -9.634670e-02 3.093350e-02 -Si -6.019050e-03 -1.835260e-02 5.446560e+00 2.102690e-01 -2.013840e-01 -2.553000e-01 -Si 2.650510e+00 2.678970e+00 5.470790e+00 4.818710e-01 -3.206990e-01 -1.571010e-02 -Si 5.383920e+00 5.428700e+00 5.465310e+00 3.030780e-01 -2.279420e-01 4.947270e-02 -Si 8.202720e+00 8.179740e+00 5.461540e+00 -7.303400e-01 -2.272120e-01 -5.457560e-01 -Si 2.724360e+00 -1.985850e-02 8.148210e+00 -1.655150e-01 -4.494390e-01 3.501240e-01 -Si 5.417670e+00 2.677410e+00 8.143840e+00 -1.158240e-01 -2.461880e-02 4.439880e-02 -Si 8.176450e+00 5.441690e+00 8.057140e+00 -4.159590e-01 -4.218240e-02 1.274920e-01 -Si 2.082550e-02 8.129720e+00 2.687200e+00 -3.536160e-01 5.035690e-01 -5.172910e-02 -Si -2.088600e-02 5.452170e+00 5.414080e+00 3.963980e-01 -7.374440e-02 -3.500030e-01 -Si 2.765960e+00 8.127390e+00 5.414880e+00 -6.009570e-01 2.085050e-01 -3.089670e-01 -Si -6.059090e-02 2.722440e+00 8.153370e+00 7.860300e-01 1.706470e-01 -3.971110e-01 -Si 2.697820e+00 5.432440e+00 8.140960e+00 -3.279230e-02 1.248090e-02 7.166150e-02 -Si 5.428110e+00 8.145160e+00 8.188300e+00 8.768240e-02 3.982610e-01 -5.292770e-01 -Si -2.173080e-03 8.137950e+00 8.155930e+00 2.507400e-01 4.449850e-02 -3.984530e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966924e+02 stress="-3.784414e+02 -3.868378e+02 -4.260421e+02 -5.408445e+02 1.025631e+03 1.746837e+03" pbc="T T T" -Si 6.816170e+00 1.425850e+00 1.352900e+00 -4.799650e-01 -3.842790e-01 1.013320e-02 -Si 9.569870e+00 4.094920e+00 1.374140e+00 -1.070650e+00 7.680150e-02 -5.255110e-01 -Si 9.504490e+00 1.324940e+00 4.061980e+00 -3.809020e-01 5.423970e-01 7.015360e-01 -Si 1.313710e+00 1.371370e+00 1.350350e+00 -7.114960e-02 8.241470e-02 -4.733490e-02 -Si 4.134980e+00 4.103370e+00 1.348490e+00 -6.879510e-01 -1.778970e-01 -1.927310e-01 -Si 6.784410e+00 6.815920e+00 1.388450e+00 6.612500e-02 -5.213960e-01 -4.184190e-01 -Si 9.457020e+00 9.488940e+00 1.338460e+00 3.580500e-01 -9.262770e-03 6.636190e-01 -Si 4.025600e+00 1.368100e+00 4.056340e+00 2.800910e-01 -9.183860e-02 1.430290e-01 -Si 6.752500e+00 4.099440e+00 4.086830e+00 1.045670e-01 -2.448400e-01 4.642130e-02 -Si 9.513690e+00 6.813520e+00 4.033680e+00 -1.285830e-01 -3.187970e-01 5.074390e-01 -Si 6.724300e+00 1.304420e+00 6.772330e+00 7.848370e-01 4.961350e-01 5.062430e-01 -Si 9.468360e+00 4.075590e+00 6.678450e+00 2.022850e-01 -2.045730e-01 1.306840e+00 -Si 9.537640e+00 1.332460e+00 9.511740e+00 -1.058630e+00 5.285530e-01 -7.749590e-03 -Si 1.403660e+00 6.823150e+00 1.369550e+00 4.228950e-01 -4.400330e-01 -4.949200e-01 -Si 4.057930e+00 9.579550e+00 1.412510e+00 6.961140e-01 -9.798120e-01 -7.055820e-01 -Si 1.352290e+00 4.033430e+00 4.124880e+00 -8.052970e-02 7.538920e-01 -7.607200e-01 -Si 4.108290e+00 6.775360e+00 4.055210e+00 -6.713780e-02 1.949910e-01 1.470800e-01 -Si 6.814470e+00 9.545060e+00 4.102920e+00 1.829350e-01 -4.807000e-01 1.037000e-01 -Si 1.336160e+00 1.289650e+00 6.850850e+00 -3.058230e-01 1.042900e+00 -5.287190e-01 -Si 4.015000e+00 4.000710e+00 6.830610e+00 4.271210e-01 8.789830e-01 -6.836980e-01 -Si 6.758760e+00 6.837610e+00 6.770470e+00 4.855330e-01 -4.730860e-01 2.530260e-01 -Si 9.518820e+00 9.522930e+00 6.817710e+00 -7.699410e-03 -1.774000e-01 2.403530e-01 -Si 4.067880e+00 1.304540e+00 9.521870e+00 -1.847020e-03 1.055270e+00 -4.240820e-02 -Si 6.834720e+00 4.065530e+00 9.404800e+00 -4.633090e-01 2.562170e-01 6.744830e-01 -Si 9.518260e+00 6.736210e+00 9.472280e+00 8.317420e-02 4.547260e-01 4.588720e-01 -Si 1.362020e+00 9.482650e+00 4.049960e+00 6.816080e-02 4.583210e-02 4.827390e-01 -Si 1.355970e+00 6.821100e+00 6.750650e+00 -3.583160e-03 -4.782550e-01 4.338470e-01 -Si 4.068420e+00 9.475450e+00 6.775410e+00 3.454050e-01 2.956980e-01 4.168340e-01 -Si 1.373890e+00 4.076360e+00 9.526630e+00 -3.747140e-01 -2.254670e-01 -6.502230e-01 -Si 4.101680e+00 6.770980e+00 9.504690e+00 -1.514040e-01 -2.122680e-01 -3.981590e-01 -Si 6.793730e+00 9.516970e+00 9.537410e+00 8.038490e-02 -3.807340e-01 6.890410e-02 -Si 1.361500e+00 9.483900e+00 9.517260e+00 1.000480e-01 2.613310e-01 -1.546150e-02 -Si 5.441310e+00 2.185520e-02 2.267670e-02 1.508590e-01 3.743340e-02 3.351260e-01 -Si 8.152080e+00 2.747460e+00 -3.449450e-02 8.807630e-01 4.013720e-02 2.282640e-01 -Si 8.122100e+00 3.840700e-02 2.728200e+00 3.319370e-01 -4.545910e-01 -5.531720e-01 -Si -5.260510e-02 -2.248740e-02 -1.196690e-03 9.070050e-01 -5.841440e-02 1.568220e-01 -Si 2.721090e+00 2.741230e+00 1.219990e-02 2.900490e-01 -5.293980e-01 8.287790e-02 -Si 5.480680e+00 5.426900e+00 -3.719670e-02 2.469150e-01 5.240610e-02 1.386230e-01 -Si 8.148410e+00 8.097190e+00 3.359980e-03 -2.236200e-02 2.845120e-01 -3.783980e-01 -Si 2.664750e+00 8.554920e-03 2.690720e+00 4.103690e-03 4.267090e-01 4.995340e-01 -Si 5.424900e+00 2.746310e+00 2.711490e+00 1.788000e-02 -2.432810e-01 2.262570e-01 -Si 8.131280e+00 5.425090e+00 2.722450e+00 3.192460e-01 2.266240e-01 -9.973170e-02 -Si 5.415340e+00 -1.306290e-02 5.417190e+00 -6.178430e-01 4.302920e-02 -1.467960e-01 -Si 8.085420e+00 2.696070e+00 5.424450e+00 1.962040e-01 -4.050430e-01 -5.262950e-01 -Si 8.147220e+00 -3.376840e-03 8.179120e+00 -2.084810e-01 1.297480e-01 -4.423410e-01 -Si 7.252490e-02 5.445600e+00 -1.828730e-03 -4.975150e-01 9.331560e-02 2.443780e-01 -Si 2.796210e+00 8.157390e+00 -2.330570e-02 -6.318050e-01 2.163140e-01 7.766840e-01 -Si -4.147490e-02 2.723990e+00 2.745900e+00 8.003270e-01 -3.125860e-01 -9.793990e-02 -Si 2.743240e+00 5.420720e+00 2.722570e+00 -2.891040e-01 -1.827950e-01 1.533500e-01 -Si 5.468960e+00 8.190800e+00 2.746410e+00 -5.069010e-01 5.467950e-02 -1.335790e-01 -Si 1.636810e-03 -2.038320e-02 5.449760e+00 9.816430e-02 -1.567690e-01 -3.638160e-01 -Si 2.659410e+00 2.682610e+00 5.467170e+00 2.456750e-01 -5.216340e-01 1.380120e-01 -Si 5.391620e+00 5.431130e+00 5.463090e+00 -4.919680e-02 -3.440200e-01 1.280960e-01 -Si 8.204810e+00 8.166160e+00 5.474610e+00 -6.929300e-01 1.341650e-01 -8.205800e-01 -Si 2.721290e+00 -3.877130e-03 8.145000e+00 -5.979610e-02 -8.726320e-01 3.473400e-01 -Si 5.412630e+00 2.694250e+00 8.137670e+00 -5.767050e-02 -5.313780e-01 2.355920e-01 -Si 8.164890e+00 5.449060e+00 8.074820e+00 -2.580680e-01 -1.638000e-01 -2.464650e-01 -Si 2.816900e-02 8.125330e+00 2.690770e+00 -5.500980e-01 6.964890e-01 -1.323710e-01 -Si -2.114930e-02 5.444920e+00 5.416810e+00 3.699470e-01 1.306740e-01 -4.290470e-01 -Si 2.770280e+00 8.124630e+00 5.410650e+00 -7.174780e-01 2.221090e-01 -3.045400e-01 -Si -5.710670e-02 2.725240e+00 8.151560e+00 7.560460e-01 1.566100e-01 -3.198910e-01 -Si 2.689530e+00 5.416490e+00 8.130780e+00 2.113600e-01 4.043570e-01 2.806420e-01 -Si 5.444900e+00 8.147390e+00 8.183100e+00 -2.227270e-01 3.228120e-01 -3.974410e-01 -Si -2.528940e-03 8.144430e+00 8.161700e+00 2.016450e-01 -6.128610e-02 -2.726550e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966003e+02 stress="-4.769756e+02 -4.303332e+02 -4.733921e+02 1.173247e+02 1.794068e+02 5.817440e+02" pbc="T T T" -Si 6.822070e+00 1.415820e+00 1.341910e+00 -7.346940e-01 -2.195430e-01 2.062830e-01 -Si 9.574940e+00 4.080740e+00 1.376030e+00 -1.232810e+00 2.946930e-01 -7.402290e-01 -Si 9.500150e+00 1.319230e+00 4.058950e+00 -2.763640e-01 6.339720e-01 7.636400e-01 -Si 1.317220e+00 1.369420e+00 1.354660e+00 -8.089610e-02 1.019050e-01 -6.370650e-02 -Si 4.129560e+00 4.117550e+00 1.358230e+00 -6.399340e-01 -4.491700e-01 -3.437160e-01 -Si 6.783340e+00 6.822320e+00 1.390680e+00 2.387340e-01 -5.342860e-01 -4.893970e-01 -Si 9.454970e+00 9.496320e+00 1.339920e+00 4.761270e-01 -2.348730e-01 6.782260e-01 -Si 4.026050e+00 1.363740e+00 4.066590e+00 3.335840e-01 -1.355480e-01 2.814180e-02 -Si 6.748280e+00 4.113040e+00 4.085960e+00 2.546190e-01 -4.990380e-01 -1.290480e-01 -Si 9.514900e+00 6.814480e+00 4.035320e+00 -1.037070e-01 -3.955640e-01 4.527320e-01 -Si 6.717180e+00 1.312800e+00 6.772040e+00 9.206230e-01 4.067110e-01 5.511820e-01 -Si 9.466580e+00 4.080860e+00 6.688710e+00 1.489110e-01 -2.188200e-01 1.223510e+00 -Si 9.532770e+00 1.331770e+00 9.516720e+00 -9.526610e-01 4.597900e-01 -1.596480e-01 -Si 1.403370e+00 6.807490e+00 1.380090e+00 3.151090e-01 -7.709230e-02 -7.159230e-01 -Si 4.061310e+00 9.582810e+00 1.412070e+00 5.460180e-01 -1.112860e+00 -8.116040e-01 -Si 1.357070e+00 4.046530e+00 4.118640e+00 -1.543380e-01 4.606910e-01 -6.700800e-01 -Si 4.105940e+00 6.774870e+00 4.048410e+00 -6.248860e-02 1.719940e-01 3.677380e-01 -Si 6.802040e+00 9.545050e+00 4.108340e+00 4.858660e-01 -5.051740e-01 2.490430e-02 -Si 1.332590e+00 1.287460e+00 6.851120e+00 -1.436240e-01 1.167050e+00 -6.439530e-01 -Si 4.022400e+00 3.987740e+00 6.835250e+00 3.402010e-01 1.193150e+00 -8.963240e-01 -Si 6.764610e+00 6.826260e+00 6.759900e+00 3.873220e-01 -3.576270e-01 5.031370e-01 -Si 9.533560e+00 9.525980e+00 6.822820e+00 -2.859730e-01 -3.236970e-01 9.743010e-02 -Si 4.069080e+00 1.309360e+00 9.521140e+00 8.430730e-02 9.653430e-01 -2.699700e-01 -Si 6.830980e+00 4.055310e+00 9.402140e+00 -3.988200e-01 3.543840e-01 8.124210e-01 -Si 9.513970e+00 6.753800e+00 9.465890e+00 2.072910e-01 1.735780e-01 5.257230e-01 -Si 1.359490e+00 9.484640e+00 4.056080e+00 2.070370e-01 -4.695680e-03 3.144680e-01 -Si 1.346080e+00 6.823330e+00 6.754270e+00 1.482690e-01 -5.289110e-01 3.307290e-01 -Si 4.073270e+00 9.477800e+00 6.768350e+00 2.514350e-01 3.006860e-01 5.378650e-01 -Si 1.382400e+00 4.077570e+00 9.522960e+00 -4.828950e-01 -3.366820e-01 -4.461610e-01 -Si 4.093220e+00 6.776190e+00 9.522110e+00 6.309530e-02 -3.883450e-01 -8.718560e-01 -Si 6.796650e+00 9.518960e+00 9.547240e+00 4.121950e-02 -4.376320e-01 -8.492300e-02 -Si 1.352570e+00 9.481480e+00 9.499590e+00 1.930510e-01 4.253590e-01 3.072680e-01 -Si 5.430240e+00 2.795070e-02 1.502630e-02 3.428380e-01 -7.587320e-02 4.198720e-01 -Si 8.150610e+00 2.740830e+00 -3.009310e-02 8.929020e-01 9.794120e-02 1.206850e-01 -Si 8.127880e+00 4.129730e-02 2.720720e+00 8.065330e-02 -6.066960e-01 -3.761440e-01 -Si -5.596490e-02 -2.878030e-02 8.362570e-03 1.010960e+00 4.738570e-02 -5.544750e-02 -Si 2.741130e+00 2.722530e+00 4.824330e-03 -3.403360e-02 -8.782590e-02 3.213600e-01 -Si 5.493070e+00 5.420440e+00 -3.350430e-02 2.374920e-02 1.910440e-01 1.632930e-01 -Si 8.165550e+00 8.097070e+00 -5.393290e-03 -3.621810e-01 4.214210e-01 -1.023280e-01 -Si 2.675290e+00 3.771280e-03 2.693290e+00 -1.700530e-01 4.890190e-01 5.691540e-01 -Si 5.412330e+00 2.740450e+00 2.713550e+00 2.782450e-01 -1.565180e-01 1.838670e-01 -Si 8.145500e+00 5.422950e+00 2.708170e+00 1.131790e-01 2.823890e-01 1.103550e-01 -Si 5.421820e+00 -1.138730e-02 5.422700e+00 -7.398610e-01 9.300960e-02 -1.839310e-01 -Si 8.085390e+00 2.697380e+00 5.420770e+00 1.626050e-01 -3.292290e-01 -4.639500e-01 -Si 8.139480e+00 -1.595270e-02 8.175040e+00 -9.520990e-02 4.371820e-01 -3.674990e-01 -Si 6.092240e-02 5.450350e+00 8.292290e-04 -3.386040e-01 -3.583070e-02 1.262720e-01 -Si 2.783100e+00 8.157680e+00 -3.303630e-02 -6.146430e-01 2.763840e-01 1.078550e+00 -Si -5.636710e-02 2.732530e+00 2.741810e+00 1.186120e+00 -5.114300e-01 7.438310e-02 -Si 2.737730e+00 5.431690e+00 2.727490e+00 -1.621420e-01 -3.131690e-01 1.090760e-01 -Si 5.457670e+00 8.190130e+00 2.754520e+00 -3.628180e-01 1.094520e-01 -3.005240e-01 -Si 1.009620e-02 -2.370720e-02 5.449890e+00 -6.896810e-02 -3.875270e-02 -3.755280e-01 -Si 2.670420e+00 2.681930e+00 5.464650e+00 -7.727500e-03 -5.111850e-01 1.834310e-01 -Si 5.398960e+00 5.430680e+00 5.461920e+00 -3.141830e-01 -3.550750e-01 1.383820e-01 -Si 8.201030e+00 8.153670e+00 5.480760e+00 -5.400030e-01 4.244100e-01 -9.140660e-01 -Si 2.717690e+00 4.805980e-03 8.144720e+00 4.188120e-02 -1.022950e+00 2.737340e-01 -Si 5.407110e+00 2.706680e+00 8.133480e+00 3.050430e-02 -8.389920e-01 3.630290e-01 -Si 8.151140e+00 5.455050e+00 8.090510e+00 -4.585390e-02 -2.566410e-01 -4.519500e-01 -Si 3.089020e-02 8.126790e+00 2.693250e+00 -6.044410e-01 7.003840e-01 -1.401610e-01 -Si -1.829460e-02 5.438740e+00 5.415960e+00 2.608540e-01 2.703200e-01 -3.600770e-01 -Si 2.768530e+00 8.123750e+00 5.403910e+00 -7.086700e-01 1.963020e-01 -1.560950e-01 -Si -4.725440e-02 2.729330e+00 8.147060e+00 5.518120e-01 7.261110e-02 -1.591170e-01 -Si 2.683050e+00 5.403930e+00 8.122960e+00 4.287230e-01 6.913760e-01 4.187850e-01 -Si 5.459830e+00 8.152310e+00 8.174530e+00 -4.671830e-01 1.484760e-01 -2.090520e-01 -Si -1.163200e-03 8.150390e+00 8.165190e+00 1.379330e-01 -1.586790e-01 -4.272160e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966489e+02 stress="-4.343302e+02 -3.454696e+02 -4.141050e+02 7.197638e+02 -6.159601e+02 -7.312925e+02" pbc="T T T" -Si 6.821800e+00 1.403930e+00 1.332670e+00 -7.894020e-01 -2.083310e-02 3.779510e-01 -Si 9.569620e+00 4.069050e+00 1.371700e+00 -1.117630e+00 4.437990e-01 -7.435330e-01 -Si 9.493500e+00 1.318860e+00 4.062350e+00 -8.709470e-02 5.747830e-01 6.262070e-01 -Si 1.320110e+00 1.368300e+00 1.358430e+00 1.552380e-03 7.831810e-02 -5.853890e-02 -Si 4.118720e+00 4.127930e+00 1.365080e+00 -4.660580e-01 -6.490670e-01 -4.104050e-01 -Si 6.784280e+00 6.824220e+00 1.388770e+00 3.558450e-01 -4.270720e-01 -4.654140e-01 -Si 9.456950e+00 9.501750e+00 1.347080e+00 5.356170e-01 -3.779410e-01 4.948350e-01 -Si 4.029310e+00 1.358250e+00 4.077080e+00 3.265900e-01 -1.274930e-01 -8.356970e-02 -Si 6.746220e+00 4.122420e+00 4.083990e+00 3.715290e-01 -6.636040e-01 -2.897750e-01 -Si 9.515230e+00 6.812140e+00 4.040790e+00 -6.174530e-02 -3.548130e-01 3.103610e-01 -Si 6.717830e+00 1.324610e+00 6.776360e+00 8.761580e-01 2.423810e-01 4.338650e-01 -Si 9.466110e+00 4.084250e+00 6.709270e+00 1.162750e-01 -2.242270e-01 8.723450e-01 -Si 9.519900e+00 1.334980e+00 9.520310e+00 -5.911900e-01 3.103290e-01 -3.142200e-01 -Si 1.405690e+00 6.791170e+00 1.384620e+00 6.604990e-02 2.924850e-01 -7.446840e-01 -Si 4.069270e+00 9.576680e+00 1.404790e+00 2.520290e-01 -9.932230e-01 -7.344520e-01 -Si 1.360560e+00 4.063490e+00 4.106750e+00 -1.570380e-01 4.737740e-02 -4.405190e-01 -Si 4.103040e+00 6.775850e+00 4.044720e+00 -9.438680e-02 1.233770e-01 5.322700e-01 -Si 6.793650e+00 9.540800e+00 4.113910e+00 6.076720e-01 -4.061830e-01 -1.361920e-01 -Si 1.327820e+00 1.295080e+00 6.845950e+00 6.857760e-02 9.991030e-01 -6.398540e-01 -Si 4.032660e+00 3.984840e+00 6.832340e+00 1.879970e-01 1.255050e+00 -8.939610e-01 -Si 6.773710e+00 6.811900e+00 6.753560e+00 1.988590e-01 -1.710430e-01 6.145400e-01 -Si 9.545860e+00 9.526280e+00 6.828720e+00 -5.378440e-01 -4.116430e-01 -1.288730e-01 -Si 4.070980e+00 1.322290e+00 9.518170e+00 1.267000e-01 6.261690e-01 -3.920460e-01 -Si 6.823880e+00 4.048080e+00 9.406390e+00 -2.538430e-01 3.618950e-01 8.508870e-01 -Si 9.511400e+00 6.772880e+00 9.463930e+00 2.579550e-01 -1.136670e-01 4.780090e-01 -Si 1.358680e+00 9.486610e+00 4.064840e+00 2.581760e-01 -1.327100e-02 6.689720e-02 -Si 1.337470e+00 6.821080e+00 6.760690e+00 3.009100e-01 -4.985010e-01 1.612800e-01 -Si 4.080200e+00 9.482670e+00 6.765810e+00 5.576450e-02 2.231220e-01 5.278160e-01 -Si 1.386860e+00 4.075960e+00 9.515540e+00 -4.744360e-01 -3.609000e-01 -1.394900e-01 -Si 4.085290e+00 6.778180e+00 9.532220e+00 2.466860e-01 -3.965010e-01 -1.096300e+00 -Si 6.799900e+00 9.517280e+00 9.556330e+00 -3.361600e-02 -3.764580e-01 -2.661730e-01 -Si 1.345270e+00 9.482610e+00 9.484540e+00 2.558210e-01 4.523910e-01 5.921120e-01 -Si 5.422070e+00 3.339120e-02 1.087810e-02 4.585190e-01 -1.936830e-01 3.601430e-01 -Si 8.156600e+00 2.735010e+00 -2.466030e-02 6.109860e-01 1.203650e-01 6.308050e-03 -Si 8.134360e+00 3.906260e-02 2.710080e+00 -1.679200e-01 -6.392200e-01 -9.470470e-02 -Si -5.081060e-02 -3.463510e-02 1.745060e-02 8.802510e-01 1.964480e-01 -2.609430e-01 -Si 2.760830e+00 2.703080e+00 1.289180e-04 -4.307120e-01 3.617090e-01 4.490460e-01 -Si 5.505600e+00 5.415590e+00 -2.842630e-02 -2.851020e-01 2.858230e-01 1.647980e-01 -Si 8.179670e+00 8.100530e+00 -1.498990e-02 -5.926280e-01 4.969440e-01 2.231250e-01 -Si 2.684440e+00 3.086200e-03 2.700640e+00 -2.399320e-01 4.100390e-01 4.890180e-01 -Si 5.402080e+00 2.733260e+00 2.717160e+00 4.527800e-01 -5.365170e-02 1.000190e-01 -Si 8.160680e+00 5.423190e+00 2.694830e+00 -1.337700e-01 2.831890e-01 3.141030e-01 -Si 5.422120e+00 -8.918540e-03 5.426700e+00 -6.342040e-01 1.351730e-01 -1.346290e-01 -Si 8.086760e+00 2.695950e+00 5.413240e+00 1.385860e-01 -1.234840e-01 -2.159780e-01 -Si 8.130940e+00 -2.486190e-02 8.167870e+00 3.154840e-02 6.223890e-01 -2.064210e-01 -Si 4.643380e-02 5.454770e+00 4.535200e-03 -1.488680e-01 -1.922380e-01 -4.268840e-02 -Si 2.764800e+00 8.160270e+00 -3.371200e-02 -4.564340e-01 2.231850e-01 1.090540e+00 -Si -6.128510e-02 2.736780e+00 2.738310e+00 1.275210e+00 -5.652230e-01 1.717160e-01 -Si 2.730850e+00 5.440030e+00 2.733290e+00 8.910790e-03 -3.562880e-01 -1.187650e-05 -Si 5.443340e+00 8.190320e+00 2.760070e+00 -9.268850e-02 5.085920e-02 -4.407430e-01 -Si 1.794920e-02 -2.733470e-02 5.446870e+00 -2.555020e-01 1.197950e-01 -2.909970e-01 -Si 2.681380e+00 2.677010e+00 5.463620e+00 -2.191130e-01 -2.833150e-01 1.012500e-01 -Si 5.403730e+00 5.427260e+00 5.461870e+00 -4.120670e-01 -2.560150e-01 6.380560e-02 -Si 8.192670e+00 8.144730e+00 5.479200e+00 -3.050920e-01 5.731190e-01 -8.123430e-01 -Si 2.714440e+00 4.919310e-03 8.146750e+00 1.172840e-01 -8.729460e-01 1.452130e-01 -Si 5.401880e+00 2.712090e+00 8.132340e+00 1.440970e-01 -8.710280e-01 3.877500e-01 -Si 8.137020e+00 5.458860e+00 8.102460e+00 1.878380e-01 -3.102510e-01 -4.470500e-01 -Si 2.853290e-02 8.134120e+00 2.694580e+00 -5.019290e-01 5.073480e-01 -7.105930e-02 -Si -1.324060e-02 5.434820e+00 5.412110e+00 9.471030e-02 3.140180e-01 -1.618540e-01 -Si 2.760770e+00 8.124540e+00 5.395920e+00 -5.758080e-01 1.452440e-01 1.128300e-01 -Si -3.276070e-02 2.734010e+00 8.141240e+00 2.117910e-01 -6.746830e-02 5.238380e-02 -Si 2.680180e+00 5.397200e+00 8.118660e+00 5.630910e-01 8.095730e-01 4.579760e-01 -Si 5.470820e+00 8.158470e+00 8.164170e+00 -6.037390e-01 -8.376400e-02 -5.289720e-03 -Si 1.389700e-03 8.155010e+00 8.165090e+00 7.742390e-02 -2.307830e-01 -4.666890e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967792e+02 stress="-3.337688e+02 -2.315066e+02 -3.153280e+02 1.079025e+03 -1.145540e+03 -1.713056e+03" pbc="T T T" -Si 6.814900e+00 1.391850e+00 1.326650e+00 -6.455510e-01 1.662330e-01 4.969830e-01 -Si 9.554890e+00 4.061100e+00 1.361150e+00 -7.521850e-01 5.023930e-01 -5.317860e-01 -Si 9.486120e+00 1.323330e+00 4.071010e+00 1.308560e-01 3.945590e-01 3.298250e-01 -Si 1.323050e+00 1.367840e+00 1.361720e+00 1.454930e-01 1.751680e-02 -3.830680e-02 -Si 4.103960e+00 4.132800e+00 1.368470e+00 -1.962210e-01 -7.419120e-01 -3.822470e-01 -Si 6.788220e+00 6.822510e+00 1.382930e+00 3.832510e-01 -2.400120e-01 -3.465020e-01 -Si 9.463480e+00 9.504010e+00 1.358380e+00 5.156720e-01 -4.036620e-01 1.703390e-01 -Si 4.035330e+00 1.351710e+00 4.086870e+00 2.588530e-01 -5.525180e-02 -1.791660e-01 -Si 6.747300e+00 4.126180e+00 4.079580e+00 4.250160e-01 -7.104980e-01 -3.856570e-01 -Si 9.515030e+00 6.806820e+00 4.048890e+00 -1.450770e-02 -2.083260e-01 1.145360e-01 -Si 6.725890e+00 1.338480e+00 6.784320e+00 6.689250e-01 3.399110e-02 1.915570e-01 -Si 9.466650e+00 4.085730e+00 6.737200e+00 1.101030e-01 -2.194660e-01 3.291840e-01 -Si 9.502080e+00 1.340820e+00 9.521250e+00 -5.994460e-02 1.120210e-01 -4.223870e-01 -Si 1.408520e+00 6.777310e+00 1.382890e+00 -2.670440e-01 5.852780e-01 -5.890590e-01 -Si 4.079340e+00 9.562190e+00 1.391320e+00 -1.150770e-01 -6.490230e-01 -4.834150e-01 -Si 1.362750e+00 4.080840e+00 4.091150e+00 -1.007470e-01 -3.829350e-01 -1.113140e-01 -Si 4.099310e+00 6.777880e+00 4.045540e+00 -1.446190e-01 6.917050e-02 6.034890e-01 -Si 6.790330e+00 9.533120e+00 4.118290e+00 5.280380e-01 -2.137670e-01 -3.296150e-01 -Si 1.323640e+00 1.311110e+00 6.835380e+00 2.743220e-01 5.947080e-01 -5.077790e-01 -Si 4.044510e+00 3.992530e+00 6.821910e+00 -1.021010e-02 1.060500e+00 -6.783910e-01 -Si 6.784490e+00 6.796100e+00 6.752380e+00 -4.507180e-02 5.933180e-02 5.759030e-01 -Si 9.553580e+00 9.523130e+00 6.833490e+00 -7.232440e-01 -4.048100e-01 -3.832110e-01 -Si 4.073910e+00 1.340480e+00 9.511930e+00 1.024320e-01 1.197190e-01 -3.690850e-01 -Si 6.814630e+00 4.043900e+00 9.417880e+00 -6.793590e-02 3.010670e-01 7.835630e-01 -Si 9.510990e+00 6.791010e+00 9.466020e+00 2.238950e-01 -3.615470e-01 3.441760e-01 -Si 1.360010e+00 9.488500e+00 4.074160e+00 2.106710e-01 1.674250e-02 -1.939500e-01 -Si 1.331420e+00 6.814600e+00 6.768470e+00 4.279640e-01 -3.958430e-01 -2.942500e-02 -Si 4.087580e+00 9.489400e+00 6.767730e+00 -1.898190e-01 7.142340e-02 4.033380e-01 -Si 1.387300e+00 4.071310e+00 9.506940e+00 -3.679920e-01 -2.892340e-01 1.888170e-01 -Si 4.079420e+00 6.776880e+00 9.533140e+00 3.594200e-01 -2.404830e-01 -1.021670e+00 -Si 6.802850e+00 9.512440e+00 9.563130e+00 -1.284420e-01 -2.159370e-01 -4.443910e-01 -Si 1.340150e+00 9.487530e+00 9.474500e+00 2.863780e-01 3.462080e-01 7.776840e-01 -Si 5.417760e+00 3.717830e-02 9.736850e-03 4.825170e-01 -2.971540e-01 1.805810e-01 -Si 8.167690e+00 2.730200e+00 -1.916590e-02 1.149410e-01 9.710660e-02 -9.718500e-02 -Si 8.139440e+00 3.143220e-02 2.698640e+00 -3.488180e-01 -5.401560e-01 2.213190e-01 -Si -3.823900e-02 -3.878640e-02 2.433300e-02 5.506390e-01 3.677240e-01 -4.168930e-01 -Si 2.776840e+00 2.686670e+00 -8.068160e-04 -8.096310e-01 7.232330e-01 4.419880e-01 -Si 5.515670e+00 5.413150e+00 -2.195520e-02 -6.138850e-01 3.261340e-01 1.354000e-01 -Si 8.188790e+00 8.108190e+00 -2.269540e-02 -6.745500e-01 4.916190e-01 5.134430e-01 -Si 2.691610e+00 5.837730e-03 2.712090e+00 -1.997720e-01 2.126150e-01 2.675690e-01 -Si 5.395640e+00 2.725610e+00 2.721610e+00 5.122250e-01 5.122340e-02 -7.415110e-03 -Si 8.174700e+00 5.425830e+00 2.684150e+00 -3.790370e-01 2.306740e-01 4.648470e-01 -Si 5.417110e+00 -5.311260e-03 5.429580e+00 -3.293740e-01 1.459960e-01 -2.353440e-02 -Si 8.089340e+00 2.693510e+00 5.403940e+00 1.351540e-01 1.557180e-01 1.452690e-01 -Si 8.122670e+00 -2.854130e-02 8.158960e+00 1.586630e-01 6.468700e-01 -2.074680e-03 -Si 3.066910e-02 5.457550e+00 7.864490e-03 4.427960e-02 -3.363380e-01 -2.255280e-01 -Si 2.742680e+00 8.164700e+00 -2.523530e-02 -1.704020e-01 6.593400e-02 8.052750e-01 -Si -5.546470e-02 2.736270e+00 2.736210e+00 1.066020e+00 -4.820800e-01 1.655090e-01 -Si 2.724060e+00 5.445370e+00 2.739060e+00 1.773090e-01 -3.211740e-01 -1.513650e-01 -Si 5.428270e+00 8.190880e+00 2.761880e+00 2.486750e-01 -1.031470e-01 -5.271660e-01 -Si 2.362530e-02 -2.993930e-02 5.441410e+00 -4.173540e-01 2.700920e-01 -1.322720e-01 -Si 2.690530e+00 2.669770e+00 5.463390e+00 -3.422720e-01 9.949480e-02 -8.522650e-02 -Si 5.405090e+00 5.421700e+00 5.462320e+00 -3.210200e-01 -7.640700e-02 -8.418380e-02 -Si 8.181720e+00 8.140590e+00 5.470780e+00 -3.922740e-02 5.501830e-01 -5.510140e-01 -Si 2.712170e+00 -2.289240e-03 8.150000e+00 1.512470e-01 -4.788370e-01 -1.266770e-02 -Si 5.397890e+00 2.710220e+00 8.134440e+00 2.673370e-01 -6.270440e-01 3.016830e-01 -Si 8.124500e+00 5.460030e+00 8.110710e+00 4.056900e-01 -3.245690e-01 -2.540160e-01 -Si 2.195650e-02 8.145700e+00 2.695350e+00 -2.718090e-01 1.639030e-01 5.271080e-02 -Si -7.384780e-03 5.433520e+00 5.406930e+00 -8.761030e-02 2.508040e-01 1.084300e-01 -Si 2.748140e+00 8.126570e+00 5.388930e+00 -3.472780e-01 8.766500e-02 4.365730e-01 -Si -1.648640e-02 2.738090e+00 8.135860e+00 -1.808730e-01 -2.267040e-01 2.645950e-01 -Si 2.682070e+00 5.397270e+00 8.118230e+00 5.821400e-01 7.381700e-01 3.982570e-01 -Si 5.476710e+00 8.163920e+00 8.153750e+00 -6.181390e-01 -3.129150e-01 1.724590e-01 -Si 4.618200e-03 8.157670e+00 8.161070e+00 3.152980e-02 -2.667880e-01 -3.874010e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968542e+02 stress="-3.263838e+02 -2.378183e+02 -3.101271e+02 1.108705e+03 -1.316406e+03 -2.026501e+03" pbc="T T T" -Si 6.802550e+00 1.381150e+00 1.324830e+00 -3.543810e-01 2.970570e-01 5.414480e-01 -Si 9.533810e+00 4.057400e+00 1.346140e+00 -2.228250e-01 4.636600e-01 -1.590720e-01 -Si 9.479830e+00 1.331150e+00 4.082440e+00 3.109920e-01 1.530400e-01 -4.906450e-02 -Si 1.327250e+00 1.367510e+00 1.364670e+00 3.018980e-01 -6.224500e-02 -1.151470e-02 -Si 4.087530e+00 4.131390e+00 1.368640e+00 1.147420e-01 -7.184540e-01 -2.715610e-01 -Si 6.795370e+00 6.818750e+00 1.374170e+00 3.098240e-01 -3.097890e-02 -1.590470e-01 -Si 9.474390e+00 9.502900e+00 1.371100e+00 4.153900e-01 -3.042020e-01 -2.021500e-01 -Si 4.043550e+00 1.344740e+00 4.095140e+00 1.468520e-01 7.118530e-02 -2.481620e-01 -Si 6.751980e+00 4.123920e+00 4.071930e+00 4.011880e-01 -6.391780e-01 -3.797990e-01 -Si 9.514690e+00 6.799760e+00 4.057960e+00 2.308410e-02 7.541400e-04 -8.872780e-02 -Si 6.739620e+00 1.352640e+00 6.793880e+00 3.565950e-01 -1.770550e-01 -1.001380e-01 -Si 9.468150e+00 4.085340e+00 6.767910e+00 1.245570e-01 -1.960460e-01 -2.694630e-01 -Si 9.483760e+00 1.347610e+00 9.518620e+00 5.012330e-01 -9.493910e-02 -4.405800e-01 -Si 1.409060e+00 6.768380e+00 1.376190e+00 -5.948720e-01 7.371890e-01 -3.032630e-01 -Si 4.088450e+00 9.542220e+00 1.373790e+00 -4.572130e-01 -1.725700e-01 -1.132350e-01 -Si 1.364100e+00 4.094980e+00 4.074610e+00 -1.938330e-02 -7.183860e-01 2.439320e-01 -Si 4.094340e+00 6.780510e+00 4.051460e+00 -1.848360e-01 3.052700e-02 5.621310e-01 -Si 6.791430e+00 9.523640e+00 4.119870e+00 2.861350e-01 1.598770e-02 -4.883540e-01 -Si 1.321770e+00 1.332170e+00 6.820520e+00 4.203000e-01 7.214480e-02 -2.708390e-01 -Si 4.056270e+00 4.009200e+00 6.805760e+00 -2.135790e-01 6.716520e-01 -3.071200e-01 -Si 6.794870e+00 6.780820e+00 6.756060e+00 -2.877790e-01 2.916030e-01 4.116690e-01 -Si 9.555170e+00 9.516560e+00 6.834990e+00 -8.108820e-01 -2.935350e-01 -5.946860e-01 -Si 4.077680e+00 1.359680e+00 9.502620e+00 1.523780e-02 -4.217090e-01 -2.106780e-01 -Si 6.804790e+00 4.042290e+00 9.436020e+00 1.078750e-01 2.106800e-01 6.177890e-01 -Si 9.512450e+00 6.806100e+00 9.471030e+00 1.194510e-01 -5.327060e-01 1.743820e-01 -Si 1.363100e+00 9.490540e+00 4.081860e+00 8.348200e-02 6.796620e-02 -3.973380e-01 -Si 1.329010e+00 6.804760e+00 6.776030e+00 4.986660e-01 -2.401320e-01 -1.896470e-01 -Si 4.093350e+00 9.496710e+00 6.773060e+00 -4.173550e-01 -1.194570e-01 2.121150e-01 -Si 1.384630e+00 4.064230e+00 9.499910e+00 -2.048680e-01 -1.333640e-01 4.496670e-01 -Si 4.076570e+00 6.773600e+00 9.525470e+00 3.744690e-01 2.618670e-02 -6.805470e-01 -Si 6.804690e+00 9.505780e+00 9.566140e+00 -2.167420e-01 -1.813980e-03 -5.884580e-01 -Si 1.337460e+00 9.495360e+00 9.471030e+00 2.866190e-01 1.468040e-01 8.211950e-01 -Si 5.417530e+00 3.843790e-02 1.010320e-02 4.108660e-01 -3.663620e-01 -5.901050e-02 -Si 8.179710e+00 2.726180e+00 -1.448110e-02 -4.527440e-01 3.007320e-02 -1.653450e-01 -Si 8.141610e+00 1.924550e-02 2.689090e+00 -4.131470e-01 -3.253840e-01 4.957390e-01 -Si -2.101810e-02 -3.978880e-02 2.769200e-02 1.097900e-01 5.251980e-01 -4.932560e-01 -Si 2.785980e+00 2.676360e+00 1.968070e-03 -1.075970e+00 9.234100e-01 3.158840e-01 -Si 5.520500e+00 5.413480e+00 -1.434110e-02 -8.888730e-01 3.123840e-01 7.849630e-02 -Si 8.192230e+00 8.120020e+00 -2.607180e-02 -6.073040e-01 3.995250e-01 6.911630e-01 -Si 2.697130e+00 1.036800e-02 2.725770e+00 -7.318690e-02 -5.063140e-02 -4.705410e-02 -Si 5.393520e+00 2.718400e+00 2.725990e+00 4.571060e-01 1.430240e-01 -1.164470e-01 -Si 8.185510e+00 5.430420e+00 2.677400e+00 -5.765870e-01 1.361460e-01 5.300050e-01 -Si 5.409350e+00 -4.844020e-04 5.432280e+00 8.762890e-02 1.090670e-01 1.032050e-01 -Si 8.093090e+00 2.692410e+00 5.395890e+00 1.584710e-01 4.266460e-01 5.064600e-01 -Si 8.115760e+00 -2.677420e-02 8.150020e+00 2.734590e-01 5.194780e-01 1.901960e-01 -Si 1.526870e-02 5.457470e+00 9.277500e-03 2.153450e-01 -4.258580e-01 -3.791440e-01 -Si 2.719150e+00 8.169640e+00 -1.000190e-02 1.890950e-01 -1.553280e-01 2.983760e-01 -Si -4.065500e-02 2.731700e+00 2.735460e+00 6.250890e-01 -2.975580e-01 6.136190e-02 -Si 2.718750e+00 5.447980e+00 2.743540e+00 2.969240e-01 -2.332530e-01 -3.074980e-01 -Si 5.415330e+00 8.190520e+00 2.759210e+00 5.713240e-01 -3.033050e-01 -5.388280e-01 -Si 2.576500e-02 -3.026460e-02 5.434830e+00 -5.122620e-01 3.642510e-01 5.946000e-02 -Si 2.696820e+00 2.663410e+00 5.462390e+00 -3.537400e-01 5.227380e-01 -3.136680e-01 -Si 5.403810e+00 5.415500e+00 5.462020e+00 -8.085940e-02 1.284680e-01 -2.678320e-01 -Si 8.170400e+00 8.141060e+00 5.457690e+00 1.953150e-01 3.732370e-01 -2.065620e-01 -Si 2.711160e+00 -1.352330e-02 8.153150e+00 1.385730e-01 3.659110e-02 -1.688550e-01 -Si 5.396180e+00 2.703110e+00 8.139070e+00 3.733680e-01 -1.852090e-01 1.288830e-01 -Si 8.115430e+00 5.458440e+00 8.116850e+00 5.674070e-01 -3.068050e-01 4.876180e-02 -Si 1.309060e-02 8.158640e+00 2.696570e+00 2.085610e-02 -2.401770e-01 1.894480e-01 -Si -2.260130e-03 5.434300e+00 5.402670e+00 -2.402150e-01 9.445940e-02 3.710010e-01 -Si 2.732570e+00 8.129360e+00 5.385670e+00 -7.124950e-02 4.076730e-02 7.239410e-01 -Si -1.726200e-03 2.740240e+00 8.132710e+00 -5.188940e-01 -3.597030e-01 4.189980e-01 -Si 2.688880e+00 5.403580e+00 8.121160e+00 4.844020e-01 5.029250e-01 2.674950e-01 -Si 5.477370e+00 8.166720e+00 8.144770e+00 -5.273290e-01 -4.762350e-01 2.921290e-01 -Si 8.130470e-03 8.158060e+00 8.153780e+00 3.472680e-03 -2.622420e-01 -2.183880e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968287e+02 stress="-4.594916e+02 -3.983474e+02 -4.596265e+02 8.174072e+02 -1.117632e+03 -1.588001e+03" pbc="T T T" -Si 6.787210e+00 1.372950e+00 1.327610e+00 2.902450e-03 3.391750e-01 5.023280e-01 -Si 9.510840e+00 4.057620e+00 1.329820e+00 3.370150e-01 3.396720e-01 2.773180e-01 -Si 9.476150e+00 1.340300e+00 4.093460e+00 4.000990e-01 -7.630640e-02 -4.159400e-01 -Si 1.334010e+00 1.366650e+00 1.367530e+00 4.157990e-01 -1.361540e-01 1.224530e-02 -Si 4.072080e+00 4.123880e+00 1.366510e+00 4.000500e-01 -5.913620e-01 -1.093620e-01 -Si 6.805120e+00 6.814700e+00 1.364050e+00 1.475980e-01 1.393580e-01 5.061890e-02 -Si 9.488810e+00 9.499250e+00 1.382140e+00 2.538560e-01 -1.002470e-01 -5.184530e-01 -Si 4.053010e+00 1.338390e+00 4.101300e+00 1.994720e-02 2.235050e-01 -2.852150e-01 -Si 6.760060e+00 4.116250e+00 4.061100e+00 3.038550e-01 -4.720060e-01 -2.608680e-01 -Si 9.514550e+00 6.792700e+00 4.066300e+00 3.930760e-02 2.070840e-01 -2.498230e-01 -Si 6.756390e+00 1.365310e+00 6.802620e+00 2.117460e-02 -3.431060e-01 -3.564710e-01 -Si 9.470730e+00 4.083280e+00 6.796370e+00 1.484870e-01 -1.463840e-01 -7.691000e-01 -Si 9.469660e+00 1.353610e+00 9.512280e+00 9.357880e-01 -2.675510e-01 -3.504140e-01 -Si 1.404560e+00 6.765650e+00 1.366920e+00 -8.217750e-01 7.197200e-01 2.674460e-02 -Si 4.093710e+00 9.520780e+00 1.355310e+00 -6.784320e-01 3.072790e-01 2.844630e-01 -Si 1.365260e+00 4.103070e+00 4.060120e+00 4.157160e-02 -8.728480e-01 5.368480e-01 -Si 4.087820e+00 6.783430e+00 4.062130e+00 -1.860810e-01 2.178940e-02 4.100480e-01 -Si 6.794930e+00 9.514270e+00 4.117310e+00 -3.637980e-02 2.168150e-01 -5.528220e-01 -Si 1.323440e+00 1.353860e+00 6.803380e+00 4.699660e-01 -4.260010e-01 1.922730e-02 -Si 4.066230e+00 4.031560e+00 6.787010e+00 -3.665080e-01 1.939960e-01 1.207720e-01 -Si 6.802840e+00 6.768000e+00 6.763220e+00 -4.627370e-01 4.772540e-01 1.768820e-01 -Si 9.549870e+00 9.507540e+00 6.831470e+00 -7.812480e-01 -1.000800e-01 -6.951830e-01 -Si 4.081550e+00 1.375330e+00 9.491570e+00 -1.093400e-01 -8.494010e-01 3.577650e-02 -Si 6.795830e+00 4.042490e+00 9.459420e+00 2.254340e-01 1.321550e-01 3.729550e-01 -Si 9.514900e+00 6.816680e+00 9.477560e+00 -2.135560e-02 -6.023980e-01 2.344580e-02 -Si 1.366870e+00 9.493170e+00 4.086230e+00 -8.149520e-02 1.150810e-01 -4.853080e-01 -Si 1.330820e+00 6.792870e+00 6.782000e+00 4.887520e-01 -6.054120e-02 -2.771790e-01 -Si 4.095590e+00 9.503020e+00 6.780210e+00 -5.587230e-01 -2.959220e-01 1.605800e-02 -Si 1.380200e+00 4.056050e+00 9.496640e+00 -3.516300e-02 7.681340e-02 5.691240e-01 -Si 4.076860e+00 6.770570e+00 9.512070e+00 2.883130e-01 3.170870e-01 -1.765210e-01 -Si 6.804710e+00 9.499090e+00 9.564140e+00 -2.687130e-01 2.060910e-01 -6.688980e-01 -Si 1.337220e+00 9.504430e+00 9.474510e+00 2.607850e-01 -8.305790e-02 7.120160e-01 -Si 5.420770e+00 3.658570e-02 9.976430e-03 2.538430e-01 -3.870370e-01 -2.795970e-01 -Si 8.187910e+00 2.722400e+00 -1.117540e-02 -9.238810e-01 -6.771620e-02 -1.766210e-01 -Si 8.140320e+00 4.317130e-03 2.683710e+00 -3.450580e-01 -3.708350e-02 6.634170e-01 -Si -2.850590e-03 -3.632300e-02 2.688120e-02 -3.258260e-01 6.228270e-01 -4.765650e-01 -Si 2.786010e+00 2.673840e+00 7.402660e-03 -1.156310e+00 9.226860e-01 1.151040e-01 -Si 5.517790e+00 5.416450e+00 -6.063430e-03 -1.040680e+00 2.560790e-01 6.791790e-03 -Si 8.190540e+00 8.135220e+00 -2.363100e-02 -4.250430e-01 2.297990e-01 7.031620e-01 -Si 2.702050e+00 1.446690e-02 2.739040e+00 9.205620e-02 -3.088310e-01 -3.772650e-01 -Si 5.395260e+00 2.712390e+00 2.729400e+00 3.157730e-01 2.052300e-01 -2.056170e-01 -Si 8.191420e+00 5.436160e+00 2.675140e+00 -6.809510e-01 2.043960e-02 5.009010e-01 -Si 5.402340e+00 5.242220e-03 5.435840e+00 4.956550e-01 2.077980e-02 1.949520e-01 -Si 8.098230e+00 2.694900e+00 5.392100e+00 2.024800e-01 6.034700e-01 7.552420e-01 -Si 8.111170e+00 -2.061940e-02 8.142670e+00 3.646200e-01 2.887980e-01 3.191350e-01 -Si 1.688250e-03 5.453800e+00 7.486100e-03 3.449050e-01 -4.300150e-01 -4.599630e-01 -Si 2.697230e+00 8.173250e+00 7.734320e-03 5.410970e-01 -3.812600e-01 -2.917060e-01 -Si -2.055600e-02 2.724600e+00 2.735200e+00 7.351020e-02 -6.557320e-02 -1.036550e-01 -Si 2.715930e+00 5.448610e+00 2.745390e+00 3.327800e-01 -1.254130e-01 -4.277110e-01 -Si 5.407210e+00 8.187570e+00 2.751970e+00 7.793870e-01 -4.806820e-01 -4.673190e-01 -Si 2.357260e-02 -2.752240e-02 5.428750e+00 -5.133660e-01 3.741540e-01 2.302050e-01 -Si 2.700150e+00 2.661480e+00 5.458730e+00 -2.574260e-01 8.549840e-01 -4.984540e-01 -Si 5.401870e+00 5.410380e+00 5.459430e+00 2.245050e-01 2.980170e-01 -4.349880e-01 -Si 8.160700e+00 8.144670e+00 5.442810e+00 3.381630e-01 1.018740e-01 1.254910e-01 -Si 2.711310e+00 -2.446500e-02 8.154880e+00 8.436660e-02 5.220390e-01 -2.897980e-01 -Si 5.397640e+00 2.694450e+00 8.144790e+00 4.290240e-01 3.181430e-01 -8.222430e-02 -Si 8.111160e+00 5.454230e+00 8.123420e+00 6.364460e-01 -2.664940e-01 3.505940e-01 -Si 4.390260e-03 8.169560e+00 2.699400e+00 2.948750e-01 -5.953380e-01 2.928910e-01 -Si 8.508980e-04 5.435860e+00 5.401540e+00 -3.238660e-01 -1.125780e-01 5.491310e-01 -Si 2.716370e+00 8.132520e+00 5.388540e+00 1.945420e-01 1.573410e-02 8.838080e-01 -Si 8.684370e-03 2.739350e+00 8.133090e+00 -7.085270e-01 -4.285900e-01 4.660290e-01 -Si 2.699780e+00 5.414130e+00 8.126380e+00 2.958300e-01 1.680240e-01 1.138510e-01 -Si 5.473550e+00 8.165510e+00 8.138250e+00 -3.732550e-01 -5.281790e-01 3.368170e-01 -Si 1.168150e-02 8.156230e+00 8.144650e+00 -1.241870e-02 -2.177990e-01 -1.135070e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968019e+02 stress="-6.223858e+02 -5.979450e+02 -6.722415e+02 2.900025e+02 -5.874044e+02 -5.736318e+02" pbc="T T T" -Si 6.771880e+00 1.367580e+00 1.334650e+00 3.375350e-01 2.788360e-01 3.874810e-01 -Si 9.490680e+00 4.060720e+00 1.315840e+00 7.817100e-01 1.609930e-01 6.620010e-01 -Si 9.475830e+00 1.348850e+00 4.100980e+00 3.783260e-01 -2.282390e-01 -6.793030e-01 -Si 1.344280e+00 1.364640e+00 1.370480e+00 4.375520e-01 -1.799580e-01 2.295740e-02 -Si 4.059990e+00 4.111350e+00 1.363450e+00 5.947330e-01 -3.870450e-01 6.055780e-02 -Si 6.816090e+00 6.811780e+00 1.354350e+00 -7.119320e-02 2.212560e-01 2.290210e-01 -Si 9.505400e+00 9.494780e+00 1.388820e+00 6.309330e-02 1.595790e-01 -6.905650e-01 -Si 4.062670e+00 1.333960e+00 4.105030e+00 -8.871480e-02 3.624700e-01 -2.913260e-01 -Si 6.770700e+00 4.104560e+00 4.048100e+00 1.534780e-01 -2.454300e-01 -4.910980e-02 -Si 9.514720e+00 6.787370e+00 4.072560e+00 3.084100e-02 3.422270e-01 -3.282090e-01 -Si 6.773400e+00 1.375090e+00 6.808370e+00 -2.564930e-01 -4.235350e-01 -5.104680e-01 -Si 9.474580e+00 4.079980e+00 6.818390e+00 1.702720e-01 -7.130050e-02 -1.047710e+00 -Si 9.463420e+00 1.357370e+00 9.503010e+00 1.120320e+00 -3.663550e-01 -1.659490e-01 -Si 1.393120e+00 6.769000e+00 1.357840e+00 -8.729940e-01 5.432560e-01 3.062640e-01 -Si 4.093280e+00 9.501880e+00 1.339220e+00 -7.165310e-01 6.653490e-01 6.073920e-01 -Si 1.366740e+00 4.103830e+00 4.050140e+00 4.427040e-02 -8.119450e-01 6.921360e-01 -Si 4.079740e+00 6.786560e+00 4.076260e+00 -1.295150e-01 4.335790e-02 1.690730e-01 -Si 6.798130e+00 9.506700e+00 4.110100e+00 -3.418660e-01 3.316080e-01 -4.932620e-01 -Si 1.329070e+00 1.372000e+00 6.786380e+00 4.114330e-01 -7.740340e-01 2.940350e-01 -Si 4.073120e+00 4.055620e+00 6.769260e+00 -4.184290e-01 -2.595800e-01 4.938100e-01 -Si 6.806910e+00 6.759220e+00 6.771910e+00 -5.169630e-01 5.729240e-01 -5.695890e-02 -Si 9.537950e+00 9.497680e+00 6.822090e+00 -6.302270e-01 1.260390e-01 -6.410650e-01 -Si 4.084480e+00 1.383850e+00 9.480830e+00 -2.344790e-01 -1.043720e+00 3.040940e-01 -Si 6.788750e+00 4.043860e+00 9.485980e+00 2.543030e-01 9.595770e-02 8.030230e-02 -Si 9.517180e+00 6.822160e+00 9.484330e+00 -1.556950e-01 -5.642020e-01 -6.717930e-02 -Si 1.369960e+00 9.496760e+00 4.086540e+00 -2.326240e-01 1.341300e-01 -4.291780e-01 -Si 1.336770e+00 6.780450e+00 6.785670e+00 3.916270e-01 1.072900e-01 -2.714060e-01 -Si 4.093120e+00 9.506830e+00 6.787530e+00 -5.647840e-01 -4.023480e-01 -1.289440e-01 -Si 1.375450e+00 4.048540e+00 9.498130e+00 9.596580e-02 2.958900e-01 5.101220e-01 -Si 4.079570e+00 6.770200e+00 9.497170e+00 1.267220e-01 5.351650e-01 3.451030e-01 -Si 6.802450e+00 9.494140e+00 9.556460e+00 -2.611770e-01 3.502260e-01 -6.620780e-01 -Si 1.339210e+00 9.512810e+00 9.484010e+00 2.139790e-01 -2.759270e-01 4.730690e-01 -Si 5.426150e+00 3.144620e-02 7.515430e-03 4.192110e-02 -3.565320e-01 -4.069250e-01 -Si 8.188350e+00 2.718040e+00 -9.341270e-03 -1.154850e+00 -1.717910e-01 -1.249710e-01 -Si 8.136150e+00 -1.092030e-02 2.683920e+00 -1.684700e-01 2.643290e-01 6.841460e-01 -Si 1.260500e-02 -2.758200e-02 2.204200e-02 -6.412280e-01 6.171030e-01 -3.692730e-01 -Si 2.776260e+00 2.679090e+00 1.381200e-02 -1.016090e+00 7.237140e-01 -1.053150e-01 -Si 5.506270e+00 5.421620e+00 2.274870e-03 -1.018840e+00 1.772080e-01 -6.162260e-02 -Si 8.185240e+00 8.152360e+00 -1.528060e-02 -1.870300e-01 1.169870e-02 5.347320e-01 -Si 2.707740e+00 1.596900e-02 2.749120e+00 2.359990e-01 -4.896090e-01 -6.350840e-01 -Si 5.399690e+00 2.708110e+00 2.731060e+00 1.368010e-01 2.236230e-01 -2.568210e-01 -Si 8.191580e+00 5.442080e+00 2.677120e+00 -6.595700e-01 -9.067290e-02 3.915780e-01 -Si 5.399490e+00 1.111880e-02 5.441010e+00 7.747030e-01 -1.069650e-01 2.141560e-01 -Si 8.105100e+00 2.702460e+00 5.394660e+00 2.477220e-01 6.212330e-01 8.168320e-01 -Si 8.109700e+00 -1.200860e-02 8.137990e+00 4.209870e-01 2.356610e-02 3.510750e-01 -Si -8.969980e-03 5.446510e+00 1.821150e-03 4.180900e-01 -3.393340e-01 -4.334410e-01 -Si 2.679900e+00 8.173630e+00 2.302270e-02 8.041940e-01 -5.478080e-01 -8.016360e-01 -Si 1.989500e-04 2.716930e+00 2.734040e+00 -4.443510e-01 1.514580e-01 -2.727170e-01 -Si 2.715900e+00 5.448160e+00 2.743620e+00 2.696760e-01 -2.770170e-02 -4.780360e-01 -Si 5.405650e+00 8.180560e+00 2.740770e+00 8.042860e-01 -5.666780e-01 -3.213060e-01 -Si 1.703950e-02 -2.162630e-02 5.424590e+00 -4.191150e-01 3.013090e-01 3.278010e-01 -Si 2.701320e+00 2.666750e+00 5.450870e+00 -8.503100e-02 9.916630e-01 -5.604340e-01 -Si 5.401840e+00 5.407760e+00 5.453150e+00 4.957290e-01 3.870350e-01 -5.333800e-01 -Si 8.153800e+00 8.149150e+00 5.428950e+00 3.507870e-01 -1.814300e-01 3.615920e-01 -Si 2.712170e+00 -3.104130e-02 8.154160e+00 3.782340e-03 8.433390e-01 -3.444730e-01 -Si 5.402740e+00 2.688470e+00 8.149810e+00 4.073610e-01 7.338300e-01 -2.719470e-01 -Si 8.112280e+00 5.447740e+00 8.132910e+00 5.921600e-01 -2.102140e-01 5.421950e-01 -Si -1.844200e-03 8.175470e+00 2.704700e+00 4.761580e-01 -8.019860e-01 3.268380e-01 -Si 1.246000e-03 5.436470e+00 5.405020e+00 -3.161400e-01 -3.053280e-01 5.910590e-01 -Si 2.701800e+00 8.135820e+00 5.398860e+00 3.948550e-01 1.539990e-02 8.527280e-01 -Si 1.315020e-02 2.734840e+00 8.137370e+00 -7.028990e-01 -4.123380e-01 3.846450e-01 -Si 2.713190e+00 5.426110e+00 8.132600e+00 5.973430e-02 -1.806940e-01 -1.028100e-02 -Si 5.466520e+00 8.159860e+00 8.134560e+00 -2.068160e-01 -4.524330e-01 3.070630e-01 -Si 1.512540e-02 8.152560e+00 8.135410e+00 -2.898290e-02 -1.379280e-01 1.765120e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968891e+02 stress="-6.624562e+02 -6.810593e+02 -7.749425e+02 -3.232003e+02 1.618714e+02 6.532945e+02" pbc="T T T" -Si 6.759380e+00 1.364540e+00 1.344980e+00 5.705150e-01 1.247240e-01 2.185720e-01 -Si 9.477070e+00 4.065190e+00 1.307430e+00 1.001080e+00 -3.013930e-02 8.914250e-01 -Si 9.478690e+00 1.355510e+00 4.102780e+00 2.634590e-01 -2.651710e-01 -7.721950e-01 -Si 1.358210e+00 1.361120e+00 1.373620e+00 3.352350e-01 -1.757780e-01 1.130690e-02 -Si 4.052920e+00 4.095520e+00 1.360870e+00 6.503830e-01 -1.386460e-01 1.897770e-01 -Si 6.826450e+00 6.810680e+00 1.346560e+00 -3.003290e-01 1.904840e-01 3.316600e-01 -Si 9.522530e+00 9.491670e+00 1.389710e+00 -1.238980e-01 4.063820e-01 -6.715290e-01 -Si 4.071590e+00 1.332600e+00 4.106280e+00 -1.531560e-01 4.466090e-01 -2.723100e-01 -Si 6.782650e+00 4.090780e+00 4.034700e+00 -1.601770e-02 -2.030360e-03 2.072760e-01 -Si 9.515140e+00 6.784900e+00 4.076070e+00 3.507990e-03 3.575880e-01 -3.050860e-01 -Si 6.788280e+00 1.381310e+00 6.809830e+00 -4.179890e-01 -3.994060e-01 -5.262940e-01 -Si 9.479880e+00 4.076080e+00 6.831610e+00 1.779410e-01 1.671150e-02 -1.048160e+00 -Si 9.466580e+00 1.358050e+00 9.492340e+00 1.004120e+00 -3.654610e-01 7.301720e-02 -Si 1.374350e+00 6.776920e+00 1.351300e+00 -7.124040e-01 2.494070e-01 4.566930e-01 -Si 4.086830e+00 9.488540e+00 1.328230e+00 -5.593790e-01 8.128020e-01 7.737960e-01 -Si 1.368540e+00 4.097740e+00 4.045980e+00 -2.318850e-02 -5.596060e-01 6.717710e-01 -Si 4.070580e+00 6.790070e+00 4.091800e+00 -1.570170e-02 7.981990e-02 -1.225270e-01 -Si 6.798480e+00 9.501900e+00 4.098740e+00 -5.409960e-01 3.288470e-01 -3.193210e-01 -Si 1.338160e+00 1.383660e+00 6.771860e+00 2.589330e-01 -8.923720e-01 4.869860e-01 -Si 4.076490e+00 4.077520e+00 6.755650e+00 -3.470110e-01 -5.956050e-01 7.206560e-01 -Si 6.806650e+00 6.755270e+00 6.780150e+00 -4.320890e-01 5.511960e-01 -2.235670e-01 -Si 9.520700e+00 9.488890e+00 6.807320e+00 -3.718240e-01 3.225660e-01 -4.303750e-01 -Si 4.085420e+00 1.383620e+00 9.472680e+00 -3.234730e-01 -9.492090e-01 5.233270e-01 -Si 6.783780e+00 4.046100e+00 9.513230e+00 1.918400e-01 1.121680e-01 -2.172370e-01 -Si 9.518160e+00 6.822860e+00 9.490580e+00 -2.444330e-01 -4.335390e-01 -8.252420e-02 -Si 1.371090e+00 9.501480e+00 4.083250e+00 -3.230750e-01 1.112730e-01 -2.398190e-01 -Si 1.346030e+00 6.768920e+00 6.787070e+00 2.226690e-01 2.301310e-01 -1.763490e-01 -Si 4.085920e+00 9.507260e+00 6.793810e+00 -4.223360e-01 -4.004270e-01 -1.896810e-01 -Si 1.371460e+00 4.043540e+00 9.503890e+00 1.588510e-01 4.700180e-01 2.858310e-01 -Si 4.083350e+00 6.774320e+00 9.485140e+00 -6.220080e-02 5.976400e-01 7.394080e-01 -Si 6.798000e+00 9.492110e+00 9.543160e+00 -1.866680e-01 3.912570e-01 -5.572060e-01 -Si 1.343020e+00 9.518890e+00 9.497520e+00 1.509400e-01 -3.784310e-01 1.481350e-01 -Si 5.431890e+00 2.327500e-02 1.660050e-03 -1.764400e-01 -2.831870e-01 -3.945760e-01 -Si 8.179100e+00 2.712220e+00 -8.545630e-03 -1.071770e+00 -2.485230e-01 -2.500610e-02 -Si 8.130570e+00 -2.392470e-02 2.689900e+00 6.223030e-02 5.139100e-01 5.519250e-01 -Si 2.269890e-02 -1.363240e-02 1.408390e-02 -7.542940e-01 4.842030e-01 -1.886130e-01 -Si 2.757940e+00 2.690460e+00 1.934070e-02 -6.670330e-01 3.727080e-01 -2.925790e-01 -Si 5.486130e+00 5.428300e+00 1.009900e-02 -8.073230e-01 9.645320e-02 -1.090740e-01 -Si 8.178320e+00 8.169600e+00 -2.444500e-03 3.869840e-02 -2.071590e-01 2.177070e-01 -Si 2.715400e+00 1.336020e-02 2.753840e+00 3.045350e-01 -5.393640e-01 -7.462400e-01 -Si 5.405310e+00 2.705720e+00 2.730550e+00 -2.354090e-02 1.923880e-01 -2.581130e-01 -Si 8.186170e+00 5.447240e+00 2.682420e+00 -5.082780e-01 -1.744910e-01 2.302180e-01 -Si 5.403150e+00 1.606720e-02 5.447970e+00 8.398030e-01 -2.476770e-01 1.469910e-01 -Si 8.114080e+00 2.715220e+00 5.404090e+00 2.688390e-01 4.575500e-01 6.689620e-01 -Si 8.111800e+00 -3.171880e-03 8.136260e+00 4.304350e-01 -2.093120e-01 2.778990e-01 -Si -1.608620e-02 5.436360e+00 -7.480360e-03 4.227140e-01 -1.675930e-01 -2.871380e-01 -Si 2.669370e+00 8.169390e+00 3.158740e-02 9.157850e-01 -5.982050e-01 -1.087000e+00 -Si 1.725400e-02 2.710510e+00 2.730580e+00 -8.005080e-01 2.951850e-01 -3.839150e-01 -Si 2.718120e+00 5.447440e+00 2.737810e+00 1.177360e-01 4.032740e-02 -4.371140e-01 -Si 5.410850e+00 8.168780e+00 2.726850e+00 6.259390e-01 -5.140180e-01 -1.247870e-01 -Si 6.958770e-03 -1.318360e-02 5.423180e+00 -2.523340e-01 1.708950e-01 3.213570e-01 -Si 2.701780e+00 2.680360e+00 5.438320e+00 1.100270e-01 8.862150e-01 -4.574550e-01 -Si 5.405980e+00 5.408400e+00 5.442370e+00 6.463450e-01 3.784210e-01 -5.221430e-01 -Si 8.149830e+00 8.152120e+00 5.418080e+00 2.325540e-01 -3.953280e-01 4.559910e-01 -Si 2.713050e+00 -3.055220e-02 8.150550e+00 -8.023560e-02 9.177140e-01 -3.124000e-01 -Si 5.411270e+00 2.688630e+00 8.152550e+00 3.002930e-01 9.459820e-01 -3.840450e-01 -Si 8.118400e+00 5.439460e+00 8.146930e+00 4.385390e-01 -1.380640e-01 5.496620e-01 -Si -4.089830e-03 8.174640e+00 2.712730e+00 5.173340e-01 -7.985320e-01 2.742920e-01 -Si -1.009130e-03 5.434500e+00 5.413470e+00 -2.180600e-01 -4.165780e-01 4.810460e-01 -Si 2.690540e+00 8.139280e+00 5.416350e+00 4.905370e-01 3.429360e-02 6.158090e-01 -Si 1.171260e-02 2.726850e+00 8.144880e+00 -5.112690e-01 -3.092910e-01 1.916790e-01 -Si 2.727110e+00 5.436590e+00 8.138770e+00 -1.744510e-01 -4.572500e-01 -6.901310e-02 -Si 5.457700e+00 8.150400e+00 8.133470e+00 -6.887040e-02 -2.644690e-01 2.194890e-01 -Si 1.830910e-02 8.147720e+00 8.127630e+00 -6.123970e-02 -3.100700e-02 3.007250e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.970617e+02 stress="-5.370155e+02 -5.895667e+02 -6.827283e+02 -8.294334e+02 9.108745e+02 1.684583e+03" pbc="T T T" -Si 6.751660e+00 1.362530e+00 1.357160e+00 6.487500e-01 -9.060320e-02 2.329610e-02 -Si 9.471870e+00 4.069430e+00 1.306520e+00 9.518550e-01 -1.917770e-01 9.023750e-01 -Si 9.483780e+00 1.359990e+00 4.098100e+00 9.829320e-02 -1.864290e-01 -6.715500e-01 -Si 1.374940e+00 1.356130e+00 1.376830e+00 1.093910e-01 -1.177690e-01 -2.867670e-02 -Si 4.051310e+00 4.078510e+00 1.359880e+00 5.500160e-01 1.166510e-01 2.390640e-01 -Si 6.834260e+00 6.811150e+00 1.341550e+00 -4.897040e-01 5.973400e-02 3.373390e-01 -Si 9.538620e+00 9.491990e+00 1.384960e+00 -2.831740e-01 5.697850e-01 -4.701080e-01 -Si 4.079230e+00 1.335020e+00 4.105200e+00 -1.621350e-01 4.418560e-01 -2.350590e-01 -Si 6.794480e+00 4.076960e+00 4.023080e+00 -1.646390e-01 2.146160e-01 4.453310e-01 -Si 9.515590e+00 6.785400e+00 4.077030e+00 -3.155950e-02 2.411880e-01 -1.897540e-01 -Si 6.799670e+00 1.384170e+00 6.806870e+00 -4.384110e-01 -2.813580e-01 -4.035810e-01 -Si 9.486690e+00 4.072310e+00 6.836020e+00 1.600740e-01 9.651150e-02 -7.892230e-01 -Si 9.478170e+00 1.355660e+00 9.482310e+00 6.239510e-01 -2.640720e-01 3.144100e-01 -Si 1.349590e+00 6.786950e+00 1.348560e+00 -3.527220e-01 -9.918410e-02 4.373650e-01 -Si 4.075700e+00 9.482010e+00 1.323740e+00 -2.435840e-01 7.154240e-01 7.441700e-01 -Si 1.370120e+00 4.086940e+00 4.047470e+00 -1.410400e-01 -1.842120e-01 4.851960e-01 -Si 4.061320e+00 6.794260e+00 4.106290e+00 1.300860e-01 1.057660e-01 -4.152640e-01 -Si 6.794290e+00 9.499830e+00 4.084680e+00 -5.733650e-01 2.122890e-01 -7.413280e-02 -Si 1.349440e+00 1.387830e+00 6.761420e+00 5.045410e-02 -7.645650e-01 5.521920e-01 -Si 4.076970e+00 4.094450e+00 6.748090e+00 -1.687480e-01 -7.511060e-01 7.535580e-01 -Si 6.802760e+00 6.755980e+00 6.786560e+00 -2.305950e-01 4.079510e-01 -2.822340e-01 -Si 9.500300e+00 9.482800e+00 6.788930e+00 -3.917640e-02 4.346770e-01 -1.071010e-01 -Si 4.083640e+00 1.375420e+00 9.468940e+00 -3.478760e-01 -5.884540e-01 6.294390e-01 -Si 6.780410e+00 4.049320e+00 9.538640e+00 6.356670e-02 1.689080e-01 -4.697560e-01 -Si 9.517090e+00 6.819880e+00 9.496160e+00 -2.630140e-01 -2.448380e-01 -3.716450e-02 -Si 1.369510e+00 9.507120e+00 4.077970e+00 -3.227620e-01 4.744150e-02 3.250500e-02 -Si 1.357170e+00 6.759320e+00 6.787000e+00 1.412300e-02 2.887020e-01 -1.755110e-02 -Si 4.075170e+00 9.504330e+00 6.798520e+00 -1.609740e-01 -2.827480e-01 -1.644080e-01 -Si 1.368790e+00 4.042500e+00 9.512020e+00 1.447460e-01 5.495930e-01 -4.227040e-02 -Si 4.086620e+00 6.783430e+00 9.479300e+00 -2.268840e-01 4.638640e-01 9.056890e-01 -Si 6.791990e+00 9.493370e+00 9.525140e+00 -5.791680e-02 3.198580e-01 -3.625030e-01 -Si 1.348120e+00 9.521800e+00 9.512270e+00 7.614450e-02 -3.670390e-01 -2.112100e-01 -Si 5.436140e+00 1.269320e-02 -7.480240e-03 -3.476060e-01 -1.794810e-01 -2.379010e-01 -Si 8.160860e+00 2.704310e+00 -7.951760e-03 -6.907000e-01 -2.659010e-01 9.310210e-02 -Si 8.125520e+00 -3.259090e-02 2.700530e+00 2.824500e-01 6.581690e-01 2.978340e-01 -Si 2.647660e-02 4.391390e-03 4.535390e-03 -6.423020e-01 2.340210e-01 3.294670e-02 -Si 2.734000e+00 2.704980e+00 2.241120e-02 -1.688270e-01 -4.688480e-02 -4.036900e-01 -Si 5.459180e+00 5.435820e+00 1.700940e-02 -4.342280e-01 2.646940e-02 -1.246980e-01 -Si 8.171680e+00 8.185100e+00 1.220750e-02 1.952280e-01 -3.765280e-01 -1.742120e-01 -Si 2.725610e+00 6.225510e-03 2.752300e+00 2.671510e-01 -4.412520e-01 -6.734310e-01 -Si 5.410770e+00 2.704950e+00 2.727860e+00 -1.176220e-01 1.194410e-01 -2.074250e-01 -Si 8.176470e+00 5.450940e+00 2.689690e+00 -2.568400e-01 -2.192100e-01 5.109200e-02 -Si 5.413840e+00 1.890500e-02 5.456130e+00 6.645170e-01 -3.648170e-01 6.363730e-03 -Si 8.125340e+00 2.731810e+00 5.419140e+00 2.457250e-01 1.432700e-01 3.421790e-01 -Si 8.117560e+00 3.926250e-03 8.136840e+00 3.821660e-01 -3.600300e-01 1.209360e-01 -Si -1.962510e-02 5.424810e+00 -1.917580e-02 3.531320e-01 5.061300e-02 -4.079940e-02 -Si 2.666570e+00 8.160120e+00 3.103940e-02 8.426950e-01 -4.968670e-01 -1.062380e+00 -Si 2.760620e-02 2.706550e+00 2.723900e+00 -9.171210e-01 3.279230e-01 -3.879030e-01 -Si 2.721310e+00 5.447040e+00 2.728320e+00 -8.706690e-02 7.136660e-02 -3.010680e-01 -Si 5.421310e+00 8.152690e+00 2.711870e+00 2.788680e-01 -3.122510e-01 8.858510e-02 -Si -5.264170e-03 -3.288850e-03 5.424450e+00 -5.044500e-02 1.814000e-02 2.149010e-01 -Si 2.703150e+00 2.701430e+00 5.421960e+00 2.677800e-01 5.565950e-01 -1.986850e-01 -Si 5.415550e+00 5.412220e+00 5.427200e+00 6.253080e-01 2.855400e-01 -3.821740e-01 -Si 8.147790e+00 8.151780e+00 5.411030e+00 2.318130e-02 -4.813030e-01 4.097880e-01 -Si 2.713260e+00 -2.236770e-02 8.144320e+00 -1.429190e-01 7.326450e-01 -1.926840e-01 -Si 5.422330e+00 2.696740e+00 8.152080e+00 1.214980e-01 8.974680e-01 -3.803630e-01 -Si 8.128230e+00 5.430000e+00 8.165530e+00 2.043750e-01 -4.516020e-02 3.572290e-01 -Si -1.999600e-03 8.167110e+00 2.723070e+00 4.091890e-01 -5.800790e-01 1.424500e-01 -Si -5.090720e-03 5.429060e+00 5.425960e+00 -5.557420e-02 -4.022850e-01 2.426220e-01 -Si 2.683410e+00 8.143040e+00 5.439010e+00 4.713370e-01 6.038130e-02 2.140080e-01 -Si 5.978020e-03 2.716260e+00 8.153990e+00 -1.882220e-01 -1.359040e-01 -6.303680e-02 -Si 2.739570e+00 5.443240e+00 8.144400e+00 -3.607070e-01 -5.975660e-01 -5.750960e-02 -Si 5.448260e+00 8.138720e+00 8.134240e+00 2.175420e-02 -6.345720e-03 1.021490e-01 -Si 2.094810e-02 8.142630e+00 8.122380e+00 -1.193450e-01 8.915770e-02 3.413870e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.971450e+02 stress="-3.388657e+02 -4.068107e+02 -4.822513e+02 -1.044864e+03 1.388106e+03 2.216483e+03" pbc="T T T" -Si 6.749390e+00 1.359740e+00 1.369550e+00 5.607740e-01 -3.148090e-01 -1.712530e-01 -Si 9.474670e+00 4.072060e+00 1.313210e+00 6.667440e-01 -2.951660e-01 6.916120e-01 -Si 9.489710e+00 1.362920e+00 4.087770e+00 -6.718260e-02 -2.708910e-02 -4.086570e-01 -Si 1.392550e+00 1.350160e+00 1.379780e+00 -1.954350e-01 -1.674810e-02 -9.372720e-02 -Si 4.054340e+00 4.062480e+00 1.360860e+00 3.175320e-01 3.389800e-01 1.955960e-01 -Si 6.837920e+00 6.812090e+00 1.339380e+00 -5.978000e-01 -1.222710e-01 2.547470e-01 -Si 9.552300e+00 9.497110e+00 1.376270e+00 -4.015990e-01 6.013710e-01 -1.479780e-01 -Si 4.085520e+00 1.341150e+00 4.102120e+00 -1.214780e-01 3.322570e-01 -1.836370e-01 -Si 6.804930e+00 4.064930e+00 4.015220e+00 -2.584930e-01 3.659200e-01 6.070540e-01 -Si 9.515770e+00 6.787890e+00 4.076390e+00 -6.341960e-02 2.310220e-02 -1.797940e-02 -Si 6.807390e+00 1.384650e+00 6.800520e+00 -3.322420e-01 -1.092000e-01 -1.776450e-01 -Si 9.494860e+00 4.069360e+00 6.833770e+00 1.108640e-01 1.476180e-01 -3.587080e-01 -Si 9.495020e+00 1.351060e+00 9.474940e+00 9.156720e-02 -9.038490e-02 5.073120e-01 -Si 1.321910e+00 6.796140e+00 1.349460e+00 1.391270e-01 -4.253920e-01 2.610190e-01 -Si 4.062530e+00 9.481470e+00 1.325520e+00 1.547270e-01 4.043690e-01 5.318400e-01 -Si 1.370470e+00 4.074580e+00 4.053050e+00 -2.673590e-01 2.228600e-01 1.843650e-01 -Si 4.053160e+00 6.799330e+00 4.117250e+00 2.627410e-01 9.687890e-02 -6.563570e-01 -Si 6.785310e+00 9.499540e+00 4.069990e+00 -4.256130e-01 2.203670e-02 1.805370e-01 -Si 1.361150e+00 1.385580e+00 6.755630e+00 -1.601670e-01 -4.414850e-01 4.782940e-01 -Si 4.076040e+00 4.105060e+00 6.746870e+00 6.739640e-02 -7.033700e-01 6.004580e-01 -Si 6.796930e+00 6.760110e+00 6.790610e+00 3.197540e-02 1.678240e-01 -2.290190e-01 -Si 9.479590e+00 9.480360e+00 6.769640e+00 3.162390e-01 4.335960e-01 2.498880e-01 -Si 4.078920e+00 1.362300e+00 9.470490e+00 -2.910020e-01 -5.740630e-02 5.822580e-01 -Si 6.777580e+00 4.054010e+00 9.560080e+00 -8.652900e-02 2.371860e-01 -6.330470e-01 -Si 9.513810e+00 6.814810e+00 9.501440e+00 -2.075230e-01 -4.252300e-02 3.307720e-02 -Si 1.365220e+00 9.513150e+00 4.072970e+00 -2.269690e-01 -4.182320e-02 3.104770e-01 -Si 1.368430e+00 6.752160e+00 6.786790e+00 -1.956390e-01 2.853930e-01 1.625360e-01 -Si 4.063080e+00 9.499050e+00 6.801860e+00 1.537900e-01 -7.546410e-02 -8.176610e-02 -Si 1.367310e+00 4.046100e+00 9.519780e+00 6.718110e-02 5.048980e-01 -3.817720e-01 -Si 4.087980e+00 6.796400e+00 9.481050e+00 -3.305220e-01 1.571980e-01 8.173590e-01 -Si 6.785500e+00 9.497310e+00 9.504050e+00 9.452670e-02 1.604850e-01 -1.063890e-01 -Si 1.353860e+00 9.521620e+00 9.525220e+00 -5.215920e-03 -2.555410e-01 -5.466140e-01 -Si 5.437480e+00 5.831700e-04 -1.858880e-02 -4.295340e-01 -5.693220e-02 2.264840e-02 -Si 8.136820e+00 2.694170e+00 -6.570040e-03 -1.124190e-01 -2.062340e-01 1.950390e-01 -Si 8.122850e+00 -3.570030e-02 2.713680e+00 4.368070e-01 6.687310e-01 -1.472180e-02 -Si 2.486630e-02 2.437320e-02 -4.733990e-03 -3.517210e-01 -8.839940e-02 2.487670e-01 -Si 2.708640e+00 2.719120e+00 2.208660e-02 3.753880e-01 -4.291880e-01 -4.146470e-01 -Si 5.428560e+00 5.443570e+00 2.287130e-02 3.063980e-02 -3.145130e-02 -1.092100e-01 -Si 8.166650e+00 8.197420e+00 2.537850e-02 2.523890e-01 -4.644130e-01 -5.447730e-01 -Si 2.738030e+00 -4.611670e-03 2.745090e+00 1.261620e-01 -2.218130e-01 -4.303920e-01 -Si 5.415280e+00 2.705190e+00 2.723420e+00 -1.218500e-01 2.689050e-02 -1.151160e-01 -Si 8.164590e+00 5.452770e+00 2.697410e+00 3.846030e-02 -2.279950e-01 -1.112550e-01 -Si 5.430100e+00 1.865330e-02 5.464330e+00 2.900140e-01 -4.208370e-01 -1.711330e-01 -Si 8.138670e+00 2.749580e+00 5.437050e+00 1.722280e-01 -2.433840e-01 -8.770060e-02 -Si 8.126560e+00 8.009920e-03 8.138440e+00 2.736480e-01 -4.024770e-01 -7.093490e-02 -Si -2.017820e-02 5.413680e+00 -3.118740e-02 2.179430e-01 2.655470e-01 2.528410e-01 -Si 2.670880e+00 8.146680e+00 2.158720e-02 5.936490e-01 -2.499440e-01 -7.324740e-01 -Si 3.025840e-02 2.705320e+00 2.713970e+00 -7.881470e-01 2.488210e-01 -2.682300e-01 -Si 2.723760e+00 5.447240e+00 2.716290e+00 -2.903940e-01 6.717710e-02 -8.874920e-02 -Si 5.434100e+00 8.134000e+00 2.697630e+00 -1.540450e-01 3.787060e-03 2.820040e-01 -Si -1.792420e-02 6.771010e-03 5.427520e+00 1.463770e-01 -1.216460e-01 4.638830e-02 -Si 2.706770e+00 2.727160e+00 5.403960e+00 3.418940e-01 7.510790e-02 1.586400e-01 -Si 5.430360e+00 5.418460e+00 5.408840e+00 4.302230e-01 1.441710e-01 -1.262510e-01 -Si 8.145930e+00 8.147420e+00 5.407430e+00 -2.081000e-01 -4.203260e-01 2.647640e-01 -Si 2.712280e+00 -8.033820e-03 8.136470e+00 -1.647920e-01 3.489550e-01 -9.838510e-03 -Si 5.434400e+00 2.712370e+00 8.148430e+00 -9.822930e-02 5.997930e-01 -2.536630e-01 -Si 8.139800e+00 5.420180e+00 8.187090e+00 -6.290230e-02 7.102450e-02 1.174910e-02 -Si 3.519660e-03 8.154710e+00 2.734600e+00 1.822910e-01 -2.025380e-01 -3.761400e-02 -Si -9.635640e-03 5.420250e+00 5.440490e+00 1.263470e-01 -2.579040e-01 -6.500500e-02 -Si 2.680270e+00 8.147300e+00 5.463460e+00 3.615450e-01 7.725650e-02 -2.650990e-01 -Si -1.338500e-03 2.704530e+00 8.162570e+00 1.829700e-01 7.665050e-02 -3.113940e-01 -Si 2.748990e+00 5.444880e+00 8.149580e+00 -4.647400e-01 -5.764050e-01 -1.386680e-03 -Si 5.438970e+00 8.127000e+00 8.135900e+00 6.880390e-02 2.624870e-01 -1.241810e-02 -Si 2.254430e-02 8.138290e+00 8.120000e+00 -2.019050e-01 2.021860e-01 3.052820e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969979e+02 stress="-1.963603e+02 -2.700143e+02 -3.279349e+02 -8.633175e+02 1.405570e+03 2.107590e+03" pbc="T T T" -Si 6.751850e+00 1.354270e+00 1.380480e+00 3.432510e-01 -4.875940e-01 -3.410940e-01 -Si 9.483100e+00 4.072200e+00 1.325710e+00 2.420920e-01 -3.312140e-01 3.184390e-01 -Si 9.495100e+00 1.365630e+00 4.073980e+00 -1.884670e-01 1.515160e-01 -6.078840e-02 -Si 1.408480e+00 1.344060e+00 1.381910e+00 -4.975000e-01 1.021500e-01 -1.663650e-01 -Si 4.060040e+00 4.049300e+00 1.363480e+00 1.373740e-02 4.938000e-01 8.198250e-02 -Si 6.836520e+00 6.811990e+00 1.339350e+00 -6.020940e-01 -2.867520e-01 1.186380e-01 -Si 9.562570e+00 9.507290e+00 1.366320e+00 -4.732860e-01 4.894730e-01 2.006150e-01 -Si 4.090790e+00 1.350070e+00 4.097460e+00 -5.173360e-02 1.301820e-01 -1.187010e-01 -Si 6.813210e+00 4.055990e+00 4.012500e+00 -2.821990e-01 4.289010e-01 6.580150e-01 -Si 9.515410e+00 6.790560e+00 4.075610e+00 -8.518340e-02 -2.312180e-01 1.573200e-01 -Si 6.812300e+00 1.384190e+00 6.792670e+00 -1.531240e-01 5.964450e-02 8.690250e-02 -Si 9.503960e+00 4.067650e+00 6.828470e+00 3.511890e-02 1.599970e-01 1.114800e-01 -Si 9.512650e+00 1.345700e+00 9.471860e+00 -4.428630e-01 1.072840e-01 6.113590e-01 -Si 1.295430e+00 6.801750e+00 1.352540e+00 6.536450e-01 -6.466880e-01 -5.294530e-03 -Si 4.050680e+00 9.484320e+00 1.331780e+00 5.331350e-01 -2.429080e-02 2.028100e-01 -Si 1.368550e+00 4.064090e+00 4.060180e+00 -3.550730e-01 5.635380e-01 -1.510700e-01 -Si 4.047220e+00 6.805200e+00 4.122650e+00 3.366860e-01 4.037740e-02 -8.003650e-01 -Si 6.772780e+00 9.499430e+00 4.056820e+00 -1.392660e-01 -1.763370e-01 3.815760e-01 -Si 1.371530e+00 1.379600e+00 6.753860e+00 -3.199880e-01 -2.778910e-02 2.928880e-01 -Si 4.075680e+00 4.109760e+00 6.750710e+00 2.968490e-01 -4.817530e-01 3.228690e-01 -Si 6.791370e+00 6.765660e+00 6.792760e+00 2.818620e-01 -1.135090e-01 -9.570950e-02 -Si 9.461560e+00 9.481570e+00 6.752460e+00 6.304920e-01 3.257480e-01 5.497430e-01 -Si 4.071760e+00 1.348700e+00 9.476930e+00 -1.512520e-01 4.979800e-01 3.833820e-01 -Si 6.774020e+00 4.060710e+00 9.576170e+00 -2.093640e-01 2.787190e-01 -6.851050e-01 -Si 9.508790e+00 6.809350e+00 9.507000e+00 -9.442020e-02 1.302010e-01 8.636580e-02 -Si 1.359040e+00 9.518830e+00 4.070580e+00 -6.034590e-02 -1.311350e-01 5.126420e-01 -Si 1.378040e+00 6.747420e+00 6.787960e+00 -3.719430e-01 2.432250e-01 3.119420e-01 -Si 4.052290e+00 9.493140e+00 6.804510e+00 4.398260e-01 1.700290e-01 1.097650e-02 -Si 1.366390e+00 4.053950e+00 9.524330e+00 -4.072210e-02 3.387160e-01 -6.348120e-01 -Si 4.086560e+00 6.810650e+00 9.489670e+00 -3.580100e-01 -2.365100e-01 5.242410e-01 -Si 6.779810e+00 9.502600e+00 9.482060e+00 2.311210e-01 -3.531370e-02 1.685040e-01 -Si 1.359570e+00 9.519300e+00 9.533540e+00 -8.717280e-02 -8.870550e-02 -7.916280e-01 -Si 5.435200e+00 -1.201080e-02 -2.948330e-02 -4.054260e-01 7.234920e-02 3.098990e-01 -Si 8.111850e+00 2.682310e+00 -3.543950e-03 5.060460e-01 -7.047240e-02 2.544030e-01 -Si 8.123850e+00 -3.315950e-02 2.726720e+00 4.897170e-01 5.494620e-01 -3.041420e-01 -Si 2.029260e-02 4.359020e-02 -1.190800e-02 1.886090e-02 -4.189810e-01 4.071020e-01 -Si 2.686450e+00 2.729670e+00 1.827000e-02 8.396850e-01 -6.754260e-01 -3.294800e-01 -Si 5.398200e+00 5.451060e+00 2.780840e-02 4.922020e-01 -8.416610e-02 -7.553150e-02 -Si 8.163720e+00 8.205810e+00 3.395270e-02 2.120900e-01 -4.676830e-01 -8.010450e-01 -Si 2.751490e+00 -1.731050e-02 2.734260e+00 -8.516860e-02 5.821250e-02 -8.006670e-02 -Si 5.418810e+00 2.705670e+00 2.718010e+00 -4.404760e-02 -5.662890e-02 -2.705050e-03 -Si 8.153020e+00 5.452660e+00 2.704210e+00 3.103230e-01 -2.158040e-01 -2.284130e-01 -Si 5.448770e+00 1.484980e-02 5.471060e+00 -1.841940e-01 -3.896910e-01 -3.362950e-01 -Si 8.153460e+00 2.765270e+00 5.454210e+00 5.778810e-02 -6.008150e-01 -5.155260e-01 -Si 8.137880e+00 8.714420e-03 8.139460e+00 1.183630e-01 -3.368910e-01 -2.351670e-01 -Si -1.888740e-02 5.404800e+00 -4.104580e-02 4.417830e-02 4.248860e-01 5.209060e-01 -Si 2.680210e+00 8.131160e+00 5.989990e-03 2.257700e-01 8.359760e-02 -2.000520e-01 -Si 2.627060e-02 2.706170e+00 2.701820e+00 -4.793460e-01 9.815390e-02 -5.262070e-02 -Si 2.723750e+00 5.447980e+00 2.703530e+00 -4.356150e-01 3.449810e-02 1.581350e-01 -Si 5.445580e+00 8.115380e+00 2.685780e+00 -5.613820e-01 3.593070e-01 4.233650e-01 -Si -2.935460e-02 1.581720e-02 5.430990e+00 3.050380e-01 -2.180630e-01 -1.286930e-01 -Si 2.713250e+00 2.753510e+00 5.387320e+00 3.151860e-01 -4.476720e-01 5.243530e-01 -Si 5.448780e+00 5.425940e+00 5.389430e+00 1.061200e-01 -2.486560e-03 1.981030e-01 -Si 8.142320e+00 8.139530e+00 5.406080e+00 -3.822250e-01 -2.392540e-01 8.816930e-02 -Si 2.709920e+00 9.238970e-03 8.128560e+00 -1.361350e-01 -1.156290e-01 1.895610e-01 -Si 5.445630e+00 2.733030e+00 8.142660e+00 -3.163880e-01 1.308680e-01 -3.407510e-02 -Si 8.150840e+00 5.410980e+00 8.208700e+00 -3.072970e-01 2.021630e-01 -3.927300e-01 -Si 1.056390e-02 8.140610e+00 2.745800e+00 -1.011970e-01 2.313140e-01 -2.221330e-01 -Si -1.311750e-02 5.409290e+00 5.454460e+00 2.777050e-01 -1.822560e-02 -3.601120e-01 -Si 2.680200e+00 8.152210e+00 5.485660e+00 2.124110e-01 6.694270e-02 -7.111120e-01 -Si -7.117480e-03 2.693450e+00 8.168520e+00 5.066330e-01 2.876960e-01 -4.873200e-01 -Si 2.754490e+00 5.441670e+00 8.154740e+00 -4.715880e-01 -4.134470e-01 5.717870e-02 -Si 5.430250e+00 8.117480e+00 8.137470e+00 9.059790e-02 4.761600e-01 -9.552170e-02 -Si 2.240010e-02 8.135670e+00 8.120220e+00 -2.925160e-01 2.830530e-01 2.198080e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966856e+02 stress="-1.569782e+02 -2.356135e+02 -2.721635e+02 -3.208227e+02 9.646278e+02 1.365754e+03" pbc="T T T" -Si 6.757220e+00 1.344700e+00 1.388520e+00 7.102140e-02 -5.565810e-01 -4.655640e-01 -Si 9.493600e+00 4.069540e+00 1.340910e+00 -1.957640e-01 -3.064130e-01 -1.132620e-01 -Si 9.498920e+00 1.369610e+00 4.059670e+00 -2.340850e-01 2.794980e-01 2.763990e-01 -Si 1.420200e+00 1.338830e+00 1.382630e+00 -7.099960e-01 2.097540e-01 -2.197350e-01 -Si 4.065870e+00 4.040310e+00 1.366790e+00 -2.820610e-01 5.642910e-01 -5.253730e-02 -Si 6.830020e+00 6.809490e+00 1.340340e+00 -5.028750e-01 -3.685780e-01 -2.234980e-02 -Si 9.568800e+00 9.521590e+00 1.358040e+00 -4.983180e-01 2.582190e-01 4.775740e-01 -Si 4.095610e+00 1.360070e+00 4.091800e+00 1.834810e-02 -1.207960e-01 -4.173180e-02 -Si 6.819120e+00 4.050670e+00 4.015340e+00 -2.436600e-01 4.053570e-01 5.947180e-01 -Si 9.514330e+00 6.791280e+00 4.076140e+00 -9.475040e-02 -4.392420e-01 2.817690e-01 -Si 6.815900e+00 1.384210e+00 6.785540e+00 2.128710e-02 1.726420e-01 3.130980e-01 -Si 9.513350e+00 4.067280e+00 6.824060e+00 -5.275530e-02 1.363810e-01 4.843840e-01 -Si 9.526570e+00 1.341240e+00 9.473960e+00 -8.365890e-01 2.766550e-01 6.020220e-01 -Si 1.274500e+00 6.801940e+00 1.355570e+00 1.073610e+00 -6.986800e-01 -2.637940e-01 -Si 4.043310e+00 9.486980e+00 1.339770e+00 7.859120e-01 -4.345080e-01 -1.432450e-01 -Si 1.363640e+00 4.058320e+00 4.066050e+00 -3.664530e-01 7.500620e-01 -4.333050e-01 -Si 4.044110e+00 6.811380e+00 4.121260e+00 3.288920e-01 -6.013100e-02 -8.193260e-01 -Si 6.759090e+00 9.497850e+00 4.046850e+00 2.028760e-01 -3.144220e-01 4.823190e-01 -Si 1.379210e+00 1.373350e+00 6.754580e+00 -3.963330e-01 3.480920e-01 5.531100e-02 -Si 4.077820e+00 4.110390e+00 6.757300e+00 4.580100e-01 -1.667610e-01 1.386460e-02 -Si 6.788170e+00 6.770260e+00 6.794110e+00 4.450680e-01 -3.575370e-01 6.222950e-02 -Si 9.448870e+00 9.485530e+00 6.739910e+00 8.412940e-01 1.479630e-01 7.171450e-01 -Si 4.063350e+00 1.339280e+00 9.486600e+00 5.125640e-02 9.214960e-01 8.227780e-02 -Si 6.768710e+00 4.069760e+00 9.586450e+00 -2.613470e-01 2.560530e-01 -6.347780e-01 -Si 9.502980e+00 6.804970e+00 9.513260e+00 4.469650e-02 2.410620e-01 9.030510e-02 -Si 1.352360e+00 9.523390e+00 4.072500e+00 1.285780e-01 -1.945390e-01 5.790830e-01 -Si 1.384500e+00 6.744760e+00 6.791750e+00 -4.885090e-01 1.962160e-01 3.829610e-01 -Si 4.045200e+00 9.488670e+00 6.807220e+00 6.238050e-01 3.919800e-01 6.671680e-02 -Si 1.365130e+00 4.064640e+00 9.523540e+00 -1.355660e-01 8.816120e-02 -7.237870e-01 -Si 4.082110e+00 6.822900e+00 9.502730e+00 -3.129830e-01 -6.012610e-01 1.268330e-01 -Si 6.776060e+00 9.507610e+00 9.461500e+00 3.155880e-01 -2.051550e-01 4.168020e-01 -Si 1.364520e+00 9.516210e+00 9.535170e+00 -1.637180e-01 7.605380e-02 -8.866050e-01 -Si 5.429500e+00 -2.399030e-02 -3.776270e-02 -2.891670e-01 1.916480e-01 5.324550e-01 -Si 8.091140e+00 2.669890e+00 1.627870e-03 9.973100e-01 1.244660e-01 2.589910e-01 -Si 8.128980e+00 -2.596830e-02 2.737220e+00 4.281200e-01 3.340530e-01 -4.941780e-01 -Si 1.585610e-02 5.924560e-02 -1.565530e-02 3.557830e-01 -6.985830e-01 4.685880e-01 -Si 2.671340e+00 2.734560e+00 1.166970e-02 1.114220e+00 -7.289690e-01 -1.800150e-01 -Si 5.372000e+00 5.457830e+00 3.209550e-02 8.559120e-01 -1.400330e-01 -4.355740e-02 -Si 8.162560e+00 8.210230e+00 3.577700e-02 1.030190e-01 -4.074930e-01 -8.761710e-01 -Si 2.764200e+00 -2.951960e-02 2.722750e+00 -3.141430e-01 3.241670e-01 2.832950e-01 -Si 5.422000e+00 2.705680e+00 2.712570e+00 8.060300e-02 -1.078090e-01 1.023380e-01 -Si 8.144060e+00 5.450700e+00 2.709090e+00 4.990990e-01 -1.995090e-01 -2.846230e-01 -Si 5.465890e+00 7.765330e-03 5.474940e+00 -6.278030e-01 -2.667930e-01 -4.450560e-01 -Si 8.168720e+00 2.775900e+00 5.467020e+00 -7.871090e-02 -8.371670e-01 -8.316660e-01 -Si 8.150200e+00 6.584000e-03 8.138510e+00 -5.454340e-02 -1.897990e-01 -3.190050e-01 -Si -1.721580e-02 5.399500e+00 -4.649780e-02 -1.276330e-01 4.906050e-01 6.951170e-01 -Si 2.691450e+00 8.116360e+00 -1.129980e-02 -1.718160e-01 4.146720e-01 3.684900e-01 -Si 1.821580e-02 2.707860e+00 2.689230e+00 -1.000790e-01 -5.908840e-02 1.980040e-01 -Si 2.720080e+00 5.449010e+00 2.692110e+00 -4.817980e-01 -1.700230e-02 3.851620e-01 -Si 5.452350e+00 8.099800e+00 2.677510e+00 -8.348950e-01 6.642810e-01 4.931250e-01 -Si -3.820660e-02 2.303610e-02 5.433380e+00 4.061140e-01 -2.510240e-01 -2.598680e-01 -Si 2.722370e+00 2.776080e+00 5.375130e+00 2.020280e-01 -8.863710e-01 8.006760e-01 -Si 5.468070e+00 5.433420e+00 5.371730e+00 -2.696130e-01 -1.174050e-01 5.203210e-01 -Si 8.135520e+00 8.129630e+00 5.405520e+00 -4.338420e-01 -6.878710e-04 -4.863160e-02 -Si 2.706420e+00 2.556090e-02 8.122250e+00 -5.890730e-02 -5.218360e-01 3.517250e-01 -Si 5.454180e+00 2.754790e+00 8.136630e+00 -4.847620e-01 -3.856460e-01 2.165670e-01 -Si 8.159290e+00 5.403500e+00 8.226980e+00 -4.772000e-01 3.267950e-01 -7.450920e-01 -Si 1.675340e-02 8.128460e+00 2.755120e+00 -3.646870e-01 6.036390e-01 -3.726780e-01 -Si -1.426420e-02 5.398200e+00 5.465410e+00 3.598550e-01 2.561200e-01 -5.614760e-01 -Si 2.681970e+00 8.157670e+00 5.501840e+00 8.237850e-02 1.517640e-02 -1.021350e+00 -Si -8.642620e-03 2.684810e+00 8.170370e+00 6.944670e-01 4.538050e-01 -5.464950e-01 -Si 2.756000e+00 5.434970e+00 8.160360e+00 -3.904630e-01 -1.653220e-01 7.703810e-02 -Si 5.422310e+00 8.111980e+00 8.138250e+00 1.090220e-01 5.771710e-01 -1.296760e-01 -Si 1.975830e-02 8.135440e+00 8.122310e+00 -3.623500e-01 3.086060e-01 1.218600e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.964446e+02 stress="-1.513313e+02 -2.314010e+02 -2.360041e+02 3.829272e+02 2.474166e+02 1.717797e+02" pbc="T T T" -Si 6.763220e+00 1.330440e+00 1.392600e+00 -1.681310e-01 -4.905060e-01 -5.278990e-01 -Si 9.502490e+00 4.064290e+00 1.355180e+00 -5.294860e-01 -2.341590e-01 -4.872420e-01 -Si 9.500800e+00 1.375910e+00 4.047660e+00 -1.922730e-01 3.010340e-01 5.206740e-01 -Si 1.425930e+00 1.335370e+00 1.381490e+00 -7.760510e-01 2.816360e-01 -2.314240e-01 -Si 4.069330e+00 4.036110e+00 1.369660e+00 -4.947740e-01 5.545180e-01 -1.536870e-01 -Si 6.819260e+00 6.803910e+00 1.341160e+00 -3.205380e-01 -3.277620e-01 -1.209440e-01 -Si 9.570790e+00 9.538060e+00 1.353760e+00 -4.837420e-01 -4.459490e-02 6.072220e-01 -Si 4.100570e+00 1.369040e+00 4.085780e+00 6.036020e-02 -3.571480e-01 4.036230e-02 -Si 6.822950e+00 4.048780e+00 4.023230e+00 -1.677460e-01 3.194000e-01 4.386630e-01 -Si 9.512440e+00 6.788310e+00 4.079030e+00 -9.307170e-02 -5.273490e-01 3.157040e-01 -Si 6.819630e+00 1.385640e+00 6.781020e+00 1.187940e-01 2.005450e-01 4.354300e-01 -Si 9.522290e+00 4.068070e+00 6.823660e+00 -1.357090e-01 8.737770e-02 6.568980e-01 -Si 9.533490e+00 1.339110e+00 9.481140e+00 -9.895690e-01 3.761570e-01 4.749600e-01 -Si 1.262660e+00 6.796250e+00 1.356420e+00 1.307930e+00 -5.623790e-01 -4.234180e-01 -Si 4.042550e+00 9.486010e+00 1.346580e+00 8.360720e-01 -6.946190e-01 -4.081140e-01 -Si 1.355660e+00 4.058850e+00 4.068300e+00 -2.811700e-01 7.310910e-01 -5.863680e-01 -Si 4.043780e+00 6.817030e+00 4.112920e+00 2.468040e-01 -1.861020e-01 -7.078780e-01 -Si 6.747110e+00 9.493650e+00 4.040930e+00 5.075850e-01 -3.446110e-01 4.671570e-01 -Si 1.383560e+00 1.369980e+00 6.755780e+00 -3.849990e-01 5.726460e-01 -1.603490e-01 -Si 4.083820e+00 4.109580e+00 6.764060e+00 5.058620e-01 1.343880e-01 -2.353830e-01 -Si 6.788680e+00 6.771870e+00 6.795960e+00 4.674090e-01 -4.859790e-01 1.842920e-01 -Si 9.443300e+00 9.490750e+00 6.733390e+00 9.056010e-01 -4.741670e-02 7.143980e-01 -Si 4.055390e+00 1.337600e+00 9.496960e+00 2.712560e-01 1.090850e+00 -2.361970e-01 -Si 6.761230e+00 4.080950e+00 9.591320e+00 -2.136800e-01 1.450660e-01 -5.149570e-01 -Si 9.497540e+00 6.802600e+00 9.520250e+00 1.708010e-01 2.752510e-01 3.256560e-02 -Si 1.346760e+00 9.526320e+00 4.079270e+00 2.837780e-01 -2.159490e-01 4.883720e-01 -Si 1.386810e+00 6.743810e+00 6.798750e+00 -5.278830e-01 1.759450e-01 3.477800e-01 -Si 4.043370e+00 9.487520e+00 6.810460e+00 6.620160e-01 5.332470e-01 5.542030e-02 -Si 1.362740e+00 4.076070e+00 9.516680e+00 -1.781280e-01 -1.864400e-01 -6.120900e-01 -Si 4.075020e+00 6.830070e+00 9.516880e+00 -2.120480e-01 -8.347300e-01 -2.610400e-01 -Si 6.774980e+00 9.510910e+00 9.444470e+00 3.259870e-01 -2.965220e-01 6.018270e-01 -Si 1.368080e+00 9.513730e+00 9.529320e+00 -2.277780e-01 1.882190e-01 -8.030600e-01 -Si 5.421360e+00 -3.434540e-02 -4.156970e-02 -1.184600e-01 2.807960e-01 6.152570e-01 -Si 8.078800e+00 2.658560e+00 8.984220e-03 1.229760e+00 3.468820e-01 2.074940e-01 -Si 8.137710e+00 -1.593960e-02 2.743580e+00 2.616880e-01 7.430200e-02 -5.395120e-01 -Si 1.438340e-02 6.896760e-02 -1.545670e-02 5.649700e-01 -8.849770e-01 4.205190e-01 -Si 2.665610e+00 2.733330e+00 3.535230e-03 1.140700e+00 -5.912440e-01 -1.377980e-02 -Si 5.353030e+00 5.463380e+00 3.599410e-02 1.053470e+00 -2.026820e-01 -3.146690e-02 -Si 8.162260e+00 8.211180e+00 3.022410e-02 -3.169350e-02 -3.158530e-01 -7.451720e-01 -Si 2.774240e+00 -3.900250e-02 2.713610e+00 -5.054940e-01 5.097140e-01 5.615290e-01 -Si 5.425870e+00 2.704800e+00 2.707980e+00 2.023410e-01 -1.158160e-01 1.736350e-01 -Si 8.139300e+00 5.447030e+00 2.711570e+00 5.678570e-01 -1.879310e-01 -2.796870e-01 -Si 5.477720e+00 -1.557900e-03 5.475060e+00 -9.170070e-01 -7.053050e-02 -4.722480e-01 -Si 8.183310e+00 2.779460e+00 5.472830e+00 -2.168740e-01 -8.951710e-01 -9.521440e-01 -Si 8.162060e+00 2.849190e-03 8.134890e+00 -2.115790e-01 -6.654430e-03 -2.974340e-01 -Si -1.660870e-02 5.398340e+00 -4.607710e-02 -2.550820e-01 4.494590e-01 7.338530e-01 -Si 2.701270e+00 8.105060e+00 -2.551970e-02 -5.084270e-01 6.650840e-01 8.058900e-01 -Si 9.271300e-03 2.709090e+00 2.678330e+00 2.379960e-01 -1.620870e-01 4.161850e-01 -Si 2.712350e+00 5.449900e+00 2.683950e+00 -4.145420e-01 -7.508660e-02 5.407140e-01 -Si 5.452080e+00 8.089840e+00 2.673430e+00 -9.011880e-01 8.439600e-01 4.869020e-01 -Si -4.361450e-02 2.814680e-02 5.433590e+00 4.459700e-01 -2.178180e-01 -3.163630e-01 -Si 2.733200e+00 2.791170e+00 5.369700e+00 3.801590e-02 -1.134280e+00 9.112830e-01 -Si 5.485070e+00 5.439920e+00 5.358440e+00 -6.082800e-01 -1.763320e-01 7.679160e-01 -Si 8.125100e+00 8.119720e+00 5.404610e+00 -3.309310e-01 2.207250e-01 -9.305530e-02 -Si 2.702440e+00 3.752680e-02 8.118900e+00 5.198400e-02 -7.537540e-01 4.339770e-01 -Si 5.458630e+00 2.773290e+00 8.132430e+00 -5.592960e-01 -8.150220e-01 4.231120e-01 -Si 8.163730e+00 5.398810e+00 8.238960e+00 -5.381370e-01 4.166100e-01 -9.500880e-01 -Si 1.987570e-02 8.121370e+00 2.761270e+00 -5.377900e-01 8.177770e-01 -4.657030e-01 -Si -1.238260e-02 5.389290e+00 5.471650e+00 3.549450e-01 4.967180e-01 -6.145210e-01 -Si 2.684500e+00 8.163230e+00 5.509400e+00 1.446010e-02 -8.091600e-02 -1.127120e+00 -Si -4.341660e-03 2.680010e+00 8.167620e+00 6.896800e-01 5.375030e-01 -4.761530e-01 -Si 2.754190e+00 5.426860e+00 8.166600e+00 -2.530320e-01 9.379730e-02 3.139410e-02 -Si 5.415320e+00 8.111340e+00 8.137960e+00 1.399670e-01 5.347750e-01 -1.115090e-01 -Si 1.404220e-02 8.137810e+00 8.125460e+00 -3.794770e-01 2.669520e-01 4.462750e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.964586e+02 stress="-9.232062e+01 -1.670557e+02 -1.459194e+02 9.593107e+02 -4.885512e+02 -1.092750e+03" pbc="T T T" -Si 6.767850e+00 1.312060e+00 1.392200e+00 -3.037450e-01 -2.866230e-01 -5.170180e-01 -Si 9.506970e+00 4.057040e+00 1.365370e+00 -6.789380e-01 -1.300210e-01 -7.080990e-01 -Si 9.501070e+00 1.384700e+00 4.040020e+00 -7.613270e-02 1.931360e-01 6.238970e-01 -Si 1.425110e+00 1.334300e+00 1.378410e+00 -6.815150e-01 3.002740e-01 -1.938370e-01 -Si 4.068640e+00 4.036630e+00 1.371280e+00 -5.704410e-01 4.798730e-01 -1.825960e-01 -Si 6.805790e+00 6.795610e+00 1.341010e+00 -8.970690e-02 -1.625710e-01 -1.441460e-01 -Si 9.568640e+00 9.554130e+00 1.354560e+00 -4.418490e-01 -3.614010e-01 5.550910e-01 -Si 4.106010e+00 1.375010e+00 4.080100e+00 5.378910e-02 -5.167860e-01 1.153330e-01 -Si 6.825360e+00 4.049620e+00 4.034850e+00 -8.462050e-02 2.048660e-01 2.256470e-01 -Si 9.509760e+00 6.780930e+00 4.084550e+00 -8.160490e-02 -4.554120e-01 2.442750e-01 -Si 6.824290e+00 1.388730e+00 6.780140e+00 9.964040e-02 1.391730e-01 4.199200e-01 -Si 9.530080e+00 4.069590e+00 6.828730e+00 -2.013960e-01 2.714150e-02 5.849610e-01 -Si 9.532100e+00 1.340140e+00 9.492330e+00 -8.653900e-01 3.842820e-01 2.505910e-01 -Si 1.261880e+00 6.785850e+00 1.353740e+00 1.303310e+00 -2.705140e-01 -4.262590e-01 -Si 4.048810e+00 9.479240e+00 1.350000e+00 6.592580e-01 -7.171200e-01 -5.237830e-01 -Si 1.345320e+00 4.065520e+00 4.065640e+00 -1.008570e-01 5.120510e-01 -5.631550e-01 -Si 4.045520e+00 6.821080e+00 4.098590e+00 1.181910e-01 -3.097100e-01 -4.819040e-01 -Si 6.739410e+00 9.486570e+00 4.038970e+00 6.991860e-01 -2.523260e-01 3.554990e-01 -Si 1.384640e+00 1.371380e+00 6.755670e+00 -3.031920e-01 5.831540e-01 -2.871190e-01 -Si 4.094060e+00 4.109840e+00 6.768890e+00 4.186470e-01 3.244240e-01 -3.609770e-01 -Si 6.793100e+00 6.769420e+00 6.799340e+00 3.329970e-01 -4.505040e-01 2.246930e-01 -Si 9.445400e+00 9.495580e+00 6.732890e+00 8.117430e-01 -2.080250e-01 5.503960e-01 -Si 4.049740e+00 1.345060e+00 9.505340e+00 4.487980e-01 9.522730e-01 -4.784880e-01 -Si 6.751990e+00 4.093320e+00 9.591790e+00 -6.213400e-02 -5.296210e-02 -3.663300e-01 -Si 9.493540e+00 6.802540e+00 9.527480e+00 2.464510e-01 2.373490e-01 -7.616020e-02 -Si 1.343530e+00 9.527420e+00 4.090150e+00 3.611600e-01 -1.947370e-01 2.597900e-01 -Si 1.384660e+00 6.744410e+00 6.808670e+00 -4.817660e-01 2.002740e-01 2.074170e-01 -Si 4.047110e+00 9.490850e+00 6.814120e+00 5.493350e-01 5.533090e-01 -2.716780e-02 -Si 1.358880e+00 4.085940e+00 9.504690e+00 -1.469010e-01 -4.193390e-01 -3.149680e-01 -Si 4.066130e+00 6.830220e+00 9.528860e+00 -7.924670e-02 -8.754930e-01 -5.430470e-01 -Si 6.776630e+00 9.511740e+00 9.432560e+00 2.606870e-01 -2.839640e-01 7.018440e-01 -Si 1.369700e+00 9.512810e+00 9.516690e+00 -2.690920e-01 2.171760e-01 -5.552560e-01 -Si 5.412210e+00 -4.232200e-02 -4.021760e-02 6.179200e-02 3.237900e-01 5.241910e-01 -Si 8.076800e+00 2.650200e+00 1.808440e-02 1.142780e+00 5.503350e-01 1.020550e-01 -Si 8.148640e+00 -5.265100e-03 2.745410e+00 2.301260e-02 -1.751330e-01 -4.402660e-01 -Si 1.763120e-02 7.117620e-02 -1.171370e-02 5.905420e-01 -9.487000e-01 2.788910e-01 -Si 2.669510e+00 2.727120e+00 -4.738840e-03 9.242790e-01 -3.116140e-01 1.234330e-01 -Si 5.342970e+00 5.467190e+00 3.960100e-02 1.058150e+00 -2.680260e-01 -4.913080e-02 -Si 8.161710e+00 8.209410e+00 1.840170e-02 -1.488130e-01 -2.223350e-01 -4.324110e-01 -Si 2.780000e+00 -4.419500e-02 2.709180e+00 -6.151970e-01 5.739060e-01 6.797730e-01 -Si 5.431450e+00 2.702960e+00 2.704850e+00 2.724450e-01 -8.217440e-02 1.929630e-01 -Si 8.139320e+00 5.441740e+00 2.711680e+00 5.083070e-01 -1.781490e-01 -2.270790e-01 -Si 5.481850e+00 -1.146010e-02 5.471190e+00 -9.688390e-01 1.629050e-01 -4.137990e-01 -Si 8.196050e+00 2.775470e+00 5.470630e+00 -3.377920e-01 -7.613910e-01 -8.438090e-01 -Si 8.172140e+00 -9.531600e-04 8.128800e+00 -3.272890e-01 1.623090e-01 -1.764820e-01 -Si -1.813660e-02 5.400970e+00 -3.945700e-02 -3.047250e-01 3.129060e-01 6.280110e-01 -Si 2.706800e+00 8.099380e+00 -3.299770e-02 -7.129500e-01 7.865290e-01 9.934300e-01 -Si 2.281160e-03 2.708990e+00 2.670930e+00 4.518080e-01 -1.763210e-01 5.493710e-01 -Si 2.701130e+00 5.450140e+00 2.680360e+00 -2.472980e-01 -1.256480e-01 5.882160e-01 -Si 5.444250e+00 8.087010e+00 2.673480e+00 -7.395560e-01 8.555650e-01 4.111880e-01 -Si -4.522950e-02 3.142150e-02 5.431150e+00 4.335170e-01 -1.364900e-01 -2.888810e-01 -Si 2.744340e+00 2.796690e+00 5.371940e+00 -1.339010e-01 -1.133890e+00 8.214710e-01 -Si 5.496930e+00 5.444970e+00 5.351650e+00 -8.310620e-01 -1.704370e-01 8.851280e-01 -Si 8.111950e+00 8.111640e+00 5.402970e+00 -8.393330e-02 3.635060e-01 -2.736160e-02 -Si 2.698910e+00 4.318550e-02 8.119200e+00 1.701480e-01 -7.545410e-01 4.147340e-01 -Si 5.458370e+00 2.784930e+00 8.131780e+00 -5.125710e-01 -1.047680e+00 5.211100e-01 -Si 8.163620e+00 5.397660e+00 8.242930e+00 -4.813080e-01 4.465860e-01 -9.544110e-01 -Si 1.847840e-02 8.121160e+00 2.763480e+00 -5.724210e-01 8.210790e-01 -4.890290e-01 -Si -7.512840e-03 5.384570e+00 5.472720e+00 2.659230e-01 6.438630e-01 -5.097980e-01 -Si 2.687200e+00 8.168060e+00 5.507440e+00 2.157120e-02 -2.069890e-01 -1.008700e+00 -Si 5.739620e-03 2.679750e+00 8.160860e+00 4.859390e-01 5.172870e-01 -2.929990e-01 -Si 2.750230e+00 5.419510e+00 8.173060e+00 -1.033410e-01 2.949170e-01 -8.502510e-02 -Si 5.409540e+00 8.115180e+00 8.136740e+00 1.876730e-01 3.581820e-01 -4.999780e-02 -Si 5.120760e-03 8.142440e+00 8.129020e+00 -3.215530e-01 1.646080e-01 6.174420e-03 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966755e+02 stress="-1.414756e+01 -8.502257e+01 -5.301770e+01 1.185377e+03 -1.026673e+03 -1.951612e+03" pbc="T T T" -Si 6.769970e+00 1.291310e+00 1.387410e+00 -3.048480e-01 2.700670e-02 -4.310930e-01 -Si 9.505770e+00 4.048690e+00 1.369630e+00 -6.172280e-01 -1.160390e-02 -7.253380e-01 -Si 9.500720e+00 1.395070e+00 4.037640e+00 7.745240e-02 -2.667950e-02 5.784340e-01 -Si 1.418540e+00 1.335760e+00 1.373680e+00 -4.502720e-01 2.572650e-01 -1.145860e-01 -Si 4.063170e+00 4.041230e+00 1.371380e+00 -4.865060e-01 3.560410e-01 -1.274020e-01 -Si 6.791550e+00 6.785970e+00 1.339670e+00 1.480190e-01 8.797060e-02 -8.144110e-02 -Si 9.562700e+00 9.567130e+00 1.360010e+00 -3.849150e-01 -6.356500e-01 3.370640e-01 -Si 4.111870e+00 1.376620e+00 4.075400e+00 -8.318440e-03 -5.588150e-01 1.693730e-01 -Si 6.827020e+00 4.052220e+00 4.048390e+00 -2.080830e-02 9.323490e-02 -2.369470e-03 -Si 9.506390e+00 6.769740e+00 4.092100e+00 -6.046430e-02 -2.310280e-01 8.042000e-02 -Si 6.829730e+00 1.392970e+00 6.782780e+00 -3.276290e-02 3.965480e-03 2.743010e-01 -Si 9.536160e+00 4.071360e+00 6.838660e+00 -2.461980e-01 -2.765040e-02 2.925290e-01 -Si 9.523460e+00 1.344410e+00 9.505630e+00 -5.005160e-01 3.033240e-01 -2.555990e-02 -Si 1.272110e+00 6.773180e+00 1.347520e+00 1.045780e+00 1.065110e-01 -2.582050e-01 -Si 4.060590e+00 9.466500e+00 1.349050e+00 2.890220e-01 -4.805790e-01 -4.650380e-01 -Si 1.334170e+00 4.076480e+00 4.058270e+00 1.475200e-01 1.532350e-01 -3.577190e-01 -Si 4.048280e+00 6.822500e+00 4.080170e+00 -2.327430e-02 -4.018090e-01 -1.741240e-01 -Si 6.737610e+00 9.477410e+00 4.040010e+00 7.346440e-01 -5.615030e-02 1.935600e-01 -Si 1.383160e+00 1.377640e+00 6.753190e+00 -1.770620e-01 3.873080e-01 -2.852930e-01 -Si 4.107810e+00 4.112770e+00 6.770720e+00 2.007090e-01 3.452760e-01 -3.373100e-01 -Si 6.800290e+00 6.763220e+00 6.804580e+00 7.361160e-02 -2.538740e-01 1.672800e-01 -Si 9.454370e+00 9.498690e+00 6.737050e+00 5.824440e-01 -2.923370e-01 2.763630e-01 -Si 4.047870e+00 1.360500e+00 9.509720e+00 5.325750e-01 5.373160e-01 -5.747440e-01 -Si 6.742270e+00 4.105200e+00 9.589110e+00 1.674450e-01 -3.052840e-01 -2.239980e-01 -Si 9.491590e+00 6.804490e+00 9.534050e+00 2.462930e-01 1.472960e-01 -2.068480e-01 -Si 1.343340e+00 9.526870e+00 4.103190e+00 3.417590e-01 -1.440040e-01 -5.569240e-02 -Si 1.378420e+00 6.746750e+00 6.820310e+00 -3.539220e-01 2.671310e-01 -8.256420e-03 -Si 4.055490e+00 9.498840e+00 6.817520e+00 3.171410e-01 4.377340e-01 -1.592140e-01 -Si 1.353800e+00 4.092270e+00 9.490090e+00 -4.619310e-02 -5.561630e-01 1.024420e-01 -Si 4.056560e+00 6.822990e+00 9.536300e+00 5.953710e-02 -7.104870e-01 -6.601800e-01 -Si 6.780490e+00 9.510200e+00 9.426600e+00 1.379700e-01 -1.764240e-01 7.107930e-01 -Si 1.369040e+00 9.513700e+00 9.499360e+00 -2.755380e-01 1.588460e-01 -1.960110e-01 -Si 5.403570e+00 -4.755370e-02 -3.447620e-02 2.139650e-01 3.166960e-01 2.765660e-01 -Si 8.084400e+00 2.646510e+00 2.802610e-02 7.655410e-01 6.809730e-01 -5.193790e-02 -Si 8.159750e+00 3.945760e-03 2.743530e+00 -2.350190e-01 -3.681380e-01 -2.391890e-01 -Si 2.581160e-02 6.533860e-02 -5.614990e-03 4.218750e-01 -8.698960e-01 8.190460e-02 -Si 2.681220e+00 2.718280e+00 -1.199440e-02 5.269050e-01 3.351480e-02 2.033100e-01 -Si 5.341870e+00 5.468710e+00 4.276500e-02 8.863400e-01 -3.248560e-01 -9.574010e-02 -Si 8.159910e+00 8.205720e+00 2.945590e-03 -2.168740e-01 -1.465630e-01 -8.403070e-03 -Si 2.780560e+00 -4.455080e-02 2.710460e+00 -6.173500e-01 5.094740e-01 6.061480e-01 -Si 5.439300e+00 2.700430e+00 2.703330e+00 2.569400e-01 -1.783470e-02 1.560510e-01 -Si 8.143630e+00 5.434920e+00 2.709860e+00 3.387910e-01 -1.581830e-01 -1.487680e-01 -Si 5.477850e+00 -1.997030e-02 5.463810e+00 -7.635550e-01 3.861590e-01 -2.830220e-01 -Si 8.205910e+00 2.765050e+00 5.461320e+00 -4.235430e-01 -4.664470e-01 -5.344360e-01 -Si 8.179440e+00 -3.401700e-03 8.121230e+00 -3.885360e-01 2.754290e-01 1.248750e-02 -Si -2.221380e-02 5.406240e+00 -2.753370e-02 -2.598430e-01 1.132190e-01 3.956130e-01 -Si 2.706350e+00 8.100350e+00 -3.215660e-02 -7.432090e-01 7.570000e-01 8.847550e-01 -Si -9.466570e-04 2.707430e+00 2.668180e+00 5.014680e-01 -1.013530e-01 5.682160e-01 -Si 2.687830e+00 5.449310e+00 2.681720e+00 -1.540060e-02 -1.546430e-01 5.138690e-01 -Si 5.430200e+00 8.091400e+00 2.677010e+00 -3.839740e-01 6.918900e-01 2.795610e-01 -Si -4.314750e-02 3.353380e-02 5.426280e+00 3.839200e-01 -4.145070e-02 -1.859530e-01 -Si 2.754360e+00 2.792660e+00 5.381110e+00 -2.741580e-01 -8.905830e-01 5.451150e-01 -Si 5.501770e+00 5.448590e+00 5.352350e+00 -8.884490e-01 -1.091520e-01 8.447550e-01 -Si 8.098140e+00 8.106600e+00 5.401170e+00 2.555490e-01 3.969910e-01 1.267700e-01 -Si 2.696820e+00 4.251920e-02 8.122990e+00 2.649020e-01 -5.390900e-01 2.945230e-01 -Si 5.453790e+00 2.787760e+00 8.135500e+00 -3.443100e-01 -1.029020e+00 4.772380e-01 -Si 8.159460e+00 5.400290e+00 8.238840e+00 -3.260760e-01 4.034280e-01 -7.608700e-01 -Si 1.227520e-02 8.127850e+00 2.761540e+00 -4.535750e-01 6.127960e-01 -4.375600e-01 -Si -4.049700e-04 5.385300e+00 5.469490e+00 1.129810e-01 6.601930e-01 -2.860950e-01 -Si 2.690130e+00 8.171120e+00 5.496950e+00 8.526100e-02 -3.321900e-01 -6.984060e-01 -Si 1.988650e-02 2.683870e+00 8.151630e+00 1.322720e-01 3.949230e-01 -3.676440e-02 -Si 2.745350e+00 5.414620e+00 8.178750e+00 1.663840e-02 3.927250e-01 -2.533420e-01 -Si 5.405370e+00 8.122050e+00 8.135110e+00 2.432780e-01 9.659740e-02 3.695590e-02 -Si -6.506360e-03 8.148450e+00 8.132670e+00 -1.858510e-01 2.646540e-02 4.510100e-03 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968564e+02 stress="-5.353353e+01 -1.353929e+02 -8.583176e+01 1.016295e+03 -1.239996e+03 -2.057611e+03" pbc="T T T" -Si 6.769560e+00 1.270820e+00 1.378970e+00 -1.864790e-01 3.947390e-01 -2.826810e-01 -Si 9.499400e+00 4.040240e+00 1.367800e+00 -3.747150e-01 1.020360e-01 -5.453050e-01 -Si 9.501030e+00 1.405170e+00 4.040130e+00 2.178660e-01 -3.049720e-01 4.129700e-01 -Si 1.408150e+00 1.339390e+00 1.367990e+00 -1.371310e-01 1.601320e-01 -1.231290e-02 -Si 4.053620e+00 4.048860e+00 1.370440e+00 -2.584810e-01 1.963360e-01 -6.444140e-03 -Si 6.778550e+00 6.777100e+00 1.337690e+00 3.520650e-01 3.526810e-01 5.152350e-02 -Si 9.553470e+00 9.574740e+00 1.368280e+00 -3.195430e-01 -8.198100e-01 1.582480e-02 -Si 4.117640e+00 1.373520e+00 4.072130e+00 -1.154570e-01 -4.735690e-01 1.905280e-01 -Si 6.828470e+00 4.055640e+00 4.061930e+00 4.818950e-03 7.985960e-03 -2.032920e-01 -Si 9.502500e+00 6.756650e+00 4.100300e+00 -2.843560e-02 9.119330e-02 -1.380000e-01 -Si 6.834830e+00 1.397210e+00 6.787710e+00 -2.355890e-01 -1.705000e-01 4.679720e-02 -Si 9.540130e+00 4.072910e+00 6.851010e+00 -2.741030e-01 -5.976180e-02 -1.351930e-01 -Si 9.510620e+00 1.351240e+00 9.518730e+00 3.378520e-03 1.566150e-01 -2.914180e-01 -Si 1.291170e+00 6.761430e+00 1.339190e+00 5.700640e-01 4.775650e-01 4.485220e-02 -Si 4.074780e+00 9.449790e+00 1.344210e+00 -1.886010e-01 -3.554460e-02 -2.559270e-01 -Si 1.324300e+00 4.088730e+00 4.047930e+00 4.123700e-01 -2.493700e-01 -1.034250e-02 -Si 4.050850e+00 6.820500e+00 4.060290e+00 -1.448050e-01 -4.404410e-01 1.689450e-01 -Si 6.742000e+00 9.467800e+00 4.042730e+00 6.120930e-01 1.970930e-01 3.986230e-02 -Si 1.380160e+00 1.387130e+00 6.748350e+00 -3.415480e-02 5.809930e-02 -1.540080e-01 -Si 4.123210e+00 4.118530e+00 6.769750e+00 -1.141350e-01 1.938210e-01 -1.807170e-01 -Si 6.808080e+00 6.754920e+00 6.811190e+00 -2.376780e-01 4.882500e-02 2.949860e-02 -Si 9.468290e+00 9.499350e+00 6.743550e+00 2.699260e-01 -2.771540e-01 -2.753920e-02 -Si 4.050490e+00 1.380430e+00 9.509280e+00 5.007730e-01 -4.282420e-02 -5.050980e-01 -Si 6.734010e+00 4.114460e+00 9.584490e+00 4.222310e-01 -5.521080e-01 -1.132190e-01 -Si 9.491710e+00 6.807680e+00 9.538850e+00 1.671240e-01 3.162230e-02 -3.210780e-01 -Si 1.346030e+00 9.525090e+00 4.115740e+00 2.360460e-01 -8.439530e-02 -3.885220e-01 -Si 1.369190e+00 6.751400e+00 6.831860e+00 -1.639610e-01 3.533270e-01 -2.486470e-01 -Si 4.066540e+00 9.510510e+00 6.819530e+00 2.481220e-02 2.041230e-01 -3.001730e-01 -Si 1.348360e+00 4.093910e+00 9.476380e+00 9.439620e-02 -5.655750e-01 5.387440e-01 -Si 4.047490e+00 6.809790e+00 9.538200e+00 1.808820e-01 -3.758920e-01 -6.017900e-01 -Si 6.785510e+00 9.507190e+00 9.426690e+00 -9.544280e-03 -1.334540e-02 6.364640e-01 -Si 1.366030e+00 9.515900e+00 9.480380e+00 -2.392480e-01 3.676520e-02 1.934710e-01 -Si 5.396730e+00 -5.009390e-02 -2.642480e-02 3.118850e-01 2.700410e-01 -6.139370e-02 -Si 8.098450e+00 2.648580e+00 3.749920e-02 2.111330e-01 6.939030e-01 -2.368220e-01 -Si 8.168870e+00 1.005790e-02 2.739610e+00 -4.492700e-01 -4.730380e-01 -5.910350e-03 -Si 3.750170e-02 5.213200e-02 1.183730e-03 9.514680e-02 -6.487240e-01 -1.198650e-01 -Si 2.697390e+00 2.709710e+00 -1.754660e-02 5.276530e-02 3.574230e-01 2.242720e-01 -Si 5.348290e+00 5.467460e+00 4.509420e-02 5.905810e-01 -3.575310e-01 -1.595530e-01 -Si 8.156300e+00 8.200750e+00 -1.257570e-02 -2.231230e-01 -9.711360e-02 4.252460e-01 -Si 2.775890e+00 -4.060500e-02 2.716810e+00 -5.083800e-01 3.417310e-01 3.606500e-01 -Si 5.449290e+00 2.697760e+00 2.703120e+00 1.462250e-01 5.964770e-02 7.552350e-02 -Si 8.150800e+00 5.426770e+00 2.706770e+00 9.874560e-02 -1.128260e-01 -6.758400e-02 -Si 5.467430e+00 -2.520760e-02 5.454030e+00 -3.527730e-01 5.482530e-01 -1.084320e-01 -Si 8.212170e+00 2.750700e+00 5.447510e+00 -4.598970e-01 -8.127070e-02 -1.043980e-01 -Si 8.183450e+00 -3.542640e-03 8.113790e+00 -3.919240e-01 3.078680e-01 2.207770e-01 -Si -2.845940e-02 5.412470e+00 -1.227360e-02 -1.270860e-01 -9.990400e-02 7.850530e-02 -Si 2.699630e+00 8.107710e+00 -2.390340e-02 -5.947190e-01 5.815810e-01 5.169170e-01 -Si 2.003330e-05 2.705050e+00 2.670210e+00 3.948290e-01 3.153600e-02 4.699000e-01 -Si 2.674410e+00 5.447190e+00 2.687430e+00 2.343220e-01 -1.514010e-01 3.328400e-01 -Si 5.412930e+00 8.101630e+00 2.682930e+00 8.245800e-02 3.850430e-01 1.160430e-01 -Si -3.778310e-02 3.527150e-02 5.419850e+00 3.132340e-01 2.766850e-02 -3.172590e-02 -Si 2.762060e+00 2.781100e+00 5.394870e+00 -3.541680e-01 -4.714430e-01 1.433280e-01 -Si 5.499100e+00 5.451290e+00 5.360200e+00 -7.739990e-01 -2.057090e-02 6.545320e-01 -Si 8.086530e+00 8.104900e+00 5.400480e+00 6.047040e-01 3.282450e-01 3.144980e-01 -Si 2.696980e+00 3.732270e-02 8.129260e+00 3.112440e-01 -1.849920e-01 9.635770e-02 -Si 5.446310e+00 2.781920e+00 8.143230e+00 -8.612630e-02 -7.766770e-01 2.992290e-01 -Si 8.152530e+00 5.406330e+00 8.228320e+00 -1.155100e-01 2.897260e-01 -4.267310e-01 -Si 2.267710e-03 8.139680e+00 2.755890e+00 -2.080990e-01 2.442080e-01 -3.165890e-01 -Si 7.652040e-03 5.391590e+00 5.463850e+00 -6.939910e-02 5.409100e-01 -1.605910e-02 -Si 2.693800e+00 8.171360e+00 5.480550e+00 1.662820e-01 -4.171430e-01 -2.727420e-01 -Si 3.512810e-02 2.691310e+00 8.142110e+00 -2.789720e-01 1.969870e-01 2.355200e-01 -Si 2.740580e+00 5.413010e+00 8.182260e+00 7.822600e-02 3.760110e-01 -4.320670e-01 -Si 5.403290e+00 8.129730e+00 8.133800e+00 2.872060e-01 -1.737400e-01 1.263840e-01 -Si -1.968800e-02 8.154680e+00 8.136360e+00 7.673470e-03 -1.121000e-01 2.157880e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968173e+02 stress="-2.733948e+02 -3.819586e+02 -2.949425e+02 5.626859e+02 -1.072903e+03 -1.368048e+03" pbc="T T T" -Si 6.767590e+00 1.253710e+00 1.368120e+00 5.163400e-04 7.441020e-01 -1.006850e-01 -Si 9.489880e+00 4.032640e+00 1.361390e+00 -2.957290e-02 1.947530e-01 -2.298240e-01 -Si 9.503160e+00 1.412670e+00 4.046130e+00 2.973850e-01 -5.672850e-01 1.816790e-01 -Si 1.396590e+00 1.344370e+00 1.362190e+00 1.805710e-01 3.571890e-02 8.697860e-02 -Si 4.041920e+00 4.058170e+00 1.369450e+00 5.973910e-02 1.684020e-02 1.363840e-01 -Si 6.768540e+00 6.771200e+00 1.336170e+00 4.896630e-01 5.475450e-01 2.146310e-01 -Si 9.541500e+00 9.575390e+00 1.376680e+00 -2.437060e-01 -8.822990e-01 -3.161080e-01 -Si 4.122390e+00 1.366430e+00 4.070460e+00 -2.394910e-01 -2.819640e-01 1.705500e-01 -Si 6.829930e+00 4.059150e+00 4.073770e+00 -1.723350e-02 -3.712730e-02 -3.421060e-01 -Si 9.498380e+00 6.744340e+00 4.107320e+00 1.499020e-02 4.260950e-01 -3.575880e-01 -Si 6.837910e+00 1.399990e+00 6.793040e+00 -4.393070e-01 -3.316180e-01 -1.892600e-01 -Si 9.541750e+00 4.073960e+00 6.862190e+00 -2.895800e-01 -5.639890e-02 -5.755380e-01 -Si 9.497800e+00 1.359390e+00 9.529370e+00 5.060430e-01 -2.041100e-02 -4.850940e-01 -Si 1.315030e+00 6.753700e+00 1.331270e+00 -2.920180e-02 7.483060e-01 3.954950e-01 -Si 4.087360e+00 9.432840e+00 1.337230e+00 -6.505320e-01 5.051990e-01 3.134890e-02 -Si 1.317930e+00 4.098880e+00 4.037540e+00 6.265880e-01 -5.893980e-01 3.974190e-01 -Si 4.052210e+00 6.814770e+00 4.041840e+00 -2.149790e-01 -4.160120e-01 4.898600e-01 -Si 6.751560e+00 9.459870e+00 4.045840e+00 3.735560e-01 4.397820e-01 -5.109260e-02 -Si 1.376870e+00 1.397100e+00 6.742250e+00 9.822860e-02 -2.938790e-01 6.924250e-02 -Si 4.137600e+00 4.125880e+00 6.767280e+00 -4.611200e-01 -7.777520e-02 5.287000e-02 -Si 6.813850e+00 6.747050e+00 6.818030e+00 -5.091430e-01 3.707600e-01 -1.459790e-01 -Si 9.484510e+00 9.497700e+00 6.749860e+00 -5.632050e-02 -1.629410e-01 -2.724580e-01 -Si 4.057330e+00 1.400000e+00 9.504600e+00 3.657250e-01 -6.284160e-01 -3.044770e-01 -Si 6.729340e+00 4.119030e+00 9.578860e+00 6.344570e-01 -7.223260e-01 -5.093680e-02 -Si 9.493220e+00 6.811140e+00 9.540930e+00 3.173100e-02 -8.503490e-02 -3.809670e-01 -Si 1.350700e+00 9.522570e+00 4.124990e+00 7.989730e-02 -3.742020e-02 -6.648040e-01 -Si 1.358570e+00 6.759080e+00 6.841300e+00 5.290500e-02 4.191960e-01 -4.583120e-01 -Si 4.077820e+00 9.523880e+00 6.819000e+00 -2.524040e-01 -9.878950e-02 -4.049370e-01 -Si 1.343720e+00 4.090790e+00 9.467230e+00 2.307710e-01 -4.448090e-01 8.791740e-01 -Si 4.039950e+00 6.793420e+00 9.535020e+00 2.655750e-01 4.706850e-02 -4.046780e-01 -Si 6.790460e+00 9.504060e+00 9.432200e+00 -1.437850e-01 1.482000e-01 4.978820e-01 -Si 1.361010e+00 9.518400e+00 9.463010e+00 -1.625670e-01 -1.034670e-01 5.210750e-01 -Si 5.392510e+00 -5.032870e-02 -1.889380e-02 3.415010e-01 2.037980e-01 -3.894040e-01 -Si 8.114300e+00 2.656510e+00 4.494120e-02 -3.554100e-01 5.698030e-01 -4.173310e-01 -Si 8.174210e+00 1.217990e-02 2.735620e+00 -5.646790e-01 -4.767440e-01 1.850000e-01 -Si 4.995110e-02 3.343110e-02 6.985840e-03 -3.120970e-01 -3.202330e-01 -2.760200e-01 -Si 2.714060e+00 2.704140e+00 -2.119850e-02 -3.758730e-01 5.763910e-01 2.091780e-01 -Si 5.359760e+00 5.463160e+00 4.605560e-02 2.480830e-01 -3.497350e-01 -2.197020e-01 -Si 8.150810e+00 8.194930e+00 -2.451500e-02 -1.745500e-01 -7.405110e-02 7.609090e-01 -Si 2.766910e+00 -3.376290e-02 2.726190e+00 -3.112390e-01 1.201580e-01 1.178520e-02 -Si 5.460480e+00 2.695590e+00 2.703550e+00 -4.131280e-02 1.293880e-01 -2.064300e-02 -Si 8.158810e+00 5.417670e+00 2.703080e+00 -1.581760e-01 -3.065040e-02 1.449430e-03 -Si 5.454050e+00 -2.581140e-02 5.443330e+00 1.490030e-01 6.050520e-01 6.923100e-02 -Si 8.214510e+00 2.735640e+00 5.432810e+00 -4.434200e-01 2.954550e-01 3.373450e-01 -Si 8.184130e+00 -1.099890e-03 8.108220e+00 -3.404610e-01 2.561830e-01 3.937460e-01 -Si -3.575620e-02 5.417880e+00 3.647070e-03 6.181090e-02 -2.675410e-01 -2.570290e-01 -Si 2.687910e+00 8.119990e+00 -1.131450e-02 -3.071440e-01 3.002420e-01 4.539070e-03 -Si 4.302460e-03 2.702950e+00 2.676220e+00 1.834620e-01 1.705210e-01 2.814350e-01 -Si 2.662980e+00 5.443780e+00 2.695950e+00 4.534910e-01 -1.138870e-01 9.141570e-02 -Si 5.396360e+00 8.115120e+00 2.689850e+00 5.403480e-01 1.040720e-02 -4.158670e-02 -Si -2.973330e-02 3.720570e-02 5.413160e+00 2.356210e-01 3.993650e-02 1.367760e-01 -Si 2.766780e+00 2.765530e+00 5.409840e+00 -3.608420e-01 7.993110e-03 -2.838420e-01 -Si 5.489880e+00 5.453800e+00 5.373600e+00 -5.261600e-01 5.525980e-02 3.568640e-01 -Si 8.080060e+00 8.105970e+00 5.402460e+00 8.696610e-01 1.958430e-01 4.638570e-01 -Si 2.699770e+00 3.055380e-02 8.136330e+00 2.967650e-01 1.922120e-01 -1.341180e-01 -Si 5.438120e+00 2.769510e+00 8.153460e+00 2.024910e-01 -3.764230e-01 3.174200e-02 -Si 8.144610e+00 5.414820e+00 8.214170e+00 9.552280e-02 1.233780e-01 -4.625630e-02 -Si -9.485430e-03 8.153570e+00 2.747560e+00 9.480900e-02 -1.898640e-01 -1.468340e-01 -Si 1.512280e-02 5.402460e+00 5.458040e+00 -2.380700e-01 3.171890e-01 2.201120e-01 -Si 2.698890e+00 8.168070e+00 5.461810e+00 2.206000e-01 -4.260740e-01 1.654730e-01 -Si 4.801020e-02 2.700440e+00 8.134570e+00 -6.396480e-01 -2.925590e-02 4.581580e-01 -Si 2.736420e+00 5.414580e+00 8.182080e+00 7.019420e-02 2.678830e-01 -5.649270e-01 -Si 5.403650e+00 8.135980e+00 8.133560e+00 2.954450e-01 -3.720360e-01 1.954270e-01 -Si -3.278950e-02 8.159980e+00 8.140240e+00 2.208740e-01 -2.167970e-01 3.350260e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966196e+02 stress="-5.538358e+02 -6.863723e+02 -5.630891e+02 -1.006436e+01 -5.326233e+02 -1.637459e+02" pbc="T T T" -Si 6.765640e+00 1.242930e+00 1.356400e+00 1.898320e-01 1.003020e+00 7.704750e-02 -Si 9.480110e+00 4.026700e+00 1.353020e+00 3.139420e-01 2.594950e-01 1.216090e-01 -Si 9.507790e+00 1.415350e+00 4.053690e+00 2.870060e-01 -7.400200e-01 -5.011220e-02 -Si 1.386530e+00 1.349670e+00 1.357120e+00 4.193590e-01 -8.035430e-02 1.558630e-01 -Si 4.030740e+00 4.067620e+00 1.369620e+00 3.889930e-01 -1.586380e-01 2.457290e-01 -Si 6.762660e+00 6.769910e+00 1.336480e+00 5.398460e-01 6.025670e-01 3.528820e-01 -Si 9.527440e+00 9.568550e+00 1.382430e+00 -1.492160e-01 -8.139420e-01 -5.627630e-01 -Si 4.125110e+00 1.356960e+00 4.070230e+00 -3.417280e-01 -2.762100e-02 1.071110e-01 -Si 6.831220e+00 4.062380e+00 4.082730e+00 -8.541710e-02 -4.024710e-02 -3.991250e-01 -Si 9.494400e+00 6.735640e+00 4.111310e+00 6.733020e-02 6.843690e-01 -5.239100e-01 -Si 6.837270e+00 1.399980e+00 6.796790e+00 -5.684240e-01 -4.228070e-01 -3.614450e-01 -Si 9.540900e+00 4.074560e+00 6.868500e+00 -2.901170e-01 -1.446110e-02 -9.033710e-01 -Si 9.489230e+00 1.367370e+00 9.535920e+00 8.658170e-01 -1.903570e-01 -5.637710e-01 -Si 1.338660e+00 6.752280e+00 1.326700e+00 -6.119930e-01 8.475800e-01 6.757270e-01 -Si 4.094450e+00 9.420190e+00 1.330500e+00 -9.717660e-01 9.968530e-01 2.993780e-01 -Si 1.316860e+00 4.104080e+00 4.030540e+00 7.259680e-01 -7.768750e-01 7.597320e-01 -Si 4.051780e+00 6.805510e+00 4.027540e+00 -2.084810e-01 -3.295080e-01 7.297040e-01 -Si 6.764300e+00 9.455670e+00 4.048570e+00 9.138540e-02 5.988240e-01 -4.606300e-02 -Si 1.374390e+00 1.404610e+00 6.736770e+00 1.946930e-01 -5.577090e-01 3.202920e-01 -Si 4.148070e+00 4.132530e+00 6.765270e+00 -7.559980e-01 -3.831960e-01 2.827350e-01 -Si 6.815330e+00 6.742320e+00 6.823630e+00 -6.602250e-01 6.244950e-01 -3.059750e-01 -Si 9.500290e+00 9.494710e+00 6.753920e+00 -3.278370e-01 2.463390e-02 -3.857300e-01 -Si 4.067270e+00 1.414280e+00 9.497350e+00 1.631810e-01 -1.060690e+00 -4.231280e-02 -Si 6.730050e+00 4.117490e+00 9.572740e+00 7.406610e-01 -7.574010e-01 -4.514360e-02 -Si 9.494990e+00 6.813890e+00 9.539800e+00 -1.180590e-01 -1.836370e-01 -3.597160e-01 -Si 1.356060e+00 9.519710e+00 4.128620e+00 -7.723660e-02 -1.956680e-02 -8.223020e-01 -Si 1.348390e+00 6.770300e+00 6.846860e+00 2.530730e-01 4.205370e-01 -5.944200e-01 -Si 4.087000e+00 9.536400e+00 6.815040e+00 -4.402630e-01 -4.016200e-01 -4.388060e-01 -Si 1.341030e+00 4.083930e+00 9.465490e+00 3.209940e-01 -2.198080e-01 1.025300e+00 -Si 4.034650e+00 6.777440e+00 9.528420e+00 3.010740e-01 4.506160e-01 -1.382140e-01 -Si 6.794210e+00 9.502160e+00 9.441960e+00 -2.313550e-01 2.519030e-01 3.216410e-01 -Si 1.354600e+00 9.520050e+00 9.450020e+00 -5.776740e-02 -2.072910e-01 7.138440e-01 -Si 5.391190e+00 -4.881280e-02 -1.462440e-02 3.060050e-01 1.377940e-01 -6.021510e-01 -Si 8.127220e+00 2.669260e+00 4.883270e-02 -7.652900e-01 3.225410e-01 -5.506260e-01 -Si 8.174780e+00 1.027350e-02 2.733150e+00 -5.533070e-01 -3.881750e-01 2.760310e-01 -Si 5.973570e-02 1.200840e-02 1.047620e-02 -6.971190e-01 4.792470e-02 -3.504380e-01 -Si 2.727600e+00 2.703400e+00 -2.305640e-02 -6.532960e-01 6.295230e-01 1.898810e-01 -Si 5.373380e+00 5.455890e+00 4.514950e-02 -5.756570e-02 -2.893010e-01 -2.528390e-01 -Si 8.143840e+00 8.188460e+00 -3.004990e-02 -9.274240e-02 -7.192180e-02 9.146310e-01 -Si 2.755300e+00 -2.588300e-02 2.735660e+00 -7.459430e-02 -9.337010e-02 -3.407390e-01 -Si 5.471290e+00 2.694520e+00 2.703820e+00 -2.637700e-01 1.715980e-01 -9.615580e-02 -Si 8.165490e+00 5.408330e+00 2.699400e+00 -3.733580e-01 8.921840e-02 5.609660e-02 -Si 5.441910e+00 -2.131180e-02 5.433190e+00 5.953340e-01 5.321940e-01 2.074000e-01 -Si 8.213080e+00 2.723040e+00 5.420940e+00 -3.852610e-01 5.644750e-01 6.830780e-01 -Si 8.181920e+00 3.496150e-03 8.105970e+00 -2.436850e-01 1.390710e-01 4.864720e-01 -Si -4.251540e-02 5.421050e+00 1.740500e-02 2.604220e-01 -3.394980e-01 -5.300080e-01 -Si 2.673600e+00 8.134830e+00 1.321620e-03 4.543840e-02 -2.040980e-02 -4.970130e-01 -Si 1.014270e-02 2.702270e+00 2.684620e+00 -5.298840e-02 2.622130e-01 5.660670e-02 -Si 2.655400e+00 5.439420e+00 2.705260e+00 5.990180e-01 -5.293970e-02 -1.437020e-01 -Si 5.384340e+00 8.128720e+00 2.696440e+00 8.659650e-01 -3.287710e-01 -1.523660e-01 -Si -1.965670e-02 3.943370e-02 5.407620e+00 1.620990e-01 -1.605300e-02 2.774850e-01 -Si 2.768440e+00 2.749980e+00 5.422450e+00 -2.978160e-01 4.145170e-01 -6.194760e-01 -Si 5.476190e+00 5.456750e+00 5.390030e+00 -2.147010e-01 7.932230e-02 1.929630e-02 -Si 8.080940e+00 8.108720e+00 5.408350e+00 9.731020e-01 5.319010e-02 5.086580e-01 -Si 2.705060e+00 2.536630e-02 8.142270e+00 2.235860e-01 4.728270e-01 -3.375520e-01 -Si 5.431640e+00 2.753890e+00 8.163950e+00 4.490850e-01 4.898770e-02 -2.591650e-01 -Si 8.137480e+00 5.424360e+00 8.199580e+00 2.563320e-01 -6.638500e-02 2.770550e-01 -Si -2.044900e-02 8.165860e+00 2.737980e+00 3.635960e-01 -5.730870e-01 3.784650e-02 -Si 2.058780e-02 5.416010e+00 5.454050e+00 -3.526180e-01 4.801820e-02 3.591080e-01 -Si 2.705820e+00 8.161190e+00 5.444430e+00 2.138830e-01 -3.389430e-01 5.119450e-01 -Si 5.550070e-02 2.709330e+00 8.130880e+00 -8.584860e-01 -2.266780e-01 5.732650e-01 -Si 2.732830e+00 5.418410e+00 8.177130e+00 -1.142790e-03 1.151590e-01 -5.961450e-01 -Si 5.406510e+00 8.139130e+00 8.134970e+00 2.488290e-01 -4.382590e-01 2.268950e-01 -Si -4.401290e-02 8.163460e+00 8.144390e+00 4.077750e-01 -2.639350e-01 2.120510e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965044e+02 stress="-6.898087e+02 -8.197578e+02 -6.843780e+02 -5.445698e+02 2.662673e+02 1.083954e+03" pbc="T T T" -Si 6.765260e+00 1.240660e+00 1.345320e+00 3.190120e-01 1.117040e+00 2.176730e-01 -Si 9.472960e+00 4.022970e+00 1.345660e+00 5.564120e-01 2.999570e-01 4.041020e-01 -Si 9.514810e+00 1.411780e+00 4.060860e+00 1.841970e-01 -7.718050e-01 -2.220460e-01 -Si 1.379970e+00 1.354300e+00 1.353350e+00 5.139800e-01 -1.620780e-01 1.756730e-01 -Si 4.022840e+00 4.075740e+00 1.371840e+00 6.496550e-01 -3.009600e-01 2.752320e-01 -Si 6.761360e+00 6.773680e+00 1.339760e+00 4.954370e-01 4.872010e-01 4.133110e-01 -Si 9.512130e+00 9.554810e+00 1.383450e+00 -2.961650e-02 -6.308850e-01 -6.530690e-01 -Si 4.124930e+00 1.347260e+00 4.070900e+00 -3.868760e-01 2.335820e-01 7.279730e-03 -Si 6.831740e+00 4.065280e+00 4.088320e+00 -1.857430e-01 -1.328920e-02 -3.751800e-01 -Si 9.490990e+00 6.732710e+00 4.110860e+00 1.224570e-01 7.973730e-01 -5.948370e-01 -Si 6.831840e+00 1.396410e+00 6.797520e+00 -5.658420e-01 -4.070380e-01 -4.210110e-01 -Si 9.537580e+00 4.075060e+00 6.867210e+00 -2.673840e-01 5.598400e-02 -1.023920e+00 -Si 9.487920e+00 1.373740e+00 9.537730e+00 9.773810e-01 -3.200280e-01 -5.171380e-01 -Si 1.357140e+00 6.758000e+00 1.327810e+00 -1.040640e+00 7.527830e-01 7.839960e-01 -Si 4.093350e+00 9.415970e+00 1.326280e+00 -1.066450e+00 1.306140e+00 4.638930e-01 -Si 1.321920e+00 4.102750e+00 4.029950e+00 6.713480e-01 -7.621300e-01 9.744840e-01 -Si 4.049620e+00 6.793450e+00 4.019420e+00 -1.177790e-01 -1.875780e-01 8.444040e-01 -Si 6.777850e+00 9.456510e+00 4.050980e+00 -1.593220e-01 6.200370e-01 5.283100e-02 -Si 1.373550e+00 1.407450e+00 6.734010e+00 2.366350e-01 -6.536890e-01 5.270410e-01 -Si 4.152140e+00 4.135930e+00 6.765620e+00 -9.223360e-01 -6.345120e-01 4.305770e-01 -Si 6.811270e+00 6.742850e+00 6.826650e+00 -6.448180e-01 7.459870e-01 -4.015020e-01 -Si 9.513330e+00 9.491950e+00 6.754790e+00 -4.951500e-01 2.389050e-01 -3.334580e-01 -Si 4.078600e+00 1.419640e+00 9.489730e+00 -6.210080e-02 -1.228540e+00 2.054590e-01 -Si 6.737010e+00 4.109560e+00 9.566210e+00 7.026550e-01 -6.340420e-01 -8.959650e-02 -Si 9.495770e+00 6.815080e+00 9.535640e+00 -2.360290e-01 -2.505620e-01 -2.519420e-01 -Si 1.360790e+00 9.516660e+00 4.125300e+00 -1.884540e-01 -3.702670e-02 -8.252430e-01 -Si 1.340340e+00 6.785080e+00 6.847380e+00 3.957790e-01 3.256850e-01 -6.361660e-01 -Si 4.092500e+00 9.545530e+00 6.807380e+00 -4.869610e-01 -6.324910e-01 -3.853840e-01 -Si 1.341050e+00 4.075210e+00 9.472380e+00 3.389180e-01 5.905270e-02 9.255030e-01 -Si 4.031900e+00 6.765240e+00 9.520630e+00 2.868710e-01 7.320830e-01 1.168770e-01 -Si 6.796020e+00 9.502350e+00 9.454470e+00 -2.523220e-01 2.608400e-01 1.369330e-01 -Si 1.347710e+00 9.519970e+00 9.443040e+00 5.844460e-02 -2.300660e-01 7.445830e-01 -Si 5.392460e+00 -4.610340e-02 -1.539010e-02 2.272390e-01 8.569350e-02 -6.251080e-01 -Si 8.133760e+00 2.684710e+00 4.805250e-02 -8.963590e-01 -3.493760e-03 -6.041130e-01 -Si 8.170690e+00 5.078360e-03 2.732950e+00 -4.225370e-01 -2.365960e-01 2.422910e-01 -Si 6.362180e-02 -9.028980e-03 1.102430e-02 -9.584250e-01 3.802280e-01 -3.307930e-01 -Si 2.735680e+00 2.707930e+00 -2.327030e-02 -7.211170e-01 5.006640e-01 1.880660e-01 -Si 5.386580e+00 5.446180e+00 4.210260e-02 -2.600740e-01 -1.738320e-01 -2.432950e-01 -Si 8.136080e+00 8.181360e+00 -2.788560e-02 -4.446550e-03 -8.191190e-02 8.509870e-01 -Si 2.743020e+00 -1.875580e-02 2.742280e+00 1.394210e-01 -2.382940e-01 -5.959850e-01 -Si 5.479850e+00 2.694890e+00 2.703300e+00 -4.672720e-01 1.728530e-01 -1.185650e-01 -Si 8.169030e+00 5.399780e+00 2.696190e+00 -4.964060e-01 2.332850e-01 1.039010e-01 -Si 5.434750e+00 -1.232980e-02 5.424790e+00 8.559860e-01 3.363130e-01 2.774920e-01 -Si 8.208360e+00 2.715170e+00 5.414810e+00 -3.055500e-01 6.588580e-01 8.505390e-01 -Si 8.177640e+00 9.264680e-03 8.107830e+00 -1.199820e-01 -8.738300e-03 4.768970e-01 -Si -4.706320e-02 5.421400e+00 2.670550e-02 4.238020e-01 -2.938370e-01 -6.715160e-01 -Si 2.659660e+00 8.149500e+00 9.799030e-03 3.808610e-01 -3.138720e-01 -8.462320e-01 -Si 1.556900e-02 2.703790e+00 2.693530e+00 -2.327270e-01 2.700330e-01 -1.393620e-01 -Si 2.652880e+00 5.434600e+00 2.713390e+00 6.401930e-01 1.135870e-02 -3.092090e-01 -Si 5.379600e+00 8.139590e+00 2.701780e+00 9.748290e-01 -5.410020e-01 -1.913660e-01 -Si -8.180200e-03 4.148260e-02 5.404430e+00 9.927350e-02 -1.293930e-01 3.552010e-01 -Si 2.767590e+00 2.737860e+00 5.429860e+00 -1.852740e-01 6.403690e-01 -7.668900e-01 -Si 5.460640e+00 5.460330e+00 5.406650e+00 8.321990e-02 2.733640e-02 -2.828070e-01 -Si 8.090040e+00 8.111950e+00 5.418510e+00 8.779640e-01 -4.860130e-02 4.110540e-01 -Si 2.712240e+00 2.410490e-02 8.145370e+00 1.068330e-01 5.661360e-01 -4.595710e-01 -Si 5.428940e+00 2.738620e+00 8.172250e+00 5.897030e-01 3.850240e-01 -5.042410e-01 -Si 8.132480e+00 5.433330e+00 8.187270e+00 3.331460e-01 -2.439180e-01 4.600540e-01 -Si -2.837130e-02 8.173340e+00 2.728710e+00 5.194140e-01 -8.007660e-01 1.996340e-01 -Si 2.308170e-02 5.430000e+00 5.453050e+00 -3.873440e-01 -1.988010e-01 3.669140e-01 -Si 2.714530e+00 8.151460e+00 5.431330e+00 1.310590e-01 -1.601330e-01 6.869190e-01 -Si 5.575660e-02 2.716330e+00 8.132030e+00 -8.842250e-01 -3.451110e-01 5.498630e-01 -Si 2.729190e+00 5.423240e+00 8.167160e+00 -1.121890e-01 -2.958620e-02 -4.899300e-01 -Si 5.411460e+00 8.138620e+00 8.138300e+00 1.419860e-01 -3.511980e-01 2.125220e-01 -Si -5.178220e-02 8.164720e+00 8.148700e+00 5.276460e-01 -2.450070e-01 -2.271190e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966356e+02 stress="-5.937872e+02 -6.870683e+02 -5.637520e+02 -9.001747e+02 1.067578e+03 1.928905e+03" pbc="T T T" -Si 6.767560e+00 1.247860e+00 1.336070e+00 3.438030e-01 1.060390e+00 3.030370e-01 -Si 9.470470e+00 4.021810e+00 1.341650e+00 6.345300e-01 3.238560e-01 5.404410e-01 -Si 9.523360e+00 1.401700e+00 4.066190e+00 1.129890e-02 -6.466560e-01 -2.943460e-01 -Si 1.377690e+00 1.357580e+00 1.351050e+00 4.387240e-01 -2.018340e-01 1.439590e-01 -Si 4.020440e+00 4.081310e+00 1.376340e+00 7.844750e-01 -3.843390e-01 2.042090e-01 -Si 6.764240e+00 6.781520e+00 1.346510e+00 3.641730e-01 2.227070e-01 3.633410e-01 -Si 9.496570e+00 9.535710e+00 1.379000e+00 1.116990e-01 -3.698730e-01 -5.616530e-01 -Si 4.121480e+00 1.339530e+00 4.071610e+00 -3.569440e-01 4.435920e-01 -1.100670e-01 -Si 6.830660e+00 4.068080e+00 4.090740e+00 -2.924010e-01 2.074760e-02 -2.902190e-01 -Si 9.488630e+00 6.736500e+00 4.105390e+00 1.712220e-01 7.335280e-01 -5.488290e-01 -Si 6.821660e+00 1.389430e+00 6.794720e+00 -4.109240e-01 -2.834780e-01 -3.532780e-01 -Si 9.531980e+00 4.076040e+00 6.857300e+00 -2.157960e-01 1.309680e-01 -8.955160e-01 -Si 9.494790e+00 1.377410e+00 9.535170e+00 8.025980e-01 -3.846310e-01 -3.698320e-01 -Si 1.366860e+00 6.770060e+00 1.335490e+00 -1.223180e+00 4.917490e-01 6.753470e-01 -Si 4.083280e+00 9.422780e+00 1.325920e+00 -9.066280e-01 1.344420e+00 4.799710e-01 -Si 1.332640e+00 4.095020e+00 4.037580e+00 4.644480e-01 -5.496530e-01 9.742810e-01 -Si 4.046500e+00 6.779820e+00 4.018450e+00 3.926570e-02 -2.160830e-03 8.172580e-01 -Si 6.790100e+00 9.462560e+00 4.053880e+00 -3.226500e-01 4.886560e-01 2.052730e-01 -Si 1.374690e+00 1.404820e+00 6.735690e+00 2.171980e-01 -5.526900e-01 6.289530e-01 -Si 4.148420e+00 4.133970e+00 6.769580e+00 -9.175080e-01 -7.633750e-01 4.467570e-01 -Si 6.801790e+00 6.749680e+00 6.826290e+00 -4.622850e-01 7.045950e-01 -4.015360e-01 -Si 9.522210e+00 9.491220e+00 6.752910e+00 -5.375740e-01 4.224450e-01 -1.318480e-01 -Si 4.089400e+00 1.414660e+00 9.483810e+00 -2.659230e-01 -1.094380e+00 3.752310e-01 -Si 6.749910e+00 4.096290e+00 9.558890e+00 5.205110e-01 -3.735790e-01 -1.612700e-01 -Si 9.494570e+00 6.814150e+00 9.529360e+00 -2.858370e-01 -2.772260e-01 -7.919310e-02 -Si 1.363960e+00 9.513270e+00 4.115010e+00 -2.233250e-01 -8.264520e-02 -6.723350e-01 -Si 1.335640e+00 6.802570e+00 6.842500e+00 4.530400e-01 1.308580e-01 -5.838310e-01 -Si 4.093920e+00 9.549310e+00 6.796460e+00 -3.820250e-01 -7.362090e-01 -2.475410e-01 -Si 1.343920e+00 4.067000e+00 9.487050e+00 2.798050e-01 3.259370e-01 5.949310e-01 -Si 4.031600e+00 6.759190e+00 9.513770e+00 2.369310e-01 8.229360e-01 2.887730e-01 -Si 6.795710e+00 9.504710e+00 9.468180e+00 -2.051930e-01 1.695260e-01 -2.973600e-02 -Si 1.341320e+00 9.517980e+00 9.442360e+00 1.690660e-01 -1.547800e-01 6.322580e-01 -Si 5.395670e+00 -4.264150e-02 -2.137440e-02 1.350150e-01 5.683660e-02 -4.394390e-01 -Si 8.132830e+00 2.700120e+00 4.215030e-02 -7.101530e-01 -3.421220e-01 -5.647040e-01 -Si 8.163030e+00 -2.132980e-03 2.734760e+00 -2.092590e-01 -6.257930e-02 9.660470e-02 -Si 5.941720e-02 -2.686790e-02 8.790510e-03 -1.023690e+00 6.191680e-01 -2.284680e-01 -Si 2.737720e+00 2.716660e+00 -2.185440e-02 -5.805820e-01 2.253830e-01 2.060780e-01 -Si 5.397640e+00 5.435010e+00 3.699780e-02 -3.280640e-01 -1.522600e-02 -1.900110e-01 -Si 8.128270e+00 8.173560e+00 -1.855250e-02 6.788290e-02 -9.401210e-02 5.924390e-01 -Si 2.731890e+00 -1.359550e-02 2.743900e+00 2.762460e-01 -2.725750e-01 -6.850700e-01 -Si 5.484450e+00 2.696710e+00 2.701810e+00 -6.001520e-01 1.314690e-01 -7.296090e-02 -Si 8.168390e+00 5.393240e+00 2.693880e+00 -4.993280e-01 3.751230e-01 1.533810e-01 -Si 5.434750e+00 -5.185990e-04 5.418710e+00 8.589960e-01 5.826260e-02 2.745200e-01 -Si 8.201010e+00 2.712810e+00 5.415830e+00 -2.225800e-01 5.645480e-01 7.983490e-01 -Si 8.172330e+00 1.496470e-02 8.113710e+00 3.688440e-03 -1.476600e-01 3.702310e-01 -Si -4.802190e-02 5.419300e+00 3.035620e-02 5.161000e-01 -1.438370e-01 -6.493430e-01 -Si 2.648940e+00 8.161540e+00 1.118280e-02 6.293770e-01 -5.281810e-01 -9.526220e-01 -Si 1.907850e-02 2.707560e+00 2.701300e+00 -2.990120e-01 1.844750e-01 -2.513640e-01 -Si 2.655780e+00 5.429870e+00 2.718940e+00 5.668510e-01 6.083640e-02 -3.660320e-01 -Si 5.383070e+00 8.145940e+00 2.705520e+00 8.458550e-01 -5.782750e-01 -1.569930e-01 -Si 4.157280e-03 4.239960e-02 5.404220e+00 4.790630e-02 -2.713720e-01 3.522190e-01 -Si 2.765150e+00 2.731080e+00 5.430850e+00 -5.773650e-02 6.367660e-01 -6.844400e-01 -Si 5.445760e+00 5.464090e+00 5.420920e+00 3.048460e-01 -1.004490e-01 -4.846250e-01 -Si 8.106540e+00 8.114830e+00 5.432100e+00 5.988050e-01 -7.328160e-02 1.768240e-01 -Si 2.720330e+00 2.754470e-02 8.144600e+00 -2.889520e-02 4.354140e-01 -4.678290e-01 -Si 5.431210e+00 2.726540e+00 8.176290e+00 5.853510e-01 5.573620e-01 -6.452870e-01 -Si 8.130280e+00 5.440250e+00 8.178780e+00 3.149330e-01 -3.721660e-01 4.627100e-01 -Si -3.194220e-02 8.174100e+00 2.721110e+00 5.232700e-01 -8.125060e-01 3.057630e-01 -Si 2.230970e-02 5.442330e+00 5.455110e+00 -3.372340e-01 -3.678150e-01 2.417730e-01 -Si 2.724330e+00 8.140400e+00 5.423970e+00 -1.907570e-02 7.950680e-02 6.560610e-01 -Si 4.855890e-02 2.720440e+00 8.137800e+00 -7.138370e-01 -3.564150e-01 3.944260e-01 -Si 2.724590e+00 5.427840e+00 8.153080e+00 -2.244500e-01 -1.252710e-01 -2.473420e-01 -Si 5.417600e+00 8.135190e+00 8.143420e+00 -1.175520e-02 -1.335480e-01 1.537670e-01 -Si -5.508540e-02 8.163910e+00 8.152790e+00 5.560890e-01 -1.672620e-01 -9.160610e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969269e+02 stress="-3.906221e+02 -4.304060e+02 -3.379608e+02 -9.682390e+02 1.543398e+03 2.129948e+03" pbc="T T T" -Si 6.772720e+00 1.264050e+00 1.329380e+00 2.504000e-01 8.401270e-01 3.309640e-01 -Si 9.473310e+00 4.023420e+00 1.342160e+00 5.398920e-01 3.327150e-01 5.018280e-01 -Si 9.531990e+00 1.386150e+00 4.069070e+00 -1.917420e-01 -3.877200e-01 -2.582310e-01 -Si 1.379080e+00 1.359140e+00 1.349960e+00 2.150280e-01 -2.051650e-01 7.337690e-02 -Si 4.024670e+00 4.083630e+00 1.382540e+00 7.699000e-01 -3.948990e-01 4.394200e-02 -Si 6.770210e+00 6.791210e+00 1.356310e+00 1.686330e-01 -1.242490e-01 2.040110e-01 -Si 9.481980e+00 9.513450e+00 1.369830e+00 2.587720e-01 -7.722030e-02 -3.146160e-01 -Si 4.115020e+00 1.335540e+00 4.071380e+00 -2.575260e-01 5.521360e-01 -2.158460e-01 -Si 6.827100e+00 4.071040e+00 4.090680e+00 -3.722860e-01 3.600330e-02 -1.757410e-01 -Si 9.487730e+00 6.746480e+00 4.095280e+00 2.024730e-01 5.061380e-01 -3.895990e-01 -Si 6.808050e+00 1.380060e+00 6.788970e+00 -1.258720e-01 -8.898930e-02 -1.779090e-01 -Si 9.524540e+00 4.078130e+00 6.839860e+00 -1.380150e-01 1.782530e-01 -5.420980e-01 -Si 9.508390e+00 1.377830e+00 9.529460e+00 3.849390e-01 -3.745740e-01 -1.716500e-01 -Si 1.366270e+00 6.786280e+00 1.348840e+00 -1.125370e+00 1.238570e-01 3.713850e-01 -Si 4.065590e+00 9.440920e+00 1.329590e+00 -5.197870e-01 1.081980e+00 3.491750e-01 -Si 1.347260e+00 4.082660e+00 4.053420e+00 1.502550e-01 -1.969020e-01 7.478040e-01 -Si 4.043730e+00 6.766180e+00 4.024410e+00 2.225410e-01 2.057770e-01 6.609140e-01 -Si 6.799650e+00 9.472720e+00 4.058530e+00 -3.712840e-01 2.343680e-01 3.450500e-01 -Si 1.377660e+00 1.397560e+00 6.742680e+00 1.430890e-01 -2.841170e-01 5.928260e-01 -Si 4.136930e+00 4.125570e+00 6.777270e+00 -7.423210e-01 -7.297670e-01 3.241550e-01 -Si 6.788420e+00 6.762440e+00 6.822550e+00 -1.580230e-01 5.056810e-01 -3.051790e-01 -Si 9.526550e+00 9.494060e+00 6.749950e+00 -4.633230e-01 5.218120e-01 1.569920e-01 -Si 4.097970e+00 1.400480e+00 9.481030e+00 -4.102060e-01 -6.976730e-01 4.271270e-01 -Si 6.767200e+00 4.079860e+00 9.550180e+00 2.310210e-01 -3.437070e-02 -2.269530e-01 -Si 9.490980e+00 6.810860e+00 9.522420e+00 -2.501920e-01 -2.604800e-01 1.138270e-01 -Si 1.365260e+00 9.509170e+00 4.099020e+00 -1.757260e-01 -1.372030e-01 -3.969950e-01 -Si 1.334750e+00 6.821140e+00 6.832660e+00 4.159760e-01 -1.340690e-01 -4.528760e-01 -Si 4.092140e+00 9.546880e+00 6.783460e+00 -1.636170e-01 -6.883880e-01 -4.775560e-02 -Si 1.349150e+00 4.061520e+00 9.506720e+00 1.587270e-01 5.141530e-01 1.142700e-01 -Si 4.033310e+00 6.760060e+00 9.509310e+00 1.735390e-01 7.048370e-01 3.332850e-01 -Si 6.793680e+00 9.508480e+00 9.481660e+00 -1.069140e-01 5.287170e-03 -1.586920e-01 -Si 1.336360e+00 9.514720e+00 9.447040e+00 2.572320e-01 8.674640e-05 4.214730e-01 -Si 5.400050e+00 -3.866940e-02 -3.101270e-02 5.410860e-02 5.874960e-02 -8.664070e-02 -Si 8.125990e+00 2.712650e+00 3.146110e-02 -2.632040e-01 -6.172560e-01 -4.371120e-01 -Si 8.153600e+00 -9.894380e-03 2.737350e+00 3.289220e-02 9.424020e-02 -1.157360e-01 -Si 4.657890e-02 -3.947740e-02 4.633470e-03 -8.682530e-01 7.347640e-01 -7.164320e-02 -Si 2.734890e+00 2.727280e+00 -1.866430e-02 -2.869010e-01 -1.210270e-01 2.297200e-01 -Si 5.405980e+00 5.423720e+00 3.028280e-02 -2.687720e-01 1.597820e-01 -1.065710e-01 -Si 8.121030e+00 8.164950e+00 -4.220600e-03 1.118990e-01 -9.984590e-02 2.090350e-01 -Si 2.723050e+00 -1.069120e-02 2.739770e+00 3.077260e-01 -1.890640e-01 -5.930900e-01 -Si 5.483970e+00 2.699650e+00 2.699730e+00 -6.259040e-01 6.091030e-02 2.935310e-02 -Si 8.163540e+00 5.389890e+00 2.692890e+00 -3.853700e-01 4.814930e-01 2.059760e-01 -Si 5.441950e+00 1.178170e-02 5.414950e+00 6.084520e-01 -2.354210e-01 2.144110e-01 -Si 8.191750e+00 2.715200e+00 5.423550e+00 -1.452000e-01 3.214990e-01 5.344120e-01 -Si 8.167020e+00 1.942750e-02 8.122720e+00 9.707200e-02 -2.433830e-01 1.961010e-01 -Si -4.461710e-02 5.416010e+00 2.853890e-02 5.117510e-01 6.860460e-02 -4.757150e-01 -Si 2.643520e+00 8.169130e+00 4.579480e-03 7.387950e-01 -6.217030e-01 -7.878660e-01 -Si 2.011140e-02 2.712860e+00 2.707000e+00 -2.387000e-01 2.593730e-02 -2.519750e-01 -Si 2.663480e+00 5.425650e+00 2.721430e+00 3.938050e-01 8.808700e-02 -3.077930e-01 -Si 5.393650e+00 8.147450e+00 2.707960e+00 5.172420e-01 -4.405550e-01 -6.550360e-02 -Si 1.691090e-02 4.099350e-02 5.406980e+00 2.955600e-03 -4.022210e-01 2.740100e-01 -Si 2.762200e+00 2.729610e+00 5.426120e+00 4.429330e-02 4.231820e-01 -3.988380e-01 -Si 5.433410e+00 5.466950e+00 5.431120e+00 4.136370e-01 -2.759320e-01 -5.452380e-01 -Si 8.128100e+00 8.117130e+00 5.447140e+00 2.004190e-01 -1.091980e-02 -1.407520e-01 -Si 2.728170e+00 3.458370e-02 8.139900e+00 -1.541370e-01 1.100190e-01 -3.602370e-01 -Si 5.438380e+00 2.719120e+00 8.174880e+00 4.287920e-01 5.423690e-01 -6.460870e-01 -Si 8.130730e+00 5.444020e+00 8.174140e+00 2.142220e-01 -4.192400e-01 2.984270e-01 -Si -3.112180e-02 8.168030e+00 2.716080e+00 3.838910e-01 -6.103040e-01 3.351060e-01 -Si 1.869070e-02 5.451590e+00 5.459170e+00 -2.186050e-01 -4.299920e-01 1.435340e-02 -Si 2.733930e+00 8.130030e+00 5.422120e+00 -2.040250e-01 3.290940e-01 4.405320e-01 -Si 3.534080e-02 2.721570e+00 8.146890e+00 -3.895650e-01 -2.603750e-01 1.486490e-01 -Si 2.718100e+00 5.431430e+00 8.136940e+00 -2.927940e-01 -1.514880e-01 8.726160e-02 -Si 5.423620e+00 8.130660e+00 8.149840e+00 -1.810680e-01 1.545360e-01 6.197390e-02 -Si -5.368000e-02 8.161700e+00 8.156090e+00 4.903310e-01 -5.195970e-02 -1.667860e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.971283e+02 stress="-3.005521e+02 -2.993430e+02 -2.557343e+02 -7.154077e+02 1.464351e+03 1.696274e+03" pbc="T T T" -Si 6.779960e+00 1.287360e+00 1.325500e+00 6.419960e-02 4.945410e-01 3.128850e-01 -Si 9.480690e+00 4.027860e+00 1.346880e+00 3.168460e-01 3.180410e-01 3.137150e-01 -Si 9.538980e+00 1.367330e+00 4.069800e+00 -3.764550e-01 -5.274460e-02 -1.369350e-01 -Si 1.382260e+00 1.358960e+00 1.349490e+00 -9.453600e-02 -1.812680e-01 -1.377010e-02 -Si 4.035410e+00 4.082620e+00 1.389080e+00 6.165380e-01 -3.346090e-01 -1.652230e-01 -Si 6.777610e+00 6.799840e+00 1.367800e+00 -5.621490e-02 -4.622690e-01 -2.688630e-02 -Si 9.469600e+00 9.490520e+00 1.358030e+00 3.868510e-01 2.025850e-01 2.000010e-02 -Si 4.106380e+00 1.336190e+00 4.069340e+00 -1.142200e-01 5.286160e-01 -2.771710e-01 -Si 6.820370e+00 4.074280e+00 4.089110e+00 -3.938750e-01 1.403150e-02 -6.438310e-02 -Si 9.488550e+00 6.760720e+00 4.081890e+00 2.052960e-01 1.718390e-01 -1.461930e-01 -Si 6.793410e+00 1.369940e+00 6.781730e+00 2.280010e-01 1.140370e-01 5.696950e-02 -Si 9.515930e+00 4.081700e+00 6.817870e+00 -4.250970e-02 1.708680e-01 -5.311670e-02 -Si 9.525190e+00 1.375080e+00 9.522280e+00 -1.605880e-01 -3.014510e-01 1.883360e-02 -Si 1.356210e+00 6.803530e+00 1.365290e+00 -7.682230e-01 -2.763770e-01 -4.914880e-02 -Si 4.043540e+00 9.468160e+00 1.336180e+00 1.703780e-02 5.573880e-01 1.188230e-01 -Si 1.363150e+00 4.068650e+00 4.075550e+00 -1.951280e-01 2.014810e-01 3.429390e-01 -Si 4.042860e+00 6.754310e+00 4.035970e+00 3.799130e-01 4.048800e-01 4.122260e-01 -Si 6.806100e+00 9.484860e+00 4.066090e+00 -3.113420e-01 -7.716640e-02 4.028560e-01 -Si 1.381840e+00 1.387920e+00 6.754670e+00 3.314510e-02 6.851180e-02 4.224750e-01 -Si 4.119160e+00 4.111030e+00 6.787680e+00 -4.377220e-01 -5.310090e-01 9.973920e-02 -Si 6.773730e+00 6.779460e+00 6.816230e+00 1.887490e-01 1.913240e-01 -1.450370e-01 -Si 9.526970e+00 9.501290e+00 6.748340e+00 -3.041150e-01 5.024360e-01 4.435290e-01 -Si 4.103070e+00 1.380410e+00 9.481830e+00 -4.686920e-01 -1.428800e-01 3.543980e-01 -Si 6.786440e+00 4.063140e+00 9.539550e+00 -1.047430e-01 3.064280e-01 -2.552090e-01 -Si 9.485290e+00 6.805370e+00 9.516430e+00 -1.346350e-01 -2.027850e-01 2.717890e-01 -Si 1.365110e+00 9.503890e+00 4.079670e+00 -6.540590e-02 -1.742890e-01 -6.126170e-02 -Si 1.337380e+00 6.838540e+00 6.818980e+00 2.969380e-01 -4.136460e-01 -2.686320e-01 -Si 4.088990e+00 9.538630e+00 6.770070e+00 9.121490e-02 -5.010730e-01 1.721350e-01 -Si 1.355720e+00 4.060380e+00 9.527360e+00 4.715380e-03 5.745660e-01 -3.938390e-01 -Si 4.036520e+00 6.766860e+00 9.507620e+00 1.160870e-01 4.143060e-01 2.478790e-01 -Si 6.790740e+00 9.512280e+00 9.493800e+00 1.182990e-02 -1.803750e-01 -2.389910e-01 -Si 1.333580e+00 9.511490e+00 9.455300e+00 3.063300e-01 1.861540e-01 1.645880e-01 -Si 5.404920e+00 -3.416930e-02 -4.133980e-02 6.757560e-04 9.318150e-02 3.428010e-01 -Si 8.116980e+00 2.719960e+00 1.706760e-02 3.106100e-01 -7.584220e-01 -2.397230e-01 -Si 8.144420e+00 -1.687940e-02 2.738940e+00 2.462300e-01 2.053220e-01 -3.302000e-01 -Si 2.642080e-02 -4.586780e-02 -1.264300e-04 -5.218290e-01 7.223810e-01 1.025580e-01 -Si 2.729630e+00 2.736870e+00 -1.351360e-02 6.676710e-02 -4.459350e-01 2.358290e-01 -Si 5.412080e+00 5.413790e+00 2.265710e-02 -1.211870e-01 3.147370e-01 -1.666560e-02 -Si 8.114720e+00 8.155500e+00 1.188510e-02 1.269140e-01 -9.499820e-02 -2.047770e-01 -Si 2.716790e+00 -9.349350e-03 2.730650e+00 2.394110e-01 -2.039100e-02 -3.595440e-01 -Si 5.478200e+00 2.703100e+00 2.697930e+00 -5.325970e-01 -1.245840e-02 1.530420e-01 -Si 8.155450e+00 5.390620e+00 2.693660e+00 -1.882140e-01 5.208930e-01 2.532300e-01 -Si 5.454250e+00 2.210150e-02 5.413010e+00 1.776140e-01 -4.713520e-01 1.248160e-01 -Si 8.181230e+00 2.720300e+00 5.435750e+00 -7.265290e-02 8.987280e-03 1.180220e-01 -Si 8.162510e+00 2.184670e-02 8.133400e+00 1.361450e-01 -2.742870e-01 7.730440e-04 -Si -3.689370e-02 5.413310e+00 2.270670e-02 4.004520e-01 2.845080e-01 -2.036610e-01 -Si 2.644320e+00 8.171490e+00 -8.622320e-03 6.829150e-01 -5.698870e-01 -3.891280e-01 -Si 1.916100e-02 2.718360e+00 2.710600e+00 -8.596640e-02 -1.590950e-01 -1.502670e-01 -Si 2.674520e+00 5.422160e+00 2.721330e+00 1.596660e-01 9.681470e-02 -1.625170e-01 -Si 5.408600e+00 8.145270e+00 2.709860e+00 7.128390e-02 -1.701230e-01 5.226640e-02 -Si 2.968860e-02 3.617240e-02 5.412070e+00 -4.368590e-02 -4.776180e-01 1.480350e-01 -Si 2.759590e+00 2.731680e+00 5.418040e+00 8.860290e-02 7.565250e-02 4.798630e-03 -Si 5.424530e+00 5.467440e+00 5.436750e+00 4.034740e-01 -4.486950e-01 -4.554170e-01 -Si 8.151370e+00 8.119390e+00 5.460980e+00 -2.181530e-01 1.139480e-01 -4.534500e-01 -Si 2.734720e+00 4.249290e-02 8.132170e+00 -2.400920e-01 -3.187960e-01 -1.655950e-01 -Si 5.449160e+00 2.716240e+00 8.168040e+00 1.476660e-01 3.667980e-01 -5.022900e-01 -Si 8.132980e+00 5.444270e+00 8.172000e+00 6.379570e-02 -3.678380e-01 2.958690e-02 -Si -2.707200e-02 8.156830e+00 2.713880e+00 1.503330e-01 -2.556760e-01 2.841020e-01 -Si 1.321840e-02 5.457220e+00 5.463320e+00 -6.627170e-02 -3.866600e-01 -2.547150e-01 -Si 2.741790e+00 8.122460e+00 5.423970e+00 -3.738460e-01 5.307440e-01 1.121110e-01 -Si 1.883120e-02 2.720520e+00 8.157240e+00 1.024270e-02 -8.244080e-02 -1.228750e-01 -Si 2.709150e+00 5.433760e+00 8.121560e+00 -2.787150e-01 -1.092440e-01 4.355250e-01 -Si 5.428110e+00 8.127450e+00 8.156780e+00 -3.231360e-01 4.301140e-01 -4.326500e-02 -Si -4.811810e-02 8.159050e+00 8.157980e+00 3.482610e-01 6.974320e-02 -2.233910e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.970755e+02 stress="-4.327956e+02 -4.186465e+02 -4.270204e+02 -2.138736e+02 8.384146e+02 8.083955e+02" pbc="T T T" -Si 6.787740e+00 1.314880e+00 1.324290e+00 -1.526560e-01 8.606300e-02 2.698550e-01 -Si 9.490760e+00 4.035020e+00 1.354230e+00 4.122500e-02 2.683830e-01 4.693430e-02 -Si 9.542790e+00 1.348060e+00 4.069380e+00 -4.954190e-01 2.796840e-01 2.301180e-02 -Si 1.384620e+00 1.357240e+00 1.348900e+00 -4.022270e-01 -1.367520e-01 -9.021000e-02 -Si 4.051380e+00 4.078770e+00 1.394210e+00 3.612860e-01 -2.190740e-01 -3.647240e-01 -Si 6.784530e+00 6.804570e+00 1.379060e+00 -2.690910e-01 -7.002800e-01 -2.653280e-01 -Si 9.460510e+00 9.469290e+00 1.346390e+00 4.703500e-01 4.342730e-01 3.511690e-01 -Si 4.096760e+00 1.341290e+00 4.064960e+00 3.772210e-02 3.744010e-01 -2.673210e-01 -Si 6.810320e+00 4.077610e+00 4.086960e+00 -3.378710e-01 -4.796710e-02 1.972650e-02 -Si 9.491110e+00 6.776430e+00 4.067280e+00 1.729990e-01 -1.827000e-01 1.349770e-01 -Si 6.780710e+00 1.360750e+00 6.774980e+00 5.628860e-01 2.613570e-01 2.857630e-01 -Si 9.506970e+00 4.086700e+00 6.795420e+00 6.109480e-02 1.008960e-01 4.369440e-01 -Si 9.540640e+00 1.369770e+00 9.515220e+00 -6.806650e-01 -1.940280e-01 1.497500e-01 -Si 1.339670e+00 6.818440e+00 1.381320e+00 -2.285260e-01 -6.260050e-01 -4.716800e-01 -Si 4.021660e+00 9.500080e+00 1.343780e+00 5.861980e-01 -1.172800e-01 -1.306080e-01 -Si 1.377410e+00 4.056330e+00 4.100560e+00 -4.875310e-01 5.398070e-01 -1.488780e-01 -Si 4.045190e+00 6.745880e+00 4.051050e+00 4.612080e-01 5.579080e-01 1.229180e-01 -Si 6.809920e+00 9.496350e+00 4.077020e+00 -1.820210e-01 -3.617210e-01 3.306240e-01 -Si 1.386290e+00 1.378850e+00 6.770220e+00 -8.641020e-02 3.886870e-01 1.584260e-01 -Si 4.097680e+00 4.092000e+00 6.798910e+00 -7.463930e-02 -2.085390e-01 -1.555460e-01 -Si 6.760620e+00 6.798100e+00 6.808680e+00 4.907280e-01 -1.656820e-01 2.592290e-02 -Si 9.524810e+00 9.512750e+00 6.750470e+00 -1.071390e-01 3.577600e-01 6.381940e-01 -Si 4.104220e+00 1.359130e+00 9.485600e+00 -4.336200e-01 4.247470e-01 1.859920e-01 -Si 6.804800e+00 4.049000e+00 9.526780e+00 -4.164870e-01 5.733940e-01 -2.262470e-01 -Si 9.478490e+00 6.798160e+00 9.512710e+00 3.425050e-02 -1.120470e-01 3.453050e-01 -Si 1.364400e+00 9.497160e+00 4.059780e+00 6.708370e-02 -1.668530e-01 2.583120e-01 -Si 1.342530e+00 6.852430e+00 6.803000e+00 1.258680e-01 -6.458950e-01 -6.290750e-02 -Si 4.086580e+00 9.526150e+00 6.758130e+00 2.930990e-01 -2.178850e-01 3.592790e-01 -Si 1.362340e+00 4.064060e+00 9.544680e+00 -1.464970e-01 4.912760e-01 -8.003840e-01 -Si 4.040740e+00 6.777150e+00 9.507990e+00 7.339930e-02 3.534260e-02 7.325010e-02 -Si 6.787900e+00 9.514550e+00 9.503940e+00 1.148790e-01 -3.269560e-01 -2.679100e-01 -Si 1.333400e+00 9.509830e+00 9.464990e+00 3.025800e-01 3.414570e-01 -8.152220e-02 -Si 5.409810e+00 -2.885280e-02 -4.875150e-02 -1.612890e-02 1.496660e-01 7.318640e-01 -Si 8.110610e+00 2.720890e+00 6.442050e-04 8.401450e-01 -7.198860e-01 -1.713890e-03 -Si 8.137310e+00 -2.214240e-02 2.737740e+00 3.810840e-01 2.590380e-01 -4.805770e-01 -Si 1.860490e-03 -4.613350e-02 -4.022150e-03 -6.479640e-02 5.984830e-01 2.532550e-01 -Si 2.724910e+00 2.742710e+00 -6.367050e-03 3.720290e-01 -6.649780e-01 2.005870e-01 -Si 5.417150e+00 5.406520e+00 1.487370e-02 5.585940e-02 4.133700e-01 5.272680e-02 -Si 8.109490e+00 8.145230e+00 2.627810e-02 1.224260e-01 -7.917100e-02 -5.548240e-01 -Si 2.712530e+00 -8.165540e-03 2.718480e+00 1.057850e-01 1.718930e-01 -5.945520e-02 -Si 5.467930e+00 2.706470e+00 2.697420e+00 -3.366120e-01 -5.939920e-02 2.522960e-01 -Si 8.145760e+00 5.395770e+00 2.696590e+00 3.867360e-02 4.724610e-01 2.799800e-01 -Si 5.468030e+00 2.845580e-02 5.412150e+00 -3.152040e-01 -5.925420e-01 3.634610e-02 -Si 8.170090e+00 2.725500e+00 5.448930e+00 -6.160020e-04 -2.795920e-01 -3.469490e-01 -Si 8.159130e+00 2.195840e-02 8.144120e+00 1.135520e-01 -2.384340e-01 -1.660580e-01 -Si -2.579830e-02 5.413010e+00 1.513790e-02 1.957720e-01 4.413020e-01 8.610090e-02 -Si 2.650890e+00 8.169040e+00 -2.507020e-02 4.814210e-01 -3.895330e-01 1.428110e-01 -Si 1.749010e-02 2.722520e+00 2.712950e+00 9.164720e-02 -3.119110e-01 1.143430e-02 -Si 2.686920e+00 5.419510e+00 2.719870e+00 -7.941680e-02 9.651650e-02 1.376780e-02 -Si 5.424140e+00 8.141660e+00 2.712190e+00 -3.825790e-01 1.544380e-01 1.532640e-01 -Si 4.208480e-02 2.731730e-02 5.418420e+00 -9.906620e-02 -4.578030e-01 1.403360e-02 -Si 2.757690e+00 2.734390e+00 5.410000e+00 6.378890e-02 -2.965770e-01 4.087980e-01 -Si 5.419040e+00 5.464130e+00 5.438560e+00 2.987800e-01 -5.607860e-01 -2.410180e-01 -Si 8.172820e+00 8.122630e+00 5.471000e+00 -5.557170e-01 2.490270e-01 -6.688630e-01 -Si 2.739250e+00 4.768380e-02 8.123040e+00 -2.657640e-01 -7.197180e-01 6.395260e-02 -Si 5.461150e+00 2.716440e+00 8.156960e+00 -1.955930e-01 9.965150e-02 -2.471780e-01 -Si 8.135770e+00 5.441420e+00 8.170090e+00 -9.197340e-02 -2.247770e-01 -2.520460e-01 -Si -2.174630e-02 8.143480e+00 2.714060e+00 -1.045610e-01 1.491960e-01 1.699420e-01 -Si 7.169180e-03 5.459590e+00 5.465310e+00 7.552830e-02 -2.656830e-01 -4.864050e-01 -Si 2.746490e+00 8.119370e+00 5.426780e+00 -4.745510e-01 6.343450e-01 -2.268710e-01 -Si 2.392750e-03 2.718790e+00 8.166560e+00 3.866110e-01 1.315240e-01 -3.518830e-01 -Si 2.697870e+00 5.435190e+00 8.109860e+00 -1.638740e-01 -1.820250e-02 7.081850e-01 -Si 5.429870e+00 8.127870e+00 8.163350e+00 -3.956840e-01 6.083660e-01 -1.405450e-01 -Si -3.959600e-02 8.156970e+00 8.157970e+00 1.629790e-01 1.639490e-01 -2.380470e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968463e+02 stress="-6.858689e+02 -6.786025e+02 -7.149981e+02 3.748821e+02 -9.565962e+01 -2.786996e+02" pbc="T T T" -Si 6.794230e+00 1.343150e+00 1.325390e+00 -3.208000e-01 -3.098380e-01 2.241140e-01 -Si 9.501200e+00 4.044450e+00 1.362000e+00 -2.061490e-01 1.802820e-01 -2.058200e-01 -Si 9.542420e+00 1.331130e+00 4.069140e+00 -5.129010e-01 5.312310e-01 1.667520e-01 -Si 1.383590e+00 1.354360e+00 1.347570e+00 -6.193830e-01 -7.403300e-02 -1.291280e-01 -Si 4.070410e+00 4.073060e+00 1.396260e+00 5.477810e-02 -7.081240e-02 -4.961780e-01 -Si 6.789180e+00 6.803410e+00 1.388080e+00 -4.312860e-01 -7.693380e-01 -4.431490e-01 -Si 9.455410e+00 9.451750e+00 1.337710e+00 4.907710e-01 5.952470e-01 5.878600e-01 -Si 4.087450e+00 1.349540e+00 4.058350e+00 1.638090e-01 1.274040e-01 -1.759480e-01 -Si 6.797420e+00 4.080510e+00 4.084960e+00 -2.046160e-01 -1.343560e-01 6.655880e-02 -Si 9.495120e+00 6.790620e+00 4.053810e+00 1.064380e-01 -4.648110e-01 4.023720e-01 -Si 6.772760e+00 1.353740e+00 6.770630e+00 7.870330e-01 3.137060e-01 4.417890e-01 -Si 9.498520e+00 4.092540e+00 6.776620e+00 1.621160e-01 -1.732880e-02 7.918190e-01 -Si 9.550360e+00 1.362790e+00 9.509370e+00 -1.029570e+00 -8.282430e-02 1.892360e-01 -Si 1.321220e+00 6.828080e+00 1.393380e+00 3.686860e-01 -8.462760e-01 -7.817250e-01 -Si 4.004740e+00 9.531000e+00 1.350300e+00 1.052590e+00 -7.774420e-01 -3.175350e-01 -Si 1.387560e+00 4.048540e+00 4.124310e+00 -6.598290e-01 7.312420e-01 -6.199280e-01 -Si 4.051410e+00 6.742180e+00 4.067190e+00 4.339690e-01 6.313560e-01 -1.532200e-01 -Si 6.812190e+00 9.504810e+00 4.090680e+00 -4.285850e-02 -5.406190e-01 1.188660e-01 -Si 1.390010e+00 1.373010e+00 6.787100e+00 -1.895880e-01 5.642110e-01 -1.345620e-01 -Si 4.075540e+00 4.071230e+00 6.808850e+00 2.651050e-01 1.606670e-01 -3.607900e-01 -Si 6.751650e+00 6.815340e+00 6.801320e+00 6.786030e-01 -4.802420e-01 1.575640e-01 -Si 9.521720e+00 9.527200e+00 6.757980e+00 7.603620e-02 1.106110e-01 6.782010e-01 -Si 4.101700e+00 1.341390e+00 9.490950e+00 -3.188690e-01 8.551960e-01 -2.305400e-02 -Si 6.819640e+00 4.039690e+00 9.512100e+00 -6.390720e-01 7.099700e-01 -1.368320e-01 -Si 9.472000e+00 6.790010e+00 9.511880e+00 2.162770e-01 -1.124450e-03 3.061250e-01 -Si 1.364260e+00 9.489030e+00 4.042050e+00 1.728510e-01 -9.524900e-02 4.925750e-01 -Si 1.348740e+00 6.860840e+00 6.786470e+00 -5.852720e-02 -7.815560e-01 1.302760e-01 -Si 4.086600e+00 9.511830e+00 6.749230e+00 3.727460e-01 9.889420e-02 4.676290e-01 -Si 1.367720e+00 4.071880e+00 9.555280e+00 -2.595990e-01 2.872550e-01 -1.004910e+00 -Si 4.045600e+00 6.787760e+00 9.508970e+00 4.418620e-02 -3.234420e-01 -1.204750e-01 -Si 6.786000e+00 9.514090e+00 9.511800e+00 1.705690e-01 -3.824970e-01 -2.492760e-01 -Si 1.335770e+00 9.511050e+00 9.474030e+00 2.402110e-01 4.104020e-01 -2.551660e-01 -Si 5.414600e+00 -2.225140e-02 -4.998720e-02 2.703830e-03 2.050550e-01 9.680760e-01 -Si 8.111310e+00 2.715780e+00 -1.579080e-02 1.165010e+00 -4.980690e-01 2.405390e-01 -Si 8.133390e+00 -2.521780e-02 2.732500e+00 4.083720e-01 2.607790e-01 -5.159900e-01 -Si -2.325700e-02 -4.131540e-02 -5.788430e-03 3.916140e-01 3.957500e-01 3.399820e-01 -Si 2.723280e+00 2.742950e+00 2.460930e-03 5.334910e-01 -7.238890e-01 1.077740e-01 -Si 5.422680e+00 5.402750e+00 7.512670e-03 1.984390e-01 4.308320e-01 7.998780e-02 -Si 8.105310e+00 8.134300e+00 3.600480e-02 1.142750e-01 -5.398790e-02 -7.669990e-01 -Si 2.709180e+00 -5.538900e-03 2.705790e+00 -4.171670e-02 3.175980e-01 2.226880e-01 -Si 5.454810e+00 2.709350e+00 2.699030e+00 -7.932410e-02 -6.224970e-02 2.896270e-01 -Si 8.136380e+00 5.404910e+00 2.701900e+00 2.382590e-01 3.324890e-01 2.712620e-01 -Si 5.479150e+00 2.981990e-02 5.411610e+00 -7.383420e-01 -5.760000e-01 -2.441210e-02 -Si 8.158950e+00 2.728360e+00 5.459190e+00 7.235930e-02 -4.644190e-01 -7.358170e-01 -Si 8.156680e+00 2.005510e-02 8.153450e+00 4.304380e-02 -1.570890e-01 -2.666930e-01 -Si -1.305920e-02 5.416420e+00 8.261700e-03 -6.110840e-02 4.891040e-01 3.110950e-01 -Si 2.661530e+00 8.163290e+00 -4.029820e-02 2.050250e-01 -1.450060e-01 6.652730e-01 -Si 1.657030e-02 2.724060e+00 2.715410e+00 2.194630e-01 -3.828840e-01 1.732640e-01 -Si 2.698680e+00 5.417680e+00 2.718500e+00 -2.626910e-01 9.654110e-02 1.581990e-01 -Si 5.436490e+00 8.139360e+00 2.715800e+00 -7.288570e-01 4.350850e-01 1.965260e-01 -Si 5.362140e-02 1.461410e-02 5.424910e+00 -1.666200e-01 -3.215510e-01 -9.159130e-02 -Si 2.756300e+00 2.734610e+00 5.405390e+00 -1.811010e-02 -5.800140e-01 6.983680e-01 -Si 5.416090e+00 5.456070e+00 5.438340e+00 1.484720e-01 -5.656530e-01 3.960220e-02 -Si 8.189610e+00 8.127980e+00 5.475390e+00 -7.437570e-01 3.375930e-01 -7.253580e-01 -Si 2.741550e+00 4.680880e-02 8.114440e+00 -2.261570e-01 -9.599100e-01 2.707200e-01 -Si 5.471480e+00 2.717500e+00 8.143790e+00 -5.166780e-01 -1.680070e-01 5.452830e-02 -Si 8.137800e+00 5.436690e+00 8.166080e+00 -2.088980e-01 -2.330580e-02 -4.549230e-01 -Si -1.727890e-02 8.131350e+00 2.715690e+00 -3.041720e-01 4.903270e-01 2.597860e-02 -Si 1.733290e-03 5.459700e+00 5.463210e+00 1.684150e-01 -1.130720e-01 -6.070160e-01 -Si 2.747190e+00 8.121630e+00 5.427700e+00 -4.665340e-01 6.097160e-01 -4.735600e-01 -Si -1.080950e-02 2.718170e+00 8.172930e+00 6.459330e-01 3.218860e-01 -4.868670e-01 -Si 2.685260e+00 5.436470e+00 8.104150e+00 4.057060e-02 8.684750e-02 8.329370e-01 -Si 5.428310e+00 8.133400e+00 8.168740e+00 -3.710380e-01 6.265680e-01 -2.154030e-01 -Si -2.967620e-02 8.156260e+00 8.155960e+00 -2.516210e-02 2.030500e-01 -1.958350e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966694e+02 stress="-8.351269e+02 -8.396001e+02 -8.726750e+02 8.484446e+02 -9.897713e+02 -1.272170e+03" pbc="T T T" -Si 6.798060e+00 1.368820e+00 1.328430e+00 -3.747810e-01 -6.181460e-01 1.881990e-01 -Si 9.509930e+00 4.055410e+00 1.368060e+00 -3.589370e-01 6.322920e-02 -3.607960e-01 -Si 9.537720e+00 1.318660e+00 4.070300e+00 -4.160280e-01 6.456130e-01 2.472280e-01 -Si 1.377360e+00 1.350850e+00 1.345170e+00 -6.828320e-01 6.125820e-03 -1.126390e-01 -Si 4.089910e+00 4.066740e+00 1.394120e+00 -2.497850e-01 8.685180e-02 -5.213450e-01 -Si 6.790180e+00 6.795790e+00 1.393380e+00 -5.145380e-01 -6.388280e-01 -5.112380e-01 -Si 9.454480e+00 9.439260e+00 1.333950e+00 4.406580e-01 6.763620e-01 6.629630e-01 -Si 4.079500e+00 1.358870e+00 4.050280e+00 2.365630e-01 -1.478720e-01 -1.455960e-02 -Si 6.782810e+00 4.082270e+00 4.083510e+00 -1.455600e-02 -2.160380e-01 8.000110e-02 -Si 9.500040e+00 6.800920e+00 4.043750e+00 1.381050e-02 -6.029190e-01 6.078950e-01 -Si 6.771450e+00 1.349350e+00 6.769980e+00 8.316290e-01 2.694110e-01 4.762800e-01 -Si 9.491460e+00 4.098210e+00 6.764460e+00 2.466330e-01 -1.547820e-01 9.189280e-01 -Si 9.551440e+00 1.355090e+00 9.505090e+00 -1.111850e+00 1.546720e-02 1.362730e-01 -Si 1.305870e+00 6.830570e+00 1.398860e+00 8.810520e-01 -8.873630e-01 -9.016550e-01 -Si 3.996710e+00 9.555380e+00 1.354180e+00 1.301290e+00 -1.257460e+00 -3.909550e-01 -Si 1.392160e+00 4.046890e+00 4.142820e+00 -6.785520e-01 7.316210e-01 -9.729680e-01 -Si 4.061270e+00 6.743840e+00 4.082060e+00 2.954590e-01 6.062170e-01 -3.712450e-01 -Si 6.814050e+00 9.508740e+00 4.105290e+00 4.913210e-02 -5.640690e-01 -1.983290e-01 -Si 1.392130e+00 1.371870e+00 6.802870e+00 -2.580180e-01 5.281300e-01 -3.868400e-01 -Si 4.055600e+00 4.051800e+00 6.815770e+00 5.139750e-01 4.897870e-01 -4.549450e-01 -Si 6.748400e+00 6.828550e+00 6.795260e+00 7.142660e-01 -6.790350e-01 2.188290e-01 -Si 9.519240e+00 9.542570e+00 6.771180e+00 2.021610e-01 -1.907560e-01 5.443800e-01 -Si 4.096470e+00 1.330830e+00 9.496110e+00 -1.554380e-01 1.035510e+00 -2.085010e-01 -Si 6.829090e+00 4.036360e+00 9.496280e+00 -7.266760e-01 6.900760e-01 -2.811170e-04 -Si 9.467340e+00 6.781840e+00 9.513600e+00 3.681980e-01 1.137430e-01 1.567320e-01 -Si 1.365550e+00 9.480140e+00 4.028460e+00 2.114070e-01 4.391110e-02 6.008910e-01 -Si 1.354470e+00 6.862630e+00 6.771030e+00 -2.176070e-01 -7.935230e-01 2.816520e-01 -Si 4.089710e+00 9.498330e+00 6.744260e+00 3.028100e-01 3.826180e-01 4.746810e-01 -Si 1.370920e+00 4.082110e+00 9.557430e+00 -3.069210e-01 1.718610e-02 -9.610420e-01 -Si 4.050850e+00 6.795690e+00 9.508960e+00 2.274680e-02 -5.620200e-01 -2.579190e-01 -Si 6.785530e+00 9.510420e+00 9.517550e+00 1.609840e-01 -3.192890e-01 -1.922250e-01 -Si 1.340170e+00 9.515700e+00 9.480960e+00 1.277060e-01 3.594220e-01 -3.058940e-01 -Si 5.419420e+00 -1.391030e-02 -4.307280e-02 4.167200e-02 2.303600e-01 9.756210e-01 -Si 8.121780e+00 2.706480e+00 -3.018470e-02 1.178000e+00 -1.388070e-01 4.479010e-01 -Si 8.132900e+00 -2.607890e-02 2.722920e+00 3.291960e-01 2.267370e-01 -4.132770e-01 -Si -4.508780e-02 -3.312480e-02 -4.702570e-03 7.417660e-01 1.557090e-01 3.322650e-01 -Si 2.726090e+00 2.737090e+00 1.217170e-02 4.969260e-01 -6.095730e-01 -4.451350e-02 -Si 5.429850e+00 5.402610e+00 8.026210e-04 2.537210e-01 3.615140e-01 5.735030e-02 -Si 8.102120e+00 8.122900e+00 3.927170e-02 1.184310e-01 -1.981480e-02 -8.013740e-01 -Si 2.705490e+00 -2.595950e-04 2.694950e+00 -1.498640e-01 3.589140e-01 4.152150e-01 -Si 5.441020e+00 2.711740e+00 2.703070e+00 1.829590e-01 -2.507090e-02 2.500540e-01 -Si 8.129000e+00 5.416850e+00 2.709510e+00 3.647350e-01 1.161830e-01 2.187780e-01 -Si 5.484060e+00 2.632540e-02 5.410900e+00 -9.778350e-01 -4.363920e-01 -4.047780e-02 -Si 8.148430e+00 2.727350e+00 5.463250e+00 1.437290e-01 -5.000920e-01 -9.414900e-01 -Si 8.154590e+00 1.680830e-02 8.160550e+00 -4.664050e-02 -6.778600e-02 -2.855370e-01 -Si -8.391410e-04 5.423940e+00 3.970580e-03 -3.098480e-01 4.053550e-01 4.158380e-01 -Si 2.673950e+00 8.156290e+00 -4.992230e-02 -5.536060e-02 8.502330e-02 1.034830e+00 -Si 1.745890e-02 2.722390e+00 2.719300e+00 2.410110e-01 -3.482750e-01 2.779720e-01 -Si 2.708260e+00 5.416690e+00 2.718430e+00 -3.433670e-01 1.014050e-01 2.265030e-01 -Si 5.442710e+00 8.140690e+00 2.721040e+00 -8.727840e-01 5.825180e-01 1.633280e-01 -Si 6.371840e-02 -7.747600e-04 5.430650e+00 -2.461550e-01 -8.011070e-02 -1.486760e-01 -Si 2.754730e+00 2.729970e+00 5.406640e+00 -1.289770e-01 -6.873130e-01 7.956610e-01 -Si 5.414430e+00 5.443250e+00 5.438460e+00 1.082110e-02 -4.429640e-01 3.065740e-01 -Si 8.200130e+00 8.136170e+00 5.473670e+00 -7.630140e-01 3.410430e-01 -6.101670e-01 -Si 2.741930e+00 3.786990e-02 8.108120e+00 -1.372750e-01 -9.496630e-01 4.117900e-01 -Si 5.477450e+00 2.717170e+00 8.131060e+00 -7.356700e-01 -3.514310e-01 3.273070e-01 -Si 8.138090e+00 5.431760e+00 8.158260e+00 -2.532650e-01 1.856420e-01 -5.152160e-01 -Si -1.534030e-02 8.123330e+00 2.717550e+00 -3.874140e-01 6.756450e-01 -1.102640e-01 -Si -2.305190e-03 5.458830e+00 5.456000e+00 1.933500e-01 1.880720e-02 -5.737140e-01 -Si 2.743970e+00 8.129050e+00 5.424670e+00 -3.420270e-01 4.547790e-01 -5.551190e-01 -Si -1.859060e-02 2.720260e+00 8.175210e+00 7.294190e-01 4.273030e-01 -5.055520e-01 -Si 2.673030e+00 5.438470e+00 8.105450e+00 2.926320e-01 1.632750e-01 7.761820e-01 -Si 5.423630e+00 8.144180e+00 8.172290e+00 -2.457480e-01 4.641210e-01 -2.636140e-01 -Si -1.994640e-02 8.157250e+00 8.152310e+00 -1.770890e-01 1.737780e-01 -9.572860e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966855e+02 stress="-7.401467e+02 -7.538084e+02 -7.710436e+02 1.033973e+03 -1.537279e+03 -1.864016e+03" pbc="T T T" -Si 6.798760e+00 1.389280e+00 1.333090e+00 -2.903400e-01 -7.807550e-01 1.601640e-01 -Si 9.515680e+00 4.066900e+00 1.371140e+00 -3.788960e-01 -6.311180e-02 -3.689060e-01 -Si 9.529520e+00 1.311630e+00 4.073510e+00 -2.225700e-01 6.049580e-01 2.383420e-01 -Si 1.365380e+00 1.347410e+00 1.341850e+00 -5.734870e-01 9.995120e-02 -4.050960e-02 -Si 4.107310e+00 4.061170e+00 1.387580e+00 -5.042490e-01 2.318280e-01 -4.344640e-01 -Si 6.786820e+00 6.782810e+00 1.394370e+00 -5.052620e-01 -3.268720e-01 -4.535940e-01 -Si 9.457290e+00 9.432520e+00 1.335760e+00 3.242320e-01 6.795950e-01 5.531150e-01 -Si 4.073540e+00 1.366950e+00 4.042100e+00 2.401330e-01 -3.808260e-01 1.851360e-01 -Si 6.768090e+00 4.082190e+00 4.082730e+00 1.976130e-01 -2.617770e-01 7.306920e-02 -Si 9.505060e+00 6.806170e+00 4.038840e+00 -9.187570e-02 -5.668240e-01 7.119790e-01 -Si 6.777130e+00 1.347230e+00 6.773330e+00 6.709050e-01 1.557620e-01 3.738430e-01 -Si 9.486490e+00 4.102560e+00 6.760010e+00 2.987200e-01 -2.774230e-01 7.920500e-01 -Si 9.543170e+00 1.347520e+00 9.501930e+00 -9.044860e-01 1.016720e-01 2.242870e-02 -Si 1.297950e+00 6.825570e+00 1.396750e+00 1.190300e+00 -7.449750e-01 -8.075150e-01 -Si 3.999650e+00 9.569160e+00 1.354790e+00 1.272300e+00 -1.442590e+00 -3.367710e-01 -Si 1.391040e+00 4.051390e+00 4.153110e+00 -5.483440e-01 5.490090e-01 -1.140240e+00 -Si 4.073620e+00 6.750630e+00 4.093810e+00 7.517280e-02 4.838630e-01 -5.000520e-01 -Si 6.816270e+00 9.507940e+00 4.118170e+00 6.008590e-02 -4.241090e-01 -5.511860e-01 -Si 1.392060e+00 1.375110e+00 6.815370e+00 -2.840070e-01 2.853450e-01 -5.413660e-01 -Si 4.039990e+00 4.036500e+00 6.818880e+00 6.354100e-01 7.089920e-01 -4.152750e-01 -Si 6.751170e+00 6.836030e+00 6.791020e+00 5.943580e-01 -7.194080e-01 2.014010e-01 -Si 9.518440e+00 9.556310e+00 6.788960e+00 2.463970e-01 -4.815940e-01 2.647250e-01 -Si 4.089920e+00 1.328940e+00 9.499540e+00 1.731410e-02 9.234830e-01 -3.142040e-01 -Si 6.832410e+00 4.038860e+00 9.480470e+00 -6.646250e-01 5.233940e-01 1.587650e-01 -Si 9.465790e+00 6.774650e+00 9.516610e+00 4.536460e-01 2.154260e-01 -6.840940e-02 -Si 1.368590e+00 9.471660e+00 4.019940e+00 1.645230e-01 2.318730e-01 5.808040e-01 -Si 1.358370e+00 6.857690e+00 6.757970e+00 -3.180580e-01 -6.774790e-01 3.740470e-01 -Si 4.095330e+00 9.488050e+00 6.743300e+00 1.025890e-01 5.742050e-01 3.875580e-01 -Si 1.371540e+00 4.092500e+00 9.551480e+00 -2.763730e-01 -2.494660e-01 -6.868990e-01 -Si 4.056290e+00 6.798910e+00 9.506820e+00 3.970020e-03 -6.183670e-01 -2.842960e-01 -Si 6.786390e+00 9.504090e+00 9.521670e+00 8.771620e-02 -1.441530e-01 -1.106830e-01 -Si 1.345650e+00 9.523350e+00 9.485370e+00 -9.392730e-03 1.852050e-01 -2.209290e-01 -Si 5.424600e+00 -3.630230e-03 -2.795580e-02 7.617470e-02 2.008210e-01 7.373740e-01 -Si 8.142140e+00 2.696020e+00 -4.078260e-02 8.536990e-01 2.717580e-01 5.840070e-01 -Si 8.135180e+00 -2.500490e-02 2.709890e+00 1.759570e-01 1.751780e-01 -1.833690e-01 -Si -6.067260e-02 -2.359270e-02 -8.358370e-04 9.187120e-01 -7.849990e-02 2.234360e-01 -Si 2.733030e+00 2.726110e+00 2.146950e-02 2.676500e-01 -3.501240e-01 -2.388310e-01 -Si 5.439110e+00 5.405520e+00 -5.443460e-03 1.947540e-01 2.203830e-01 -4.803130e-03 -Si 8.099960e+00 8.111350e+00 3.578220e-02 1.438050e-01 2.660030e-02 -6.596370e-01 -Si 2.700570e+00 8.006660e-03 2.687580e+00 -1.779790e-01 2.673870e-01 4.748390e-01 -Si 5.428760e+00 2.713910e+00 2.709210e+00 3.935620e-01 2.850600e-02 1.435210e-01 -Si 8.124680e+00 5.429760e+00 2.718970e+00 3.931530e-01 -1.439310e-01 1.244320e-01 -Si 5.480750e+00 1.913990e-02 5.409880e+00 -9.650350e-01 -2.168530e-01 -8.733010e-03 -Si 8.139140e+00 2.722150e+00 5.459410e+00 2.103870e-01 -3.855380e-01 -9.080350e-01 -Si 8.152110e+00 1.295800e-02 8.165250e+00 -1.242720e-01 -7.656120e-03 -2.308760e-01 -Si 8.769640e-03 5.434860e+00 3.153950e-03 -4.890830e-01 2.007860e-01 3.855930e-01 -Si 2.685960e+00 8.149960e+00 -5.084300e-02 -2.288700e-01 2.457650e-01 1.147980e+00 -Si 2.032500e-02 2.717790e+00 2.725520e+00 1.344780e-01 -2.152770e-01 2.870340e-01 -Si 2.714980e+00 5.416570e+00 2.720240e+00 -3.045340e-01 1.083820e-01 2.046760e-01 -Si 5.441620e+00 8.146890e+00 2.727630e+00 -7.697700e-01 5.428980e-01 6.284670e-02 -Si 7.169510e-02 -1.681040e-02 5.435140e+00 -3.342220e-01 2.182810e-01 -1.564930e-01 -Si 2.752060e+00 2.719590e+00 5.414570e+00 -2.350300e-01 -5.814980e-01 6.779760e-01 -Si 5.412900e+00 5.426700e+00 5.441140e+00 -6.692460e-02 -2.042050e-01 4.782030e-01 -Si 8.204200e+00 8.147220e+00 5.466810e+00 -6.379050e-01 2.472110e-01 -3.566080e-01 -Si 2.741150e+00 2.096590e-02 8.105280e+00 -3.260780e-02 -6.738560e-01 4.683370e-01 -Si 5.477210e+00 2.713930e+00 8.121090e+00 -8.007870e-01 -3.967750e-01 5.093560e-01 -Si 8.136270e+00 5.428390e+00 8.146140e+00 -2.091090e-01 3.484120e-01 -4.127070e-01 -Si -1.662400e-02 8.120970e+00 2.718480e+00 -3.245860e-01 6.614230e-01 -2.084110e-01 -Si -4.728830e-03 5.458070e+00 5.443970e+00 1.546700e-01 8.548740e-02 -3.875100e-01 -Si 2.737880e+00 8.140290e+00 5.417010e+00 -1.330830e-01 1.991160e-01 -4.495220e-01 -Si -2.023900e-02 2.725920e+00 8.173220e+00 6.292710e-01 4.036730e-01 -4.160830e-01 -Si 2.663300e+00 5.441840e+00 8.113300e+00 5.290810e-01 1.742040e-01 5.509280e-01 -Si 5.416900e+00 8.158830e+00 8.173600e+00 -4.247730e-02 1.511940e-01 -2.868770e-01 -Si -1.169000e-02 8.159690e+00 8.147870e+00 -2.624980e-01 8.191240e-02 4.583340e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968159e+02 stress="-4.796327e+02 -5.024023e+02 -5.047624e+02 8.714044e+02 -1.592368e+03 -1.818821e+03" pbc="T T T" -Si 6.797060e+00 1.403160e+00 1.339120e+00 -9.347110e-02 -7.734140e-01 1.288240e-01 -Si 9.518270e+00 4.077870e+00 1.371150e+00 -2.679060e-01 -1.753120e-01 -2.291620e-01 -Si 9.519440e+00 1.309700e+00 4.078700e+00 2.057350e-02 4.359130e-01 1.417430e-01 -Si 1.348580e+00 1.344830e+00 1.338200e+00 -3.200280e-01 1.972160e-01 6.685940e-02 -Si 4.120430e+00 4.057560e+00 1.377370e+00 -6.722070e-01 3.424320e-01 -2.625610e-01 -Si 6.779200e+00 6.767100e+00 1.391550e+00 -4.051950e-01 9.693240e-02 -2.901790e-01 -Si 9.462840e+00 9.431570e+00 1.342200e+00 1.582280e-01 6.135300e-01 2.866750e-01 -Si 4.069590e+00 1.371840e+00 4.035520e+00 1.759440e-01 -5.150280e-01 3.784590e-01 -Si 6.755050e+00 4.079910e+00 4.082570e+00 3.916190e-01 -2.502680e-01 6.145990e-02 -Si 9.509300e+00 6.806660e+00 4.039960e+00 -1.940730e-01 -3.766310e-01 6.905930e-01 -Si 6.788440e+00 1.346420e+00 6.779800e+00 3.319490e-01 1.287470e-02 1.597750e-01 -Si 9.484050e+00 4.104560e+00 6.762210e+00 3.048630e-01 -3.541100e-01 4.524260e-01 -Si 9.527310e+00 1.340810e+00 9.498950e+00 -4.563810e-01 1.844520e-01 -1.006100e-01 -Si 1.300050e+00 6.814280e+00 1.387840e+00 1.231840e+00 -4.566690e-01 -5.259150e-01 -Si 4.013330e+00 9.570800e+00 1.352590e+00 9.761390e-01 -1.298930e+00 -1.684120e-01 -Si 1.385290e+00 4.060510e+00 4.153760e+00 -3.075150e-01 2.382320e-01 -1.095510e+00 -Si 4.086590e+00 6.761530e+00 4.101330e+00 -1.728900e-01 2.841670e-01 -5.254970e-01 -Si 6.818960e+00 9.503590e+00 4.126360e+00 -1.126340e-02 -1.556230e-01 -8.511690e-01 -Si 1.389580e+00 1.380710e+00 6.823330e+00 -2.685280e-01 -8.840220e-02 -5.656830e-01 -Si 4.029750e+00 4.027180e+00 6.818510e+00 6.249310e-01 7.799380e-01 -2.587020e-01 -Si 6.758960e+00 6.837450e+00 6.788470e+00 3.509000e-01 -6.004130e-01 1.181910e-01 -Si 9.519690e+00 9.565960e+00 6.808950e+00 2.070990e-01 -6.967020e-01 -9.448530e-02 -Si 4.083490e+00 1.334810e+00 9.500350e+00 1.598880e-01 5.607850e-01 -3.089370e-01 -Si 6.830120e+00 4.045770e+00 9.466030e+00 -4.743040e-01 2.531610e-01 3.123430e-01 -Si 9.468080e+00 6.769280e+00 9.519020e+00 4.511900e-01 2.877830e-01 -3.106360e-01 -Si 1.373000e+00 9.465170e+00 4.016330e+00 4.158310e-02 4.291690e-01 4.634170e-01 -Si 1.359600e+00 6.847010e+00 6.748070e+00 -3.364470e-01 -4.513390e-01 4.066650e-01 -Si 4.101780e+00 9.482600e+00 6.745630e+00 -1.708840e-01 6.336940e-01 2.385730e-01 -Si 1.369840e+00 4.100790e+00 9.539750e+00 -1.782630e-01 -4.481880e-01 -2.593890e-01 -Si 4.061770e+00 6.796960e+00 9.502330e+00 -1.482830e-02 -4.834350e-01 -1.846680e-01 -Si 6.787970e+00 9.496570e+00 9.524840e+00 -2.824280e-02 9.949360e-02 -2.254130e-02 -Si 1.351060e+00 9.532520e+00 9.487950e+00 -1.341350e-01 -8.327920e-02 -3.453020e-02 -Si 5.430410e+00 8.328170e-03 -6.647830e-03 8.541480e-02 1.070290e-01 3.016770e-01 -Si 8.169630e+00 2.687870e+00 -4.643350e-02 2.577420e-01 6.322120e-01 6.243700e-01 -Si 8.138960e+00 -2.242800e-02 2.695340e+00 2.821160e-03 1.212750e-01 1.285760e-01 -Si -6.850310e-02 -1.470170e-02 4.894220e-03 9.057720e-01 -2.661880e-01 3.731400e-02 -Si 2.742180e+00 2.712180e+00 2.871360e-02 -8.879890e-02 -7.797190e-03 -4.358960e-01 -Si 5.449980e+00 5.410300e+00 -1.174060e-02 2.923790e-02 3.934140e-02 -8.038310e-02 -Si 8.099050e+00 8.100030e+00 2.672370e-02 1.873780e-01 9.189000e-02 -3.835010e-01 -Si 2.694200e+00 1.848180e-02 2.684190e+00 -1.084110e-01 5.436420e-02 3.956530e-01 -Si 5.419810e+00 2.716330e+00 2.716560e+00 5.096130e-01 6.849810e-02 -2.903760e-03 -Si 8.123660e+00 5.441430e+00 2.729480e+00 3.241740e-01 -3.995640e-01 8.675220e-04 -Si 5.469340e+00 1.010830e-02 5.408800e+00 -6.986120e-01 2.568340e-02 5.724660e-02 -Si 8.131650e+00 2.713720e+00 5.447920e+00 2.707040e-01 -1.628620e-01 -6.461880e-01 -Si 8.148590e+00 9.005970e-03 8.168000e+00 -1.666090e-01 3.017000e-03 -1.312410e-01 -Si 1.425950e-02 5.447440e+00 5.567520e-03 -5.546700e-01 -8.340780e-02 2.415580e-01 -Si 2.696090e+00 8.145680e+00 -4.211450e-02 -2.821260e-01 3.149480e-01 9.683710e-01 -Si 2.426840e-02 2.711400e+00 2.734130e+00 -7.968780e-02 -1.831440e-02 1.908420e-01 -Si 2.719150e+00 5.417370e+00 2.723760e+00 -1.645390e-01 1.093680e-01 1.060440e-01 -Si 5.434070e+00 8.157620e+00 2.734740e+00 -4.470020e-01 3.163120e-01 -7.809610e-02 -Si 7.680030e-02 -3.098290e-02 5.438320e+00 -4.233620e-01 5.002400e-01 -1.279550e-01 -Si 2.747390e+00 2.704350e+00 5.428200e+00 -3.055810e-01 -2.861490e-01 3.764660e-01 -Si 5.410850e+00 5.408460e+00 5.447810e+00 -6.510300e-02 1.106480e-01 4.958710e-01 -Si 8.202850e+00 8.160320e+00 5.456940e+00 -4.216420e-01 7.023360e-02 -3.114800e-02 -Si 2.740080e+00 -1.581050e-03 8.106390e+00 4.931770e-02 -1.970200e-01 4.431170e-01 -Si 5.470210e+00 2.707380e+00 8.115390e+00 -6.990900e-01 -2.943160e-01 5.679330e-01 -Si 8.132710e+00 5.427950e+00 8.130570e+00 -8.302900e-02 4.229530e-01 -1.733540e-01 -Si -2.059810e-02 8.124150e+00 2.717670e+00 -1.266030e-01 4.618060e-01 -2.505030e-01 -Si -5.853440e-03 5.457980e+00 5.428700e+00 7.502190e-02 6.411730e-02 -9.159320e-02 -Si 2.730650e+00 8.153210e+00 5.405610e+00 9.730320e-02 -1.006390e-01 -1.892010e-01 -Si -1.658500e-02 2.734950e+00 8.167700e+00 3.869580e-01 2.417570e-01 -2.508880e-01 -Si 2.658050e+00 5.446640e+00 8.125800e+00 6.844040e-01 1.039240e-01 2.111640e-01 -Si 5.409820e+00 8.174730e+00 8.172460e+00 1.943260e-01 -2.373670e-01 -2.869970e-01 -Si -5.628950e-03 8.162800e+00 8.143830e+00 -2.655130e-01 -4.802450e-02 1.953660e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968675e+02 stress="-2.694411e+02 -3.075407e+02 -2.843652e+02 4.451255e+02 -1.195468e+03 -1.097787e+03" pbc="T T T" -Si 6.794580e+00 1.410510e+00 1.346250e+00 1.533900e-01 -6.150130e-01 8.353520e-02 -Si 9.518620e+00 4.087350e+00 1.369270e+00 -7.399680e-02 -2.531370e-01 1.127590e-02 -Si 9.509530e+00 1.311470e+00 4.085070e+00 2.509160e-01 2.014540e-01 -1.511860e-02 -Si 1.329090e+00 1.343930e+00 1.335120e+00 1.413480e-02 2.810990e-01 1.753780e-01 -Si 4.127860e+00 4.056850e+00 1.364940e+00 -7.349430e-01 3.967260e-01 -5.466870e-02 -Si 6.768140e+00 6.752230e+00 1.386280e+00 -2.283850e-01 5.223260e-01 -7.056360e-02 -Si 9.469740e+00 9.435850e+00 1.351050e+00 -2.731000e-02 4.906420e-01 -6.399730e-02 -Si 4.067120e+00 1.372390e+00 4.032150e+00 6.587020e-02 -5.214480e-01 5.184880e-01 -Si 6.745330e+00 4.075520e+00 4.082950e+00 5.304170e-01 -1.773840e-01 5.791830e-02 -Si 9.511880e+00 6.803980e+00 4.046910e+00 -2.728750e-01 -9.823670e-02 5.441390e-01 -Si 6.802540e+00 1.345740e+00 6.787620e+00 -1.065810e-01 -1.154240e-01 -1.045150e-01 -Si 9.484200e+00 4.103560e+00 6.768210e+00 2.590310e-01 -3.646640e-01 -2.444630e-04 -Si 9.507620e+00 1.335690e+00 9.495150e+00 1.207440e-01 2.660420e-01 -1.815230e-01 -Si 1.312550e+00 6.799120e+00 1.374500e+00 1.008410e+00 -9.032860e-02 -1.244730e-01 -Si 4.035250e+00 9.561470e+00 1.348990e+00 4.897300e-01 -8.798890e-01 7.460000e-02 -Si 1.376930e+00 4.071650e+00 4.145130e+00 -1.810430e-02 -1.164400e-01 -8.593280e-01 -Si 4.098100e+00 6.774830e+00 4.104410e+00 -3.851710e-01 3.934780e-02 -4.541620e-01 -Si 6.821500e+00 9.497940e+00 4.127330e+00 -1.365270e-01 1.707120e-01 -1.012530e+00 -Si 1.384820e+00 1.385540e+00 6.826510e+00 -2.180230e-01 -4.769740e-01 -4.595380e-01 -Si 4.024790e+00 4.024460e+00 6.815970e+00 5.046430e-01 6.997540e-01 -3.422750e-02 -Si 6.769710e+00 6.833800e+00 6.786910e+00 4.682870e-02 -3.645770e-01 2.020930e-04 -Si 9.522680e+00 9.569720e+00 6.828130e+00 1.045500e-01 -7.898660e-01 -4.478360e-01 -Si 4.078400e+00 1.345390e+00 9.498580e+00 2.416790e-01 5.998030e-02 -1.971910e-01 -Si 6.823800e+00 4.054840e+00 9.454240e+00 -2.073150e-01 -5.299890e-02 4.336620e-01 -Si 9.474170e+00 6.766360e+00 9.518800e+00 3.602600e-01 3.168930e-01 -5.018400e-01 -Si 1.377730e+00 9.462350e+00 4.016680e+00 -1.244430e-01 5.854410e-01 2.994490e-01 -Si 1.358010e+00 6.832510e+00 6.741640e+00 -2.662830e-01 -1.557760e-01 3.938950e-01 -Si 4.106770e+00 9.482500e+00 6.750000e+00 -4.397690e-01 5.521950e-01 7.434210e-02 -Si 1.366630e+00 4.105310e+00 9.525810e+00 -4.585270e-02 -5.351060e-01 2.039430e-01 -Si 4.067120e+00 6.790970e+00 9.496310e+00 -3.389480e-02 -2.001840e-01 9.402260e-03 -Si 6.789300e+00 9.489910e+00 9.527810e+00 -1.526250e-01 3.402760e-01 5.244900e-02 -Si 1.355350e+00 9.540960e+00 9.490250e+00 -2.106710e-01 -3.889820e-01 1.866540e-01 -Si 5.436930e+00 2.117000e-02 1.718480e-02 6.017020e-02 -3.610920e-02 -2.258750e-01 -Si 8.199240e+00 2.685040e+00 -4.679190e-02 -4.651800e-01 8.569610e-01 5.674960e-01 -Si 8.142800e+00 -1.880280e-02 2.681900e+00 -1.326400e-01 7.658430e-02 4.507500e-01 -Si -6.867050e-02 -8.039020e-03 1.092340e-02 7.305670e-01 -3.730670e-01 -1.784930e-01 -Si 2.750550e+00 2.698180e+00 3.225090e-02 -4.665450e-01 3.339470e-01 -5.809920e-01 -Si 5.461040e+00 5.415420e+00 -1.871360e-02 -2.019980e-01 -1.385760e-01 -1.355590e-01 -Si 8.099750e+00 8.089530e+00 1.441670e-02 2.342340e-01 1.819650e-01 -4.408870e-02 -Si 2.686960e+00 2.937320e-02 2.684120e+00 4.729220e-02 -2.286570e-01 2.097610e-01 -Si 5.415150e+00 2.719300e+00 2.723880e+00 5.109290e-01 7.288020e-02 -1.552290e-01 -Si 8.125380e+00 5.449720e+00 2.739990e+00 1.831360e-01 -5.910020e-01 -1.315830e-01 -Si 5.452060e+00 1.273060e-03 5.408230e+00 -2.512740e-01 2.346230e-01 1.284040e-01 -Si 8.126480e+00 2.703910e+00 5.431000e+00 3.213770e-01 9.506780e-02 -2.290340e-01 -Si 8.143670e+00 5.046490e-03 8.169620e+00 -1.612580e-01 -3.236480e-02 -2.804870e-02 -Si 1.507770e-02 5.459290e+00 1.000670e-02 -4.920060e-01 -3.823570e-01 2.908700e-02 -Si 2.703880e+00 8.144040e+00 -2.524830e-02 -2.192480e-01 2.940800e-01 5.401470e-01 -Si 2.749300e-02 2.704850e+00 2.744320e+00 -3.410190e-01 1.902360e-01 1.166580e-02 -Si 2.721950e+00 5.419110e+00 2.728150e+00 2.891200e-02 9.677250e-02 -3.667550e-02 -Si 5.422780e+00 8.170980e+00 2.741170e+00 -1.310590e-03 -3.867830e-02 -2.248850e-01 -Si 7.827720e-02 -4.092360e-02 5.440420e+00 -5.014480e-01 6.925760e-01 -8.091250e-02 -Si 2.740140e+00 2.686730e+00 5.444970e+00 -3.202260e-01 1.218920e-01 -3.607380e-02 -Si 5.408290e+00 5.391180e+00 5.458630e+00 3.393500e-03 4.424310e-01 3.444430e-01 -Si 8.197910e+00 8.174010e+00 5.446790e+00 -1.826760e-01 -1.505030e-01 2.824710e-01 -Si 2.739390e+00 -2.576280e-02 8.111280e+00 7.950730e-02 3.597590e-01 3.558980e-01 -Si 5.457310e+00 2.698390e+00 8.114490e+00 -4.561930e-01 -8.061630e-02 5.027410e-01 -Si 8.128480e+00 5.431060e+00 8.113570e+00 9.479670e-02 3.888350e-01 1.393870e-01 -Si -2.559950e-02 8.131220e+00 2.714740e+00 1.545780e-01 1.418760e-01 -2.326900e-01 -Si -6.339860e-03 5.458380e+00 5.412660e+00 -1.321100e-02 -3.752020e-02 2.400750e-01 -Si 2.724230e+00 8.165290e+00 5.392630e+00 2.787030e-01 -3.758600e-01 1.525260e-01 -Si -9.654060e-03 2.745980e+00 8.160060e+00 7.962410e-02 -2.654250e-02 -5.749910e-02 -Si 2.658600e+00 5.452280e+00 8.140090e+00 7.120990e-01 -3.317390e-02 -1.610030e-01 -Si 5.404400e+00 8.188610e+00 8.168870e+00 4.075470e-01 -6.025030e-01 -2.636170e-01 -Si -1.790830e-03 8.165490e+00 8.141440e+00 -1.884670e-01 -1.794180e-01 3.098360e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967557e+02 stress="-2.433531e+02 -2.973730e+02 -2.364806e+02 -7.613778e+01 -5.012014e+02 8.222443e+01" pbc="T T T" -Si 6.793410e+00 1.412640e+00 1.354090e+00 3.772720e-01 -3.633060e-01 2.114620e-02 -Si 9.518340e+00 4.094690e+00 1.367500e+00 1.202900e-01 -2.856120e-01 2.700260e-01 -Si 9.501730e+00 1.314970e+00 4.091300e+00 4.108610e-01 -2.026810e-02 -1.881030e-01 -Si 1.309730e+00 1.345420e+00 1.333530e+00 3.539330e-01 3.308410e-01 2.517280e-01 -Si 4.129050e+00 4.059500e+00 1.352020e+00 -6.935450e-01 3.750990e-01 1.353140e-01 -Si 6.755170e+00 6.741750e+00 1.380390e+00 4.073210e-03 8.279050e-01 1.397730e-01 -Si 9.476420e+00 9.444310e+00 1.359360e+00 -1.920240e-01 3.280120e-01 -4.023570e-01 -Si 4.065210e+00 1.368550e+00 4.033160e+00 -5.259790e-02 -4.034950e-01 5.681460e-01 -Si 6.740120e+00 4.069640e+00 4.083830e+00 5.879190e-01 -5.681160e-02 6.868020e-02 -Si 9.512150e+00 6.800460e+00 4.058480e+00 -3.077770e-01 1.775600e-01 3.011620e-01 -Si 6.815720e+00 1.344100e+00 6.794550e+00 -5.344770e-01 -1.867560e-01 -3.410230e-01 -Si 9.486530e+00 4.099490e+00 6.774230e+00 1.674180e-01 -3.066450e-01 -4.303260e-01 -Si 9.488940e+00 1.332850e+00 9.489840e+00 6.704710e-01 3.361140e-01 -1.845910e-01 -Si 1.333560e+00 6.783180e+00 1.360100e+00 5.889840e-01 2.671760e-01 2.970880e-01 -Si 4.061340e+00 9.544700e+00 1.346050e+00 -6.306390e-02 -3.079260e-01 3.220830e-01 -Si 1.368390e+00 4.081830e+00 4.129220e+00 2.476210e-01 -4.251660e-01 -4.948420e-01 -Si 4.106360e+00 6.788460e+00 4.103640e+00 -5.072370e-01 -2.110640e-01 -3.126120e-01 -Si 6.822870e+00 9.493740e+00 4.119750e+00 -2.709840e-01 4.633030e-01 -9.752830e-01 -Si 1.378210e+00 1.386340e+00 6.825820e+00 -1.437390e-01 -7.656520e-01 -2.580780e-01 -Si 4.024120e+00 4.027650e+00 6.813120e+00 3.183470e-01 4.990030e-01 1.874720e-01 -Si 6.780890e+00 6.827040e+00 6.785350e+00 -2.379790e-01 -8.562000e-02 -1.113300e-01 -Si 9.526540e+00 9.566800e+00 6.843530e+00 -2.665780e-02 -7.466230e-01 -7.143640e-01 -Si 4.075320e+00 1.356500e+00 9.495170e+00 2.504320e-01 -4.311540e-01 -1.376550e-02 -Si 6.815710e+00 4.063480e+00 9.446140e+00 6.867080e-02 -3.171680e-01 4.970380e-01 -Si 9.483320e+00 6.766120e+00 9.514340e+00 2.023920e-01 2.938360e-01 -5.819330e-01 -Si 1.381390e+00 9.464490e+00 4.019600e+00 -2.879500e-01 6.540960e-01 1.428290e-01 -Si 1.354170e+00 6.816670e+00 6.738570e+00 -1.239300e-01 1.488230e-01 3.579900e-01 -Si 4.108030e+00 9.487060e+00 6.755030e+00 -6.253360e-01 3.570170e-01 -5.810160e-02 -Si 1.363010e+00 4.105330e+00 9.513560e+00 7.494780e-02 -4.956290e-01 5.725180e-01 -Si 4.072170e+00 6.783300e+00 9.490400e+00 -5.148130e-02 1.496080e-01 2.295980e-01 -Si 6.789350e+00 9.486110e+00 9.531210e+00 -2.472630e-01 4.991740e-01 9.592200e-02 -Si 1.357880e+00 9.546070e+00 9.494140e+00 -2.162770e-01 -6.582800e-01 3.676750e-01 -Si 5.443950e+00 3.369230e-02 3.911060e-02 1.602340e-03 -1.923930e-01 -7.069660e-01 -Si 8.224900e+00 2.689450e+00 -4.232840e-02 -1.126150e+00 8.987710e-01 4.379410e-01 -Si 8.145550e+00 -1.450770e-02 2.672290e+00 -1.899600e-01 4.864660e-02 7.014120e-01 -Si -6.263710e-02 -4.507890e-03 1.543850e-02 4.520250e-01 -3.786940e-01 -3.681180e-01 -Si 2.754980e+00 2.686990e+00 3.087220e-02 -7.544040e-01 5.914920e-01 -6.232460e-01 -Si 5.470370e+00 5.419380e+00 -2.681370e-02 -4.370780e-01 -2.677560e-01 -1.391020e-01 -Si 8.102450e+00 8.080600e+00 1.716500e-03 2.624080e-01 2.951660e-01 2.750800e-01 -Si 2.680150e+00 3.830680e-02 2.685820e+00 2.483190e-01 -5.029390e-01 -2.123370e-02 -Si 5.414810e+00 2.722880e+00 2.729880e+00 4.026920e-01 3.527290e-02 -2.799920e-01 -Si 8.128650e+00 5.453010e+00 2.749370e+00 1.161510e-02 -6.616470e-01 -2.511110e-01 -Si 5.432660e+00 -5.603610e-03 5.408730e+00 2.507000e-01 3.648650e-01 1.695270e-01 -Si 8.124050e+00 2.694890e+00 5.412150e+00 3.523860e-01 3.067690e-01 2.335300e-01 -Si 8.137410e+00 7.926120e-04 8.170980e+00 -1.040110e-01 -9.037630e-02 3.700910e-02 -Si 1.174860e-02 5.467910e+00 1.468980e-02 -3.203140e-01 -6.190330e-01 -1.912740e-01 -Si 2.709840e+00 8.144880e+00 -3.835340e-03 -7.611880e-02 2.032370e-01 -1.616100e-02 -Si 2.781560e-02 2.699910e+00 2.754580e+00 -5.647360e-01 3.547850e-01 -2.037870e-01 -Si 2.724990e+00 5.421660e+00 2.732230e+00 2.130640e-01 6.890490e-02 -1.804930e-01 -Si 5.411460e+00 8.183980e+00 2.745690e+00 4.332600e-01 -4.223100e-01 -3.393380e-01 -Si 7.546650e-02 -4.501520e-02 5.441820e+00 -5.524810e-01 7.468950e-01 -3.216680e-02 -Si 2.730180e+00 2.670160e+00 5.461430e+00 -2.732970e-01 5.358360e-01 -4.597250e-01 -Si 5.405780e+00 5.377660e+00 5.472300e+00 1.022170e-01 7.254480e-01 5.731950e-02 -Si 8.191350e+00 8.186400e+00 5.439000e+00 8.107520e-03 -3.572040e-01 5.015310e-01 -Si 2.739340e+00 -4.689730e-02 8.119190e+00 4.656260e-02 8.573450e-01 2.389770e-01 -Si 5.440560e+00 2.688740e+00 8.117840e+00 -1.264600e-01 1.718690e-01 3.420740e-01 -Si 8.125060e+00 5.437440e+00 8.097750e+00 2.764870e-01 2.512590e-01 4.414290e-01 -Si -2.927270e-02 8.139480e+00 2.709860e+00 4.360850e-01 -2.019480e-01 -1.650670e-01 -Si -6.921540e-03 5.458430e+00 5.398650e+00 -7.606450e-02 -1.808370e-01 5.228120e-01 -Si 2.720130e+00 8.174200e+00 5.380960e+00 3.576140e-01 -5.652920e-01 4.842970e-01 -Si -2.020810e-03 2.756750e+00 8.151900e+00 -2.023370e-01 -3.358720e-01 1.120280e-01 -Si 2.665150e+00 5.457620e+00 8.153040e+00 5.994710e-01 -1.956020e-01 -4.727410e-01 -Si 5.402420e+00 8.197400e+00 8.163030e+00 5.407600e-01 -8.495140e-01 -2.149400e-01 -Si 4.704460e-04 8.166680e+00 8.141660e+00 -5.328030e-02 -2.755390e-01 3.510160e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966009e+02 stress="-3.216985e+02 -3.785750e+02 -3.111296e+02 -5.251339e+02 2.985752e+02 1.310273e+03" pbc="T T T" -Si 6.795410e+00 1.411660e+00 1.362090e+00 5.138590e-01 -9.691440e-02 -5.289590e-02 -Si 9.519030e+00 4.099610e+00 1.367990e+00 2.301910e-01 -2.726950e-01 4.547700e-01 -Si 9.497380e+00 1.318370e+00 4.095930e+00 4.645320e-01 -1.613760e-01 -3.285080e-01 -Si 1.293360e+00 1.349710e+00 1.334060e+00 6.323790e-01 3.264180e-01 2.754990e-01 -Si 4.124340e+00 4.065310e+00 1.340220e+00 -5.661860e-01 2.675060e-01 2.649750e-01 -Si 6.742250e+00 6.738240e+00 1.375650e+00 2.658720e-01 9.213310e-01 2.775710e-01 -Si 9.481500e+00 9.455580e+00 1.364280e+00 -2.941370e-01 1.479490e-01 -6.332000e-01 -Si 4.062870e+00 1.361320e+00 4.038980e+00 -1.391760e-01 -1.935690e-01 5.094340e-01 -Si 6.739880e+00 4.063290e+00 4.085310e+00 5.544020e-01 8.441900e-02 9.198760e-02 -Si 9.509830e+00 6.798390e+00 4.072590e+00 -2.839590e-01 3.661910e-01 1.062760e-02 -Si 6.824400e+00 1.340930e+00 6.798630e+00 -8.458250e-01 -1.720140e-01 -4.827790e-01 -Si 9.490290e+00 4.092820e+00 6.776670e+00 5.048050e-02 -1.957360e-01 -7.067940e-01 -Si 9.475900e+00 1.332870e+00 9.483010e+00 1.035290e+00 3.784030e-01 -9.484140e-02 -Si 1.359570e+00 6.769470e+00 1.348190e+00 8.656970e-02 5.302170e-01 6.239290e-01 -Si 4.086930e+00 9.525290e+00 1.345810e+00 -5.463940e-01 2.665020e-01 4.873030e-01 -Si 1.361920e+00 4.088430e+00 4.109080e+00 4.231730e-01 -6.145310e-01 -9.291740e-02 -Si 4.110360e+00 6.800310e+00 4.100200e+00 -5.108250e-01 -4.238590e-01 -1.397480e-01 -Si 6.821940e+00 9.493430e+00 4.103940e+00 -3.694460e-01 6.343260e-01 -7.240970e-01 -Si 1.370370e+00 1.380700e+00 6.822940e+00 -6.133110e-02 -8.703410e-01 -2.564060e-02 -Si 4.026180e+00 4.035090e+00 6.811840e+00 1.234730e-01 2.323290e-01 3.301130e-01 -Si 6.790080e+00 6.819530e+00 6.782870e+00 -4.289650e-01 1.562860e-01 -1.773300e-01 -Si 9.530180e+00 9.557540e+00 6.852900e+00 -1.494600e-01 -5.847110e-01 -8.377920e-01 -Si 4.074350e+00 1.364010e+00 9.491660e+00 1.943540e-01 -7.728170e-01 1.924570e-01 -Si 6.808170e+00 4.069480e+00 9.442250e+00 2.857790e-01 -4.694870e-01 4.818600e-01 -Si 9.494180e+00 6.768360e+00 9.505000e+00 1.523500e-02 2.195610e-01 -5.147640e-01 -Si 1.382610e+00 9.472160e+00 4.023780e+00 -4.040250e-01 6.053950e-01 3.617780e-02 -Si 1.349300e+00 6.802070e+00 6.738580e+00 5.372840e-02 3.937880e-01 3.189620e-01 -Si 4.104030e+00 9.494640e+00 6.759600e+00 -6.672500e-01 1.028760e-01 -1.241800e-01 -Si 1.360010e+00 4.101170e+00 9.506080e+00 1.443080e-01 -3.467290e-01 7.383650e-01 -Si 4.076790e+00 6.776900e+00 9.486420e+00 -6.419230e-02 4.659860e-01 3.947970e-01 -Si 6.787320e+00 9.486490e+00 9.535400e+00 -2.796600e-01 5.168910e-01 9.418080e-02 -Si 1.358610e+00 9.545610e+00 9.501110e+00 -1.477710e-01 -8.184720e-01 4.474210e-01 -Si 5.450960e+00 4.458020e-02 5.509160e-02 -8.041960e-02 -3.243630e-01 -1.011620e+00 -Si 8.241060e+00 2.701440e+00 -3.412790e-02 -1.547060e+00 7.534570e-01 2.736590e-01 -Si 8.146730e+00 -9.782150e-03 2.668590e+00 -1.581720e-01 3.823240e-02 8.114870e-01 -Si -5.274180e-02 -4.157890e-03 1.684540e-02 1.449590e-01 -2.850460e-01 -4.832650e-01 -Si 2.753050e+00 2.680780e+00 2.423280e-02 -8.706490e-01 7.065840e-01 -5.374170e-01 -Si 5.475990e+00 5.421110e+00 -3.605800e-02 -6.112610e-01 -3.119230e-01 -7.230060e-02 -Si 8.107380e+00 8.074210e+00 -8.690140e-03 2.507700e-01 4.169240e-01 4.983490e-01 -Si 2.675470e+00 4.298640e-02 2.687350e+00 4.339610e-01 -6.858300e-01 -2.214540e-01 -Si 5.417860e+00 2.726730e+00 2.733520e+00 2.133150e-01 -3.476130e-02 -3.493810e-01 -Si 8.132030e+00 5.450740e+00 2.756630e+00 -1.453680e-01 -5.793990e-01 -3.390270e-01 -Si 5.415350e+00 -9.421210e-03 5.410650e+00 6.693530e-01 3.911610e-01 1.549930e-01 -Si 8.124630e+00 2.688420e+00 5.395250e+00 3.472680e-01 4.081660e-01 6.323820e-01 -Si 8.130280e+00 -4.229010e-03 8.172610e+00 7.182750e-04 -1.364330e-01 3.781330e-02 -Si 5.713800e-03 5.471300e+00 1.777170e-02 -8.497930e-02 -7.252380e-01 -3.537650e-01 -Si 2.715170e+00 8.147440e+00 1.746470e-02 9.351890e-02 7.691150e-02 -5.367810e-01 -Si 2.337370e-02 2.697950e+00 2.763100e+00 -6.687630e-01 4.328880e-01 -4.004460e-01 -Si 2.729810e+00 5.424800e+00 2.734790e+00 3.284650e-01 2.968610e-02 -2.833820e-01 -Si 5.403770e+00 8.193410e+00 2.747340e+00 7.347660e-01 -7.284510e-01 -3.883670e-01 -Si 6.794240e-02 -4.279970e-02 5.442930e+00 -5.591560e-01 6.511220e-01 4.806380e-03 -Si 2.717920e+00 2.658120e+00 5.474010e+00 -1.727790e-01 8.495700e-01 -7.848740e-01 -Si 5.404140e+00 5.370300e+00 5.486420e+00 1.891340e-01 9.007450e-01 -2.952040e-01 -Si 8.184800e+00 8.195790e+00 5.435400e+00 9.478470e-02 -4.914850e-01 5.647140e-01 -Si 2.739640e+00 -6.079950e-02 8.129170e+00 -4.338590e-02 1.171980e+00 1.278900e-01 -Si 5.422730e+00 2.680520e+00 8.124090e+00 2.230320e-01 3.803460e-01 1.351520e-01 -Si 8.123980e+00 5.445930e+00 8.085660e+00 4.100770e-01 3.834220e-02 6.504490e-01 -Si -2.926580e-02 8.146070e+00 2.703580e+00 6.266360e-01 -4.687040e-01 -6.678110e-02 -Si -8.118660e-03 5.456940e+00 5.389050e+00 -8.635440e-02 -3.083310e-01 6.865360e-01 -Si 2.719000e+00 8.178340e+00 5.373380e+00 3.110900e-01 -6.293870e-01 7.199870e-01 -Si 3.947960e-03 2.764670e+00 8.144660e+00 -3.827910e-01 -6.056590e-01 2.139640e-01 -Si 2.676770e+00 5.461300e+00 8.162030e+00 3.699360e-01 -3.295970e-01 -6.440910e-01 -Si 5.405000e+00 8.199020e+00 8.155370e+00 5.529290e-01 -9.129570e-01 -1.392350e-01 -Si 2.288250e-03 8.165540e+00 8.144830e+00 1.014090e-01 -3.116750e-01 3.002630e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965934e+02 stress="-3.213067e+02 -3.673045e+02 -3.595034e+02 -7.769258e+02 9.962288e+02 2.145191e+03" pbc="T T T" -Si 6.801730e+00 1.409800e+00 1.369650e+00 5.165530e-01 1.103250e-01 -1.282000e-01 -Si 9.521590e+00 4.102210e+00 1.372290e+00 2.033160e-01 -2.205880e-01 4.951720e-01 -Si 9.496930e+00 1.320460e+00 4.097800e+00 4.041820e-01 -1.837800e-01 -3.952710e-01 -Si 1.282350e+00 1.356760e+00 1.336920e+00 8.003710e-01 2.552700e-01 2.411910e-01 -Si 4.114810e+00 4.073350e+00 1.330630e+00 -3.823350e-01 8.238930e-02 3.136100e-01 -Si 6.731610e+00 6.742460e+00 1.373210e+00 5.216980e-01 7.716340e-01 2.997020e-01 -Si 9.484110e+00 9.468130e+00 1.363900e+00 -3.030460e-01 -2.466050e-02 -6.885210e-01 -Si 4.059380e+00 1.352450e+00 4.049100e+00 -1.649920e-01 5.739950e-02 3.464470e-01 -Si 6.744350e+00 4.057650e+00 4.087590e+00 4.380550e-01 2.133070e-01 1.180900e-01 -Si 9.505100e+00 6.799370e+00 4.086800e+00 -1.988740e-01 4.150400e-01 -2.733550e-01 -Si 6.825960e+00 1.336330e+00 6.798650e+00 -9.683690e-01 -7.030420e-02 -4.936550e-01 -Si 9.494480e+00 4.084480e+00 6.773200e+00 -6.116290e-02 -6.000390e-02 -7.460050e-01 -Si 9.471530e+00 1.336110e+00 9.475430e+00 1.110050e+00 3.810090e-01 7.863080e-02 -Si 1.386360e+00 6.760200e+00 1.341500e+00 -3.817500e-01 6.435050e-01 7.624000e-01 -Si 4.107950e+00 9.508070e+00 1.349640e+00 -8.549210e-01 7.100430e-01 5.033540e-01 -Si 1.358990e+00 4.089880e+00 4.088100e+00 4.651960e-01 -6.418130e-01 2.522530e-01 -Si 4.110050e+00 6.808580e+00 4.095560e+00 -4.014960e-01 -5.583600e-01 2.286020e-02 -Si 6.817880e+00 9.498440e+00 4.082050e+00 -3.953510e-01 6.277780e-01 -2.963580e-01 -Si 1.361990e+00 1.367750e+00 6.819800e+00 1.287960e-02 -7.501420e-01 1.632580e-01 -Si 4.029330e+00 4.044520e+00 6.813290e+00 -2.445100e-02 -3.651620e-02 3.358600e-01 -Si 6.795690e+00 6.813280e+00 6.778920e+00 -4.799900e-01 3.000610e-01 -1.723090e-01 -Si 9.532570e+00 9.543320e+00 6.855190e+00 -2.351980e-01 -3.456430e-01 -7.985450e-01 -Si 4.075020e+00 1.365060e+00 9.489780e+00 9.413290e-02 -8.693020e-01 3.698590e-01 -Si 6.803000e+00 4.071550e+00 9.442440e+00 3.925220e-01 -4.686310e-01 3.842300e-01 -Si 9.505180e+00 6.772470e+00 9.491340e+00 -1.584600e-01 1.079060e-01 -2.988770e-01 -Si 1.380420e+00 9.484950e+00 4.028320e+00 -4.393200e-01 4.338190e-01 8.649340e-05 -Si 1.344890e+00 6.790770e+00 6.741330e+00 2.210710e-01 5.209890e-01 2.870190e-01 -Si 4.094420e+00 9.503110e+00 6.763170e+00 -5.397770e-01 -1.457190e-01 -1.095870e-01 -Si 1.358190e+00 4.094080e+00 9.504760e+00 1.444430e-01 -1.334530e-01 6.510570e-01 -Si 4.080870e+00 6.774410e+00 9.485750e+00 -6.753590e-02 6.560330e-01 4.391060e-01 -Si 6.782940e+00 9.491200e+00 9.540360e+00 -2.319520e-01 3.768850e-01 4.115140e-02 -Si 1.358110e+00 9.538240e+00 9.511820e+00 -2.231270e-02 -8.165410e-01 3.942250e-01 -Si 5.457280e+00 5.271410e-02 6.256780e-02 -1.656910e-01 -4.124580e-01 -1.061130e+00 -Si 8.244190e+00 2.719790e+00 -2.357790e-02 -1.613820e+00 4.524580e-01 1.076340e-01 -Si 8.146610e+00 -4.720990e-03 2.671740e+00 -5.473060e-02 3.769050e-02 7.446170e-01 -Si -4.156810e-02 -6.204560e-03 1.417700e-02 -1.159370e-01 -1.198260e-01 -4.933590e-01 -Si 2.743800e+00 2.680520e+00 1.306280e-02 -7.829820e-01 6.631040e-01 -3.331210e-01 -Si 5.476440e+00 5.420220e+00 -4.587300e-02 -6.746320e-01 -2.559250e-01 6.426790e-02 -Si 8.114420e+00 8.071400e+00 -1.492040e-02 1.878770e-01 5.203870e-01 5.773000e-01 -Si 2.674460e+00 4.188610e-02 2.687060e+00 5.417870e-01 -7.150180e-01 -3.201340e-01 -Si 5.422730e+00 2.730270e+00 2.734210e+00 -1.194760e-02 -1.166230e-01 -3.461450e-01 -Si 8.134200e+00 5.443590e+00 2.761000e+00 -2.499370e-01 -3.515630e-01 -3.797180e-01 -Si 5.403660e+00 -9.953620e-03 5.413850e+00 8.955120e-01 3.140010e-01 8.196870e-02 -Si 8.128150e+00 2.685350e+00 5.383680e+00 2.903930e-01 3.730310e-01 8.868170e-01 -Si 8.123190e+00 -1.038900e-02 8.174520e+00 1.353380e-01 -1.359370e-01 -2.610070e-02 -Si -1.044360e-03 5.468580e+00 1.789430e-02 1.598000e-01 -6.662400e-01 -4.065050e-01 -Si 2.721280e+00 8.150660e+00 3.428710e-02 2.373260e-01 -4.764720e-02 -8.740000e-01 -Si 1.331160e-02 2.699640e+00 2.768240e+00 -6.012280e-01 4.061750e-01 -5.312040e-01 -Si 2.737380e+00 5.428190e+00 2.734970e+00 3.353260e-01 -1.652040e-02 -3.161040e-01 -Si 5.402240e+00 8.196700e+00 2.745720e+00 8.322970e-01 -8.782360e-01 -3.575200e-01 -Si 5.565770e-02 -3.508340e-02 5.444070e+00 -5.072130e-01 4.276190e-01 2.107600e-02 -Si 2.704190e+00 2.653250e+00 5.479980e+00 -3.545640e-02 9.838380e-01 -9.188860e-01 -Si 5.404100e+00 5.370570e+00 5.498020e+00 2.319250e-01 9.273820e-01 -6.260830e-01 -Si 8.178960e+00 8.201030e+00 5.436530e+00 5.594030e-02 -5.149580e-01 4.502270e-01 -Si 2.739550e+00 -6.482830e-02 8.140260e+00 -1.693880e-01 1.218470e+00 4.906920e-02 -Si 5.406780e+00 2.675500e+00 8.131510e+00 5.258660e-01 4.822420e-01 -6.008880e-02 -Si 8.126360e+00 5.454720e+00 8.079040e+00 4.556910e-01 -2.063090e-01 7.093290e-01 -Si -2.399240e-02 8.148740e+00 2.696730e+00 6.567030e-01 -5.798130e-01 4.233250e-02 -Si -1.001150e-02 5.452850e+00 5.385230e+00 -3.303570e-02 -3.650920e-01 6.952980e-01 -Si 2.720470e+00 8.177180e+00 5.371870e+00 1.498610e-01 -5.574150e-01 7.986380e-01 -Si 6.730770e-03 2.767470e+00 8.139190e+00 -4.221570e-01 -7.629400e-01 2.268600e-01 -Si 2.691530e+00 5.462200e+00 8.165630e+00 7.347820e-02 -3.891490e-01 -6.325160e-01 -Si 5.412230e+00 8.192950e+00 8.146530e+00 4.306800e-01 -7.711740e-01 -3.720500e-02 -Si 4.957720e-03 8.161770e+00 8.150510e+00 2.291770e-01 -2.814870e-01 1.655100e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967731e+02 stress="-1.895012e+02 -2.216703e+02 -3.028754e+02 -7.626850e+02 1.380091e+03 2.305725e+03" pbc="T T T" -Si 6.812380e+00 1.408820e+00 1.376100e+00 3.654820e-01 2.107610e-01 -1.945150e-01 -Si 9.525800e+00 4.102950e+00 1.380720e+00 3.860000e-02 -1.367310e-01 3.674550e-01 -Si 9.499890e+00 1.321050e+00 4.096340e+00 2.480860e-01 -8.773720e-02 -3.659380e-01 -Si 1.278110e+00 1.365960e+00 1.341810e+00 8.310820e-01 1.193210e-01 1.537920e-01 -Si 4.102020e+00 4.082070e+00 1.323690e+00 -1.757340e-01 -1.489430e-01 2.850870e-01 -Si 6.725410e+00 6.753160e+00 1.373250e+00 7.255850e-01 4.202920e-01 1.954510e-01 -Si 9.484200e+00 9.480480e+00 1.357740e+00 -2.103710e-01 -1.668700e-01 -5.477740e-01 -Si 4.054520e+00 1.344060e+00 4.062130e+00 -1.216220e-01 2.920830e-01 1.043090e-01 -Si 6.752540e+00 4.053820e+00 4.090870e+00 2.621330e-01 2.992870e-01 1.311070e-01 -Si 9.498710e+00 6.803810e+00 4.098700e+00 -6.574700e-02 3.150420e-01 -5.035750e-01 -Si 6.819340e+00 1.331180e+00 6.794530e+00 -8.747660e-01 8.641320e-02 -3.732860e-01 -Si 9.498180e+00 4.075630e+00 6.763500e+00 -1.363190e-01 6.702100e-02 -5.355190e-01 -Si 9.476480e+00 1.342600e+00 9.468550e+00 8.716350e-01 3.409110e-01 2.985210e-01 -Si 1.409950e+00 6.756350e+00 1.341200e+00 -7.276230e-01 5.989210e-01 6.779250e-01 -Si 4.121790e+00 9.496790e+00 1.357680e+00 -9.397620e-01 9.340810e-01 3.518910e-01 -Si 1.359960e+00 4.085930e+00 4.069200e+00 3.681050e-01 -5.023500e-01 4.709710e-01 -Si 4.106340e+00 6.812130e+00 4.091080e+00 -2.145790e-01 -5.859950e-01 1.390330e-01 -Si 6.810500e+00 9.508710e+00 4.057670e+00 -3.259640e-01 4.382390e-01 2.230910e-01 -Si 1.353710e+00 1.348510e+00 6.817990e+00 6.769480e-02 -4.138520e-01 2.492490e-01 -Si 4.032330e+00 4.053670e+00 6.817510e+00 -8.927630e-02 -2.483640e-01 1.881330e-01 -Si 6.797290e+00 6.809530e+00 6.773550e+00 -3.877260e-01 3.187720e-01 -9.134540e-02 -Si 9.532970e+00 9.526150e+00 6.850720e+00 -2.696960e-01 -8.291240e-02 -6.159410e-01 -Si 4.076480e+00 1.358840e+00 9.491020e+00 -2.588030e-02 -6.923970e-01 4.705270e-01 -Si 6.801110e+00 4.069710e+00 9.445880e+00 3.693090e-01 -3.168620e-01 2.262200e-01 -Si 9.514860e+00 6.777490e+00 9.475200e+00 -2.821860e-01 -1.732140e-02 3.034070e-02 -Si 1.374530e+00 9.501380e+00 4.032920e+00 -3.789710e-01 1.604970e-01 2.857040e-02 -Si 1.342330e+00 6.783840e+00 6.746550e+00 3.380030e-01 5.016990e-01 2.600590e-01 -Si 4.080290e+00 9.510380e+00 6.765850e+00 -2.629600e-01 -3.307210e-01 -2.242460e-02 -Si 1.357570e+00 4.085840e+00 9.508870e+00 8.253480e-02 8.234250e-02 3.358610e-01 -Si 4.084370e+00 6.777410e+00 9.488730e+00 -5.823510e-02 6.602660e-01 3.348340e-01 -Si 6.776620e+00 9.499060e+00 9.545640e+00 -1.081900e-01 1.130270e-01 -5.890540e-02 -Si 1.357430e+00 9.523990e+00 9.525830e+00 1.261110e-01 -6.350580e-01 2.124440e-01 -Si 5.462190e+00 5.733910e-02 6.111720e-02 -2.273160e-01 -4.532200e-01 -8.507660e-01 -Si 8.233730e+00 2.741960e+00 -1.209050e-02 -1.305250e+00 5.514780e-02 -4.090390e-02 -Si 8.146040e+00 6.614730e-04 2.681160e+00 8.478340e-02 3.378650e-02 5.085770e-01 -Si -3.131490e-02 -9.262810e-03 7.352830e-03 -2.720880e-01 6.993620e-02 -3.896220e-01 -Si 2.727940e+00 2.685860e+00 -9.116620e-04 -5.111090e-01 4.863810e-01 -4.997450e-02 -Si 5.471190e+00 5.417210e+00 -5.510150e-02 -6.039770e-01 -1.128490e-01 2.487110e-01 -Si 8.123040e+00 8.073010e+00 -1.630260e-02 7.886090e-02 5.740730e-01 5.030300e-01 -Si 2.678010e+00 3.477250e-02 2.684130e+00 5.287090e-01 -5.665020e-01 -2.736490e-01 -Si 5.427500e+00 2.732820e+00 2.731980e+00 -2.208930e-01 -1.856390e-01 -2.686480e-01 -Si 8.134280e+00 5.433500e+00 2.762160e+00 -2.778080e-01 -2.693890e-02 -3.609660e-01 -Si 5.399470e+00 -7.843840e-03 5.417740e+00 8.749770e-01 1.608540e-01 -2.691550e-02 -Si 8.134130e+00 2.685410e+00 5.379600e+00 1.760590e-01 2.204280e-01 9.539470e-01 -Si 8.117250e+00 -1.766670e-02 8.176170e+00 2.695130e-01 -6.637840e-02 -1.306970e-01 -Si -6.459070e-03 5.460250e+00 1.461740e-02 3.640510e-01 -4.536080e-01 -3.319160e-01 -Si 2.729390e+00 8.153490e+00 4.379290e-02 3.163090e-01 -1.418500e-01 -9.478430e-01 -Si -1.787920e-03 2.704740e+00 2.768880e+00 -3.581190e-01 2.829350e-01 -5.670280e-01 -Si 2.747740e+00 5.431440e+00 2.732480e+00 2.228580e-01 -6.820060e-02 -2.702360e-01 -Si 5.407710e+00 8.192580e+00 2.741070e+00 7.167200e-01 -8.372730e-01 -2.549410e-01 -Si 3.906290e-02 -2.375180e-02 5.445380e+00 -3.908910e-01 1.241220e-01 1.394050e-02 -Si 2.690170e+00 2.656680e+00 5.478230e+00 1.163040e-01 9.033150e-01 -8.179040e-01 -Si 5.406000e+00 5.378680e+00 5.504320e+00 2.167180e-01 7.908620e-01 -8.521260e-01 -Si 8.173540e+00 8.201930e+00 5.441420e+00 -8.464320e-02 -4.217090e-01 1.844850e-01 -Si 2.738000e+00 -5.860400e-02 8.151810e+00 -2.975520e-01 9.698930e-01 1.159960e-02 -Si 5.395270e+00 2.674530e+00 8.138460e+00 7.244640e-01 4.538400e-01 -1.932780e-01 -Si 8.132580e+00 5.461750e+00 8.078400e+00 3.970380e-01 -4.320990e-01 6.034480e-01 -Si -1.321110e-02 8.146570e+00 2.690240e+00 5.031350e-01 -5.009530e-01 1.459620e-01 -Si -1.215050e-02 5.445700e+00 5.387270e+00 7.231740e-02 -3.195160e-01 5.530570e-01 -Si 2.723170e+00 8.171310e+00 5.377090e+00 -8.411140e-02 -3.700120e-01 6.996460e-01 -Si 5.985320e-03 2.763820e+00 8.135610e+00 -3.260600e-01 -7.625530e-01 1.597280e-01 -Si 2.706910e+00 5.459840e+00 8.163910e+00 -2.273070e-01 -3.518410e-01 -4.464490e-01 -Si 5.423080e+00 8.180390e+00 8.137390e+00 1.959530e-01 -4.515970e-01 8.398580e-02 -Si 9.547040e-03 8.155620e+00 8.157580e+00 2.896010e-01 -1.957000e-01 -2.189890e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969722e+02 stress="-6.855530e+01 -9.829787e+01 -2.250325e+02 -4.899757e+02 1.293138e+03 1.774135e+03" pbc="T T T" -Si 6.826070e+00 1.409560e+00 1.380900e+00 7.819890e-02 1.913830e-01 -2.442760e-01 -Si 9.530280e+00 4.102520e+00 1.392200e+00 -2.114510e-01 -3.076620e-02 9.951760e-02 -Si 9.504940e+00 1.320960e+00 4.091800e+00 3.545670e-02 9.026620e-02 -2.446360e-01 -Si 1.280900e+00 1.376150e+00 1.348000e+00 7.243620e-01 -6.189060e-02 2.720890e-02 -Si 4.087710e+00 4.089520e+00 1.319150e+00 2.258290e-02 -3.768820e-01 2.044090e-01 -Si 6.725380e+00 6.767410e+00 1.374900e+00 8.298300e-01 -3.273160e-02 -9.913270e-03 -Si 9.482540e+00 9.491440e+00 1.346990e+00 -3.446090e-02 -2.614250e-01 -2.453510e-01 -Si 4.048660e+00 1.338130e+00 4.076040e+00 -2.321860e-02 4.574850e-01 -1.722270e-01 -Si 6.762960e+00 4.052510e+00 4.095260e+00 5.883270e-02 3.216080e-01 1.136070e-01 -Si 9.491760e+00 6.810870e+00 4.106340e+00 8.838430e-02 9.985180e-02 -6.444090e-01 -Si 6.805360e+00 1.326770e+00 6.787270e+00 -5.839290e-01 2.432680e-01 -1.524670e-01 -Si 9.500740e+00 4.067320e+00 6.749350e+00 -1.533910e-01 1.539430e-01 -1.340250e-01 -Si 9.488730e+00 1.351990e+00 9.464230e+00 3.830760e-01 2.616680e-01 5.043330e-01 -Si 1.427410e+00 6.757550e+00 1.346580e+00 -9.018170e-01 4.296870e-01 4.057760e-01 -Si 4.127720e+00 9.493350e+00 1.368650e+00 -8.089930e-01 9.059390e-01 6.921910e-02 -Si 1.364010e+00 4.077760e+00 4.054230e+00 1.680520e-01 -2.313480e-01 5.376480e-01 -Si 4.100810e+00 6.810720e+00 4.087750e+00 -4.981310e-03 -4.985590e-01 1.857730e-01 -Si 6.800390e+00 9.522650e+00 4.035190e+00 -1.617560e-01 1.146650e-01 7.184060e-01 -Si 1.346000e+00 1.325820e+00 6.818240e+00 1.014770e-01 7.391400e-02 2.075580e-01 -Si 4.034630e+00 4.060770e+00 6.823260e+00 -6.381140e-02 -3.590220e-01 -7.933870e-02 -Si 6.795630e+00 6.808420e+00 6.767430e+00 -1.912880e-01 2.218440e-01 4.721160e-02 -Si 9.531090e+00 9.508240e+00 6.841030e+00 -2.546080e-01 1.507990e-01 -3.409640e-01 -Si 4.077730e+00 1.346830e+00 9.496230e+00 -1.395190e-01 -2.899850e-01 4.621850e-01 -Si 6.802310e+00 4.065220e+00 9.451260e+00 2.335840e-01 -6.084700e-02 5.223620e-02 -Si 9.522160e+00 6.782370e+00 9.459350e+00 -3.347380e-01 -1.297780e-01 4.077340e-01 -Si 1.365440e+00 9.519160e+00 4.037780e+00 -2.310270e-01 -1.677370e-01 9.339740e-02 -Si 1.342630e+00 6.781120e+00 6.754000e+00 3.794960e-01 3.472040e-01 2.259440e-01 -Si 4.063950e+00 9.514870e+00 6.768370e+00 9.540990e-02 -4.131900e-01 1.079360e-01 -Si 1.357630e+00 4.078270e+00 9.515760e+00 -1.804610e-02 2.411720e-01 -1.135340e-01 -Si 4.087380e+00 6.785950e+00 9.494510e+00 -3.836290e-02 4.724500e-01 1.055490e-01 -Si 6.769410e+00 9.507860e+00 9.550390e+00 6.447450e-02 -2.007580e-01 -1.904930e-01 -Si 1.357820e+00 9.504380e+00 9.541600e+00 2.542190e-01 -3.035730e-01 -5.928250e-02 -Si 5.465180e+00 5.810550e-02 5.249900e-02 -2.435250e-01 -4.458880e-01 -4.466180e-01 -Si 8.212270e+00 2.764590e+00 -9.363410e-04 -6.998770e-01 -3.577970e-01 -1.639840e-01 -Si 8.146190e+00 6.322380e-03 2.694870e+00 2.178930e-01 1.364420e-02 1.568860e-01 -Si -2.330340e-02 -1.173980e-02 -2.746600e-03 -2.961920e-01 2.331170e-01 -1.870040e-01 -Si 2.707790e+00 2.695320e+00 -1.530140e-02 -1.176610e-01 2.301850e-01 2.522580e-01 -Si 5.460840e+00 5.413250e+00 -6.218840e-02 -4.072810e-01 7.728590e-02 4.401940e-01 -Si 8.132320e+00 8.079500e+00 -1.345230e-02 -5.332630e-02 5.533230e-01 3.063010e-01 -Si 2.686010e+00 2.290380e-02 2.678940e+00 3.868600e-01 -2.648870e-01 -8.443240e-02 -Si 5.430420e+00 2.733810e+00 2.727490e+00 -3.655180e-01 -2.193180e-01 -1.337550e-01 -Si 8.132030e+00 5.423180e+00 2.760260e+00 -2.230710e-01 3.146430e-01 -2.799890e-01 -Si 5.402640e+00 -4.372550e-03 5.421390e+00 6.195650e-01 -2.013020e-02 -1.326390e-01 -Si 8.141580e+00 2.687320e+00 5.383570e+00 1.443660e-02 7.424920e-03 8.301980e-01 -Si 8.113600e+00 -2.546370e-02 8.176700e+00 3.685970e-01 7.356060e-02 -2.362500e-01 -Si -8.805880e-03 5.448100e+00 8.564780e-03 4.859760e-01 -1.401420e-01 -1.531580e-01 -Si 2.740140e+00 8.155140e+00 4.534390e-02 3.070260e-01 -1.883850e-01 -7.633300e-01 -Si -1.987150e-02 2.712230e+00 2.764720e+00 1.212140e-02 9.455710e-02 -5.015970e-01 -Si 2.759940e+00 5.434090e+00 2.727720e+00 1.088220e-02 -1.243780e-01 -1.596140e-01 -Si 5.419210e+00 8.181400e+00 2.734280e+00 4.308060e-01 -6.187990e-01 -1.033980e-01 -Si 1.915180e-02 -1.136600e-02 5.446790e+00 -2.177740e-01 -1.958150e-01 -1.237390e-02 -Si 2.677150e+00 2.667720e+00 5.469610e+00 2.558820e-01 6.251240e-01 -5.074040e-01 -Si 5.409730e+00 5.393490e+00 5.503420e+00 1.488700e-01 5.083270e-01 -9.125730e-01 -Si 8.167360e+00 8.199270e+00 5.447830e+00 -2.634530e-01 -2.419460e-01 -1.627970e-01 -Si 2.733930e+00 -4.422730e-02 8.163480e+00 -3.850890e-01 4.749500e-01 6.167050e-03 -Si 5.389890e+00 2.677370e+00 8.143820e+00 7.781320e-01 3.126230e-01 -2.365540e-01 -Si 8.142140e+00 5.465120e+00 8.082850e+00 2.455190e-01 -5.897040e-01 3.664960e-01 -Si 1.782010e-03 8.140220e+00 2.684990e+00 1.976190e-01 -2.538490e-01 2.295070e-01 -Si -1.365390e-02 5.435880e+00 5.393990e+00 1.974200e-01 -1.728160e-01 2.987180e-01 -Si 2.725150e+00 8.162310e+00 5.388210e+00 -3.244440e-01 -1.159890e-01 4.496870e-01 -Si 2.504050e-03 2.753750e+00 8.133370e+00 -1.401410e-01 -5.991020e-01 4.801400e-02 -Si 2.720380e+00 5.454510e+00 8.158440e+00 -4.688220e-01 -2.256100e-01 -1.427870e-01 -Si 5.435570e+00 8.164020e+00 8.128960e+00 -9.489420e-02 -2.696880e-02 2.076790e-01 -Si 1.655990e-02 8.147810e+00 8.164460e+00 2.614270e-01 -7.589640e-02 -2.165800e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969877e+02 stress="-1.160955e+02 -1.748200e+02 -2.724951e+02 -5.346060e+01 7.252500e+02 7.577125e+02" pbc="T T T" -Si 6.840380e+00 1.411870e+00 1.383620e+00 -2.860920e-01 7.086620e-02 -2.706740e-01 -Si 9.532950e+00 4.101840e+00 1.404480e+00 -4.575800e-01 8.081360e-02 -2.430250e-01 -Si 9.510290e+00 1.321650e+00 4.085210e+00 -1.803350e-01 2.889180e-01 -6.330310e-02 -Si 1.289850e+00 1.385800e+00 1.354400e+00 5.097140e-01 -2.550290e-01 -1.131760e-01 -Si 4.073570e+00 4.093770e+00 1.316370e+00 1.897660e-01 -5.461050e-01 1.095240e-01 -Si 6.732370e+00 6.781380e+00 1.376430e+00 8.020190e-01 -4.621530e-01 -2.592580e-01 -Si 9.480610e+00 9.500190e+00 1.334200e+00 1.834820e-01 -2.991770e-01 1.387550e-01 -Si 4.042620e+00 1.336050e+00 4.088480e+00 9.874380e-02 5.170050e-01 -4.231350e-01 -Si 6.773890e+00 4.053910e+00 4.100590e+00 -1.377730e-01 2.741010e-01 5.306240e-02 -Si 9.485570e+00 6.818760e+00 4.108530e+00 2.308760e-01 -1.649790e-01 -6.739600e-01 -Si 6.786460e+00 1.324400e+00 6.778740e+00 -1.582610e-01 3.419650e-01 1.153800e-01 -Si 9.502040e+00 4.060290e+00 6.734100e+00 -1.068790e-01 1.813810e-01 3.466210e-01 -Si 9.504180e+00 1.363600e+00 9.464190e+00 -2.194770e-01 1.480530e-01 6.307210e-01 -Si 1.437260e+00 6.762390e+00 1.355380e+00 -8.934630e-01 1.947670e-01 3.446670e-02 -Si 4.126820e+00 9.497530e+00 1.380180e+00 -5.164220e-01 6.537660e-01 -2.611280e-01 -Si 1.369470e+00 4.067660e+00 4.043790e+00 -7.004400e-02 1.016340e-01 4.733630e-01 -Si 4.095210e+00 6.805110e+00 4.085960e+00 1.652670e-01 -3.112000e-01 1.605570e-01 -Si 6.788930e+00 9.537540e+00 4.018790e+00 6.359950e-02 -2.519260e-01 1.069120e+00 -Si 1.339150e+00 1.303800e+00 6.820180e+00 1.217680e-01 5.945240e-01 5.427960e-02 -Si 4.036430e+00 4.064870e+00 6.828300e+00 3.156280e-02 -3.492890e-01 -3.900850e-01 -Si 6.792350e+00 6.809170e+00 6.761730e+00 4.227470e-02 4.869720e-02 2.050870e-01 -Si 9.527050e+00 9.491580e+00 6.828430e+00 -2.050150e-01 3.159680e-01 -4.192230e-02 -Si 4.077800e+00 1.332410e+00 9.505330e+00 -2.183790e-01 2.237210e-01 3.434960e-01 -Si 6.805470e+00 4.060230e+00 9.457110e+00 3.095760e-02 2.244320e-01 -8.682760e-02 -Si 9.526640e+00 6.786160e+00 9.446980e+00 -3.150360e-01 -2.078240e-01 7.513300e-01 -Si 1.354410e+00 9.535500e+00 4.043450e+00 -2.769410e-02 -4.849740e-01 1.563240e-01 -Si 1.346120e+00 6.781310e+00 6.763370e+00 3.391770e-01 1.063390e-01 1.689680e-01 -Si 4.048420e+00 9.515900e+00 6.771810e+00 4.361830e-01 -3.830870e-01 2.359930e-01 -Si 1.357520e+00 4.072700e+00 9.521680e+00 -1.279080e-01 3.054080e-01 -5.632100e-01 -Si 4.090070e+00 6.798450e+00 9.501150e+00 -1.703650e-02 1.428160e-01 -1.782780e-01 -Si 6.762760e+00 9.514950e+00 9.553500e+00 2.444990e-01 -4.731410e-01 -3.292110e-01 -Si 1.360360e+00 9.482230e+00 9.556840e+00 3.203250e-01 1.015030e-01 -3.554780e-01 -Si 5.466120e+00 5.507870e-02 4.010030e-02 -2.078280e-01 -3.876520e-01 3.463530e-02 -Si 8.184890e+00 2.784200e+00 8.830450e-03 3.817620e-02 -6.977330e-01 -2.573000e-01 -Si 8.148190e+00 1.208400e-02 2.709900e+00 3.029350e-01 -2.922190e-02 -2.228960e-01 -Si -1.775010e-02 -1.226130e-02 -1.440970e-02 -2.015210e-01 3.314470e-01 7.431540e-02 -Si 2.686650e+00 2.706750e+00 -2.756000e-02 3.067630e-01 -3.988670e-02 5.049850e-01 -Si 5.447060e+00 5.409960e+00 -6.552690e-02 -1.219630e-01 2.592490e-01 5.864050e-01 -Si 8.141160e+00 8.090690e+00 -8.016490e-03 -1.741580e-01 4.496010e-01 4.630800e-02 -Si 2.697270e+00 8.818620e-03 2.673100e+00 1.464930e-01 1.178970e-01 1.950370e-01 -Si 5.430270e+00 2.732940e+00 2.721860e+00 -4.120590e-01 -2.026450e-01 2.584620e-02 -Si 8.127910e+00 5.415520e+00 2.755990e+00 -1.003540e-01 5.847610e-01 -1.512550e-01 -Si 5.411000e+00 -1.054410e-03 5.423940e+00 2.004200e-01 -1.737790e-01 -1.958920e-01 -Si 8.149140e+00 2.689300e+00 5.394560e+00 -1.681910e-01 -1.903810e-01 5.523480e-01 -Si 8.113080e+00 -3.259480e-02 8.175230e+00 4.053010e-01 2.606030e-01 -2.998580e-01 -Si -7.058390e-03 5.434760e+00 1.232570e-03 4.968130e-01 1.964360e-01 7.550360e-02 -Si 2.753470e+00 8.155210e+00 4.046790e-02 2.036090e-01 -1.819340e-01 -3.992390e-01 -Si -3.782400e-02 2.720520e+00 2.756310e+00 4.196380e-01 -1.118170e-01 -3.533710e-01 -Si 2.772190e+00 5.435680e+00 2.721620e+00 -2.544820e-01 -1.797950e-01 -1.601920e-02 -Si 5.434350e+00 8.164990e+00 2.726600e+00 5.520350e-02 -2.797500e-01 6.457020e-02 -Si -2.604380e-03 -6.236630e-04 5.448090e+00 -9.150380e-03 -4.620850e-01 -4.845110e-02 -Si 2.666290e+00 2.684040e+00 5.456720e+00 3.577260e-01 2.159180e-01 -7.869250e-02 -Si 5.414710e+00 5.412590e+00 5.494810e+00 4.895800e-02 1.284810e-01 -7.847290e-01 -Si 8.158940e+00 8.194550e+00 5.452860e+00 -3.970260e-01 -3.734940e-02 -4.954850e-01 -Si 2.726600e+00 -2.585640e-02 8.175210e+00 -3.914120e-01 -1.369040e-01 8.828750e-03 -Si 5.391070e+00 2.682850e+00 8.147200e+00 6.730630e-01 1.083790e-01 -1.921050e-01 -Si 8.153770e+00 5.463500e+00 8.090410e+00 3.715380e-02 -6.401900e-01 7.190960e-02 -Si 1.841830e-02 8.131750e+00 2.681690e+00 -1.830920e-01 8.862180e-02 2.794120e-01 -Si -1.347790e-02 5.424620e+00 5.403230e+00 3.001080e-01 4.468820e-02 -3.270360e-03 -Si 2.724380e+00 8.152320e+00 5.403130e+00 -4.945180e-01 1.401570e-01 1.164800e-01 -Si -2.166930e-03 2.738620e+00 8.131550e+00 6.519470e-02 -3.085260e-01 -6.108350e-02 -Si 2.729900e+00 5.447280e+00 8.151770e+00 -5.968910e-01 -4.632280e-02 1.885060e-01 -Si 5.447260e+00 8.147420e+00 8.122310e+00 -3.659100e-01 3.999670e-01 3.104840e-01 -Si 2.575700e-02 8.139360e+00 8.169510e+00 1.481800e-01 5.197400e-02 -3.703020e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967999e+02 stress="-3.207828e+02 -4.388740e+02 -4.687147e+02 3.987861e+02 -1.388264e+02 -4.250119e+02" pbc="T T T" -Si 6.852230e+00 1.414750e+00 1.384040e+00 -6.380430e-01 -1.080090e-01 -2.644450e-01 -Si 9.531760e+00 4.101840e+00 1.414690e+00 -6.103130e-01 1.740840e-01 -5.776350e-01 -Si 9.514130e+00 1.324790e+00 4.078080e+00 -3.437260e-01 4.403860e-01 1.278070e-01 -Si 1.303130e+00 1.393270e+00 1.359850e+00 2.412340e-01 -4.222800e-01 -2.325820e-01 -Si 4.061020e+00 4.093400e+00 1.314540e+00 3.138880e-01 -6.108240e-01 4.021700e-02 -Si 6.746160e+00 6.791490e+00 1.375760e+00 6.385020e-01 -7.540580e-01 -4.749490e-01 -Si 9.480250e+00 9.506410e+00 1.322580e+00 3.895130e-01 -2.799160e-01 5.019390e-01 -Si 4.037410e+00 1.338340e+00 4.097360e+00 2.080090e-01 4.636860e-01 -5.875630e-01 -Si 6.783670e+00 4.057620e+00 4.106340e+00 -2.973360e-01 1.669830e-01 -5.221030e-02 -Si 9.481320e+00 6.825240e+00 4.105010e+00 3.340680e-01 -4.006950e-01 -5.876850e-01 -Si 6.766230e+00 1.324900e+00 6.771190e+00 3.055700e-01 3.425740e-01 3.654170e-01 -Si 9.502450e+00 4.054770e+00 6.721780e+00 -9.080620e-03 1.501820e-01 7.714130e-01 -Si 9.517800e+00 1.376450e+00 9.469470e+00 -7.621300e-01 2.797270e-03 6.293070e-01 -Si 1.439550e+00 6.768910e+00 1.364490e+00 -7.290760e-01 -3.567990e-02 -3.235690e-01 -Si 4.121530e+00 9.507230e+00 1.389500e+00 -1.480950e-01 2.603560e-01 -5.303350e-01 -Si 1.374360e+00 4.058400e+00 4.037360e+00 -2.778870e-01 4.077850e-01 3.332820e-01 -Si 4.090970e+00 6.796870e+00 4.085510e+00 2.433230e-01 -6.061160e-02 8.259370e-02 -Si 6.778020e+00 9.550310e+00 4.011390e+00 2.869150e-01 -5.586720e-01 1.184830e+00 -Si 1.333340e+00 1.286800e+00 6.822540e+00 1.381800e-01 1.003570e+00 -1.591670e-01 -Si 4.038530e+00 4.066050e+00 6.830030e+00 1.571800e-01 -2.327770e-01 -6.460710e-01 -Si 6.789410e+00 6.810320e+00 6.757770e+00 2.395190e-01 -1.426530e-01 3.357000e-01 -Si 9.521260e+00 9.477580e+00 6.815430e+00 -1.431500e-01 3.951610e-01 2.132730e-01 -Si 4.076040e+00 1.319890e+00 9.517320e+00 -2.388750e-01 6.997350e-01 1.468020e-01 -Si 6.808890e+00 4.057130e+00 9.462270e+00 -1.801500e-01 4.605370e-01 -1.524110e-01 -Si 9.528460e+00 6.788200e+00 9.440980e+00 -2.401040e-01 -2.390540e-01 9.787230e-01 -Si 1.343150e+00 9.547740e+00 4.050430e+00 1.810160e-01 -7.213970e-01 1.833970e-01 -Si 1.352480e+00 6.782420e+00 6.774170e+00 2.286380e-01 -1.497400e-01 7.856640e-02 -Si 4.036550e+00 9.513710e+00 6.777250e+00 6.636190e-01 -2.610740e-01 3.128300e-01 -Si 1.356340e+00 4.069690e+00 9.522860e+00 -2.163400e-01 2.694360e-01 -8.777130e-01 -Si 4.092600e+00 6.812140e+00 9.506280e+00 -5.713690e-03 -2.397350e-01 -4.240980e-01 -Si 6.758180e+00 9.518080e+00 9.553800e+00 3.905690e-01 -6.208350e-01 -4.458120e-01 -Si 1.365570e+00 9.460920e+00 9.569070e+00 2.962580e-01 4.799190e-01 -5.981820e-01 -Si 5.465310e+00 4.875730e-02 2.795640e-02 -1.306260e-01 -2.811160e-01 4.565790e-01 -Si 8.157790e+00 2.797920e+00 1.641270e-02 7.049770e-01 -8.920230e-01 -3.149260e-01 -Si 8.152720e+00 1.758110e-02 2.723070e+00 3.061690e-01 -9.058720e-02 -5.368100e-01 -Si -1.387850e-02 -9.995100e-03 -2.543570e-02 -3.845500e-02 3.476670e-01 3.339520e-01 -Si 2.668090e+00 2.717870e+00 -3.556050e-02 6.632200e-01 -2.629430e-01 6.476960e-01 -Si 5.432250e+00 5.408850e+00 -6.389710e-02 1.925760e-01 3.804980e-01 6.375670e-01 -Si 8.148530e+00 8.105690e+00 -2.177570e-03 -2.486750e-01 2.730230e-01 -2.063200e-01 -Si 2.709750e+00 -4.268000e-03 2.668940e+00 -1.356570e-01 4.810260e-01 4.805620e-01 -Si 5.426660e+00 2.730370e+00 2.716450e+00 -3.486060e-01 -1.331940e-01 1.709290e-01 -Si 8.122960e+00 5.412770e+00 2.750430e+00 5.954280e-02 7.142180e-01 -6.629020e-03 -Si 5.421050e+00 8.234020e-04 5.424860e+00 -2.736360e-01 -2.550740e-01 -1.925980e-01 -Si 8.155270e+00 2.689710e+00 5.410230e+00 -3.360190e-01 -3.036880e-01 1.933990e-01 -Si 8.115980e+00 -3.748600e-02 8.171240e+00 3.685720e-01 4.493900e-01 -2.897580e-01 -Si -1.128520e-03 5.423060e+00 -5.463480e-03 3.898320e-01 4.740980e-01 2.872100e-01 -Si 2.768490e+00 8.153740e+00 3.220250e-02 2.272940e-02 -1.331590e-01 2.018470e-02 -Si -5.221970e-02 2.727870e+00 2.744900e+00 7.616930e-01 -2.838800e-01 -1.630440e-01 -Si 2.782270e+00 5.435730e+00 2.715370e+00 -5.110110e-01 -2.225620e-01 1.191050e-01 -Si 5.449970e+00 8.146200e+00 2.719460e+00 -3.089490e-01 9.617210e-02 2.054280e-01 -Si -2.443380e-02 6.232290e-03 5.448970e+00 2.071120e-01 -6.138220e-01 -8.301210e-02 -Si 2.658470e+00 2.702180e+00 5.443140e+00 4.077540e-01 -2.250160e-01 3.399300e-01 -Si 5.420110e+00 5.432770e+00 5.479590e+00 -5.365480e-02 -2.755980e-01 -4.925290e-01 -Si 8.147210e+00 8.189480e+00 5.453700e+00 -4.096050e-01 1.168900e-01 -7.166510e-01 -Si 2.715990e+00 -8.616180e-03 8.186990e+00 -2.941750e-01 -6.860790e-01 -1.215580e-02 -Si 5.397930e+00 2.689260e+00 8.148980e+00 4.309270e-01 -9.290070e-02 -8.959970e-02 -Si 8.165720e+00 5.456480e+00 8.098600e+00 -1.772540e-01 -5.645400e-01 -1.899010e-01 -Si 3.349870e-02 8.124040e+00 2.680760e+00 -5.408680e-01 4.246690e-01 2.873830e-01 -Si -1.076770e-02 5.413770e+00 5.412470e+00 3.423670e-01 2.844380e-01 -2.763010e-01 -Si 2.719470e+00 8.143490e+00 5.419060e+00 -5.293650e-01 3.368150e-01 -2.111210e-01 -Si -6.317120e-03 2.720880e+00 8.129230e+00 2.163730e-01 4.096230e-02 -1.255460e-01 -Si 2.734400e+00 5.439660e+00 8.146670e+00 -5.800460e-01 1.330960e-01 4.480650e-01 -Si 5.455870e+00 8.134180e+00 8.118300e+00 -5.469140e-01 7.223170e-01 3.703860e-01 -Si 3.618300e-02 8.131350e+00 8.171430e+00 -2.631180e-02 1.617150e-01 -4.431380e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965984e+02 stress="-5.123355e+02 -6.676563e+02 -6.606097e+02 7.283992e+02 -9.773235e+02 -1.433078e+03" pbc="T T T" -Si 6.858680e+00 1.416700e+00 1.382210e+00 -8.856000e-01 -2.882230e-01 -2.160510e-01 -Si 9.525430e+00 4.103300e+00 1.419990e+00 -6.132090e-01 2.237950e-01 -8.215810e-01 -Si 9.515090e+00 1.331640e+00 4.072010e+00 -4.132760e-01 4.896870e-01 2.776030e-01 -Si 1.318490e+00 1.397170e+00 1.363350e+00 -1.786370e-02 -5.304750e-01 -2.980680e-01 -Si 4.051150e+00 4.087880e+00 1.313090e+00 3.932660e-01 -5.471650e-01 2.633520e-02 -Si 6.765360e+00 6.795280e+00 1.371090e+00 3.658390e-01 -8.327490e-01 -5.797270e-01 -Si 9.483190e+00 9.510260e+00 1.315190e+00 5.291510e-01 -2.111340e-01 7.471690e-01 -Si 4.033960e+00 1.344540e+00 4.101280e+00 2.766120e-01 3.242350e-01 -6.252260e-01 -Si 6.790930e+00 4.062750e+00 4.111620e+00 -3.963810e-01 2.560170e-02 -1.895340e-01 -Si 9.479910e+00 6.828360e+00 4.096510e+00 3.814450e-01 -5.367530e-01 -4.020390e-01 -Si 6.748570e+00 1.328270e+00 6.766710e+00 6.964430e-01 2.386830e-01 5.363310e-01 -Si 9.502800e+00 4.050520e+00 6.715970e+00 1.121410e-01 8.151150e-02 1.019290e+00 -Si 9.525030e+00 1.389320e+00 9.480050e+00 -1.085900e+00 -1.704070e-01 4.838340e-01 -Si 1.435650e+00 6.775170e+00 1.370900e+00 -4.675300e-01 -1.961930e-01 -5.647050e-01 -Si 4.114950e+00 9.519140e+00 1.394390e+00 1.949310e-01 -1.614970e-01 -6.444140e-01 -Si 1.376920e+00 4.052570e+00 4.033790e+00 -4.056110e-01 6.032500e-01 1.859170e-01 -Si 4.088720e+00 6.788110e+00 4.085760e+00 2.041980e-01 2.002770e-01 -1.600660e-02 -Si 6.769520e+00 9.558390e+00 4.013980e+00 4.401070e-01 -7.282440e-01 1.036520e+00 -Si 1.328720e+00 1.278250e+00 6.823550e+00 1.537730e-01 1.182910e+00 -3.597270e-01 -Si 4.041960e+00 4.065270e+00 6.826310e+00 2.648790e-01 -5.474810e-02 -7.576930e-01 -Si 6.788450e+00 6.810280e+00 6.756650e+00 3.404850e-01 -2.911990e-01 3.997080e-01 -Si 9.514230e+00 9.466910e+00 6.804200e+00 -8.945750e-02 3.952970e-01 3.736270e-01 -Si 4.072270e+00 1.313260e+00 9.530550e+00 -1.943370e-01 1.000350e+00 -7.742670e-02 -Si 6.810800e+00 4.057910e+00 9.466180e+00 -3.434070e-01 5.850790e-01 -1.308630e-01 -Si 9.528230e+00 6.788220e+00 9.443250e+00 -1.370020e-01 -2.221320e-01 1.025890e+00 -Si 1.333410e+00 9.553880e+00 4.058940e+00 3.426980e-01 -8.235430e-01 1.553050e-01 -Si 1.360770e+00 6.782270e+00 6.785620e+00 7.326040e-02 -3.487760e-01 -4.414400e-02 -Si 4.030260e+00 9.509310e+00 6.785300e+00 7.188050e-01 -8.930780e-02 3.035300e-01 -Si 1.353330e+00 4.068930e+00 9.516670e+00 -2.538040e-01 1.582010e-01 -9.575500e-01 -Si 4.095060e+00 6.823790e+00 9.507860e+00 -1.045330e-02 -5.771400e-01 -5.497820e-01 -Si 6.756920e+00 9.516000e+00 9.550310e+00 4.725480e-01 -5.899110e-01 -5.103330e-01 -Si 1.373270e+00 9.443660e+00 9.576240e+00 1.764470e-01 7.463470e-01 -7.203160e-01 -Si 5.463380e+00 4.004460e-02 1.960530e-02 -3.458190e-02 -1.427570e-01 6.996600e-01 -Si 8.136570e+00 2.804110e+00 2.131940e-02 1.123320e+00 -9.070630e-01 -3.317290e-01 -Si 8.159820e+00 2.229730e-02 2.731730e+00 2.114510e-01 -1.557530e-01 -7.149030e-01 -Si -1.033810e-02 -4.800930e-03 -3.364030e-02 1.237950e-01 2.826310e-01 5.285140e-01 -Si 2.655120e+00 2.726800e+00 -3.810110e-02 8.687840e-01 -3.965300e-01 6.472190e-01 -Si 5.419070e+00 5.410930e+00 -5.688110e-02 4.675070e-01 4.063130e-01 5.640620e-01 -Si 8.153810e+00 8.122990e+00 1.941250e-03 -2.521620e-01 4.886110e-02 -3.867810e-01 -Si 2.721090e+00 -1.330800e-02 2.668840e+00 -3.940190e-01 7.263540e-01 6.872010e-01 -Si 5.420120e+00 2.726690e+00 2.712470e+00 -1.890200e-01 -2.462510e-02 2.678050e-01 -Si 8.118520e+00 5.416040e+00 2.744800e+00 2.184790e-01 6.725190e-01 1.146500e-01 -Si 5.428800e+00 5.774660e-04 5.424160e+00 -6.816500e-01 -2.434270e-01 -1.215560e-01 -Si 8.158550e+00 2.687600e+00 5.427580e+00 -4.548030e-01 -2.896820e-01 -1.564060e-01 -Si 8.122000e+00 -3.855730e-02 8.164820e+00 2.650440e-01 5.822090e-01 -1.970190e-01 -Si 8.080100e-03 5.415350e+00 -9.747970e-03 1.863600e-01 6.274760e-01 4.222410e-01 -Si 2.783680e+00 8.151150e+00 2.405630e-02 -1.969660e-01 -6.777570e-02 3.651330e-01 -Si -6.017980e-02 2.732840e+00 2.732080e+00 9.557580e-01 -3.767230e-01 1.839830e-02 -Si 2.788010e+00 5.433890e+00 2.710110e+00 -6.965060e-01 -2.364950e-01 2.064040e-01 -Si 5.463020e+00 8.128210e+00 2.714040e+00 -5.670010e-01 4.283020e-01 2.742630e-01 -Si -4.449730e-02 7.921660e-03 5.449150e+00 4.054590e-01 -6.190420e-01 -1.068660e-01 -Si 2.654110e+00 2.718450e+00 5.432390e+00 4.096740e-01 -5.911270e-01 6.262520e-01 -Si 5.425080e+00 5.450630e+00 5.460200e+00 -1.286960e-01 -6.207490e-01 -1.030080e-01 -Si 8.132070e+00 8.185330e+00 5.448530e+00 -2.605660e-01 1.612300e-01 -7.578250e-01 -Si 2.702920e+00 2.893140e-03 8.198640e+00 -9.971530e-02 -1.011530e+00 -8.429230e-02 -Si 5.408440e+00 2.694930e+00 8.150000e+00 1.087210e-01 -2.281690e-01 2.545830e-02 -Si 8.176180e+00 5.444690e+00 8.105250e+00 -3.461550e-01 -3.701970e-01 -3.403800e-01 -Si 4.401610e-02 8.119910e+00 2.682270e+00 -7.840770e-01 6.540960e-01 2.544570e-01 -Si -5.177200e-03 5.405330e+00 5.419400e+00 3.009180e-01 4.903740e-01 -4.511700e-01 -Si 2.710130e+00 8.137480e+00 5.433240e+00 -3.979760e-01 4.312510e-01 -4.498380e-01 -Si -8.686490e-03 2.703480e+00 8.125890e+00 2.602140e-01 3.669580e-01 -1.199300e-01 -Si 2.734020e+00 5.433140e+00 8.145300e+00 -4.220100e-01 2.586600e-01 5.538360e-01 -Si 5.459880e+00 8.127010e+00 8.117420e+00 -5.950880e-01 8.587110e-01 3.734180e-01 -Si 4.636390e-02 8.124690e+00 8.169620e+00 -2.276840e-01 2.300690e-01 -4.131390e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965837e+02 stress="-5.245059e+02 -6.358608e+02 -6.670366e+02 8.409811e+02 -1.469878e+03 -1.959223e+03" pbc="T T T" -Si 6.857650e+00 1.416210e+00 1.378560e+00 -9.624990e-01 -4.130790e-01 -1.241870e-01 -Si 9.513950e+00 4.106640e+00 1.418360e+00 -4.514910e-01 2.109370e-01 -9.071790e-01 -Si 9.512570e+00 1.342600e+00 4.068280e+00 -3.739830e-01 4.094970e-01 3.494820e-01 -Si 1.333740e+00 1.396560e+00 1.364330e+00 -2.141140e-01 -5.558950e-01 -2.908080e-01 -Si 4.044620e+00 4.077750e+00 1.311920e+00 4.324710e-01 -3.597620e-01 7.803180e-02 -Si 6.787650e+00 6.792080e+00 1.361560e+00 3.249680e-02 -6.757240e-01 -5.240530e-01 -Si 9.490600e+00 9.512330e+00 1.314080e+00 5.590800e-01 -1.065100e-01 8.091130e-01 -Si 4.032850e+00 1.353500e+00 4.099920e+00 2.898690e-01 1.460650e-01 -5.295520e-01 -Si 6.794840e+00 4.068090e+00 4.115270e+00 -4.202120e-01 -1.143390e-01 -3.322930e-01 -Si 9.481730e+00 6.826970e+00 4.084610e+00 3.676970e-01 -5.293510e-01 -1.543470e-01 -Si 6.736770e+00 1.333630e+00 6.766760e+00 9.186680e-01 5.838850e-02 5.868290e-01 -Si 9.504110e+00 4.046970e+00 6.718730e+00 2.189000e-01 8.871840e-03 1.017580e+00 -Si 9.523160e+00 1.400710e+00 9.494700e+00 -1.096540e+00 -3.575790e-01 2.179460e-01 -Si 1.427750e+00 6.779830e+00 1.372590e+00 -1.852880e-01 -2.452700e-01 -6.226370e-01 -Si 4.109960e+00 9.529720e+00 1.393880e+00 4.197600e-01 -5.019050e-01 -5.616770e-01 -Si 1.376070e+00 4.051800e+00 4.031850e+00 -4.287990e-01 6.348300e-01 8.999770e-02 -Si 4.088160e+00 6.781040e+00 4.085870e+00 6.259130e-02 4.123840e-01 -1.040050e-01 -Si 6.764710e+00 9.560320e+00 4.025310e+00 4.800100e-01 -7.298390e-01 6.655220e-01 -Si 1.325420e+00 1.279660e+00 6.821530e+00 1.635590e-01 1.081010e+00 -4.743150e-01 -Si 4.047620e+00 4.064020e+00 6.816230e+00 3.100940e-01 1.212290e-01 -6.729740e-01 -Si 6.790330e+00 6.807810e+00 6.758890e+00 3.137960e-01 -3.502310e-01 3.768590e-01 -Si 9.506420e+00 9.459590e+00 6.796100e+00 -5.486550e-02 3.421410e-01 4.163310e-01 -Si 4.066870e+00 1.315020e+00 9.543130e+00 -9.836940e-02 1.038480e+00 -2.795200e-01 -Si 6.809820e+00 4.063610e+00 9.469020e+00 -4.169520e-01 5.613780e-01 -3.702090e-02 -Si 9.526830e+00 6.786370e+00 9.454190e+00 -3.381960e-02 -1.659770e-01 8.650500e-01 -Si 1.326550e+00 9.553050e+00 4.068750e+00 4.203050e-01 -7.703440e-01 7.203820e-02 -Si 1.369680e+00 6.779210e+00 6.796680e+00 -9.396600e-02 -4.356850e-01 -1.852920e-01 -Si 4.030020e+00 9.504140e+00 6.795900e+00 5.939170e-01 8.241820e-02 1.998520e-01 -Si 1.348200e+00 4.069510e+00 9.502450e+00 -2.184990e-01 1.701720e-02 -7.655370e-01 -Si 4.097430e+00 6.830590e+00 9.504840e+00 -2.821470e-02 -7.876300e-01 -5.079470e-01 -Si 6.759650e+00 9.508990e+00 9.542490e+00 4.748110e-01 -3.714140e-01 -4.974950e-01 -Si 1.382420e+00 9.432690e+00 9.577340e+00 -1.885650e-02 8.573780e-01 -6.896300e-01 -Si 5.461150e+00 3.010800e-02 1.708500e-02 5.254380e-02 -1.347530e-03 6.950490e-01 -Si 8.124750e+00 2.802620e+00 2.340480e-02 1.194960e+00 -7.554560e-01 -3.098310e-01 -Si 8.168660e+00 2.568640e-02 2.734360e+00 2.822340e-02 -2.064100e-01 -7.258160e-01 -Si -5.779830e-03 2.772540e-03 -3.738500e-02 2.234260e-01 1.503210e-01 6.126890e-01 -Si 2.649480e+00 2.732390e+00 -3.518290e-02 8.795540e-01 -4.239380e-01 5.075450e-01 -Si 5.409830e+00 5.416440e+00 -4.510710e-02 6.401800e-01 3.274390e-01 3.706860e-01 -Si 8.156990e+00 8.140710e+00 2.821890e-03 -1.770940e-01 -1.868940e-01 -4.506810e-01 -Si 2.729100e+00 -1.624160e-02 2.674550e+00 -5.690010e-01 7.879130e-01 7.533000e-01 -Si 5.412010e+00 2.722800e+00 2.710740e+00 2.870720e-02 9.455730e-02 2.970260e-01 -Si 8.115930e+00 5.424970e+00 2.740110e+00 3.383910e-01 4.708080e-01 1.797350e-01 -Si 5.430810e+00 -1.698680e-03 5.422460e+00 -9.155340e-01 -1.476890e-01 -1.228790e-03 -Si 8.157970e+00 2.683100e+00 5.443640e+00 -5.012310e-01 -1.419000e-01 -4.196040e-01 -Si 8.130270e+00 -3.470610e-02 8.156750e+00 1.148500e-01 6.067880e-01 -3.966710e-02 -Si 1.885400e-02 5.412910e+00 -1.048780e-02 -6.603040e-02 6.242390e-01 4.435490e-01 -Si 2.797180e+00 8.147960e+00 1.892300e-02 -4.066140e-01 -1.421860e-02 5.392730e-01 -Si -6.006880e-02 2.734650e+00 2.719380e+00 9.580970e-01 -3.643950e-01 1.477350e-01 -Si 2.787850e+00 5.430050e+00 2.706570e+00 -7.659520e-01 -2.069780e-01 2.219050e-01 -Si 5.471310e+00 8.113820e+00 2.710900e+00 -6.579920e-01 6.586740e-01 2.477320e-01 -Si -6.110630e-02 4.395230e-03 5.448420e+00 5.647340e-01 -4.836240e-01 -1.159400e-01 -Si 2.653250e+00 2.729760e+00 5.426860e+00 3.794290e-01 -7.944820e-01 7.026680e-01 -Si 5.428970e+00 5.463250e+00 5.439930e+00 -1.542470e-01 -8.334200e-01 2.904460e-01 -Si 8.114810e+00 8.182470e+00 5.436980e+00 3.790370e-02 7.660040e-02 -6.008400e-01 -Si 2.689040e+00 5.936770e-03 8.209520e+00 1.572370e-01 -1.028520e+00 -2.163270e-01 -Si 5.419880e+00 2.698710e+00 8.151210e+00 -2.155310e-01 -2.550590e-01 1.080500e-01 -Si 8.183720e+00 5.429780e+00 8.109080e+00 -4.310900e-01 -9.129690e-02 -3.360520e-01 -Si 4.792620e-02 8.121260e+00 2.685930e+00 -8.504580e-01 7.065220e-01 1.897910e-01 -Si 2.935390e-03 5.401040e+00 5.422570e+00 1.725120e-01 6.084420e-01 -4.868280e-01 -Si 2.697480e+00 8.135080e+00 5.443660e+00 -1.172970e-01 4.090550e-01 -5.458380e-01 -Si -8.908840e-03 2.689160e+00 8.121570e+00 1.824630e-01 5.941940e-01 -4.006950e-02 -Si 2.730090e+00 5.428770e+00 8.148550e+00 -1.641310e-01 2.905850e-01 4.648270e-01 -Si 5.458880e+00 8.127060e+00 8.119710e+00 -5.033780e-01 7.761690e-01 3.150920e-01 -Si 5.459640e-02 8.119960e+00 8.164340e+00 -4.191870e-01 2.418280e-01 -2.825460e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967596e+02 stress="-3.550973e+02 -3.498973e+02 -4.653427e+02 6.935274e+02 -1.440530e+03 -1.804659e+03" pbc="T T T" -Si 6.848490e+00 1.412240e+00 1.373870e+00 -8.450430e-01 -4.429370e-01 -3.307360e-03 -Si 9.498700e+00 4.111730e+00 1.409070e+00 -1.473030e-01 1.285840e-01 -8.004120e-01 -Si 9.506910e+00 1.357000e+00 4.067480e+00 -2.403310e-01 2.091380e-01 3.286160e-01 -Si 1.347220e+00 1.391250e+00 1.362870e+00 -3.169700e-01 -4.867730e-01 -2.114910e-01 -Si 4.041780e+00 4.064600e+00 1.311460e+00 4.366950e-01 -8.126990e-02 1.810170e-01 -Si 6.810220e+00 6.783220e+00 1.347640e+00 -3.024920e-01 -3.188040e-01 -3.072480e-01 -Si 9.502710e+00 9.513490e+00 1.319780e+00 4.577710e-01 1.341670e-02 6.728290e-01 -Si 4.034180e+00 1.363720e+00 4.094100e+00 2.449850e-01 -2.404920e-02 -3.254540e-01 -Si 6.795200e+00 4.072480e+00 4.116090e+00 -3.655940e-01 -2.151990e-01 -4.456650e-01 -Si 9.486670e+00 6.821140e+00 4.071390e+00 2.973850e-01 -3.748480e-01 1.036020e-01 -Si 6.732700e+00 1.339480e+00 6.771750e+00 9.203740e-01 -1.470050e-01 5.069440e-01 -Si 9.507250e+00 4.043510e+00 6.730050e+00 2.721920e-01 -3.214870e-02 7.612830e-01 -Si 9.512090e+00 1.409030e+00 9.511180e+00 -7.933210e-01 -5.272690e-01 -1.066450e-01 -Si 1.418210e+00 6.782470e+00 1.369080e+00 4.409940e-02 -1.798920e-01 -4.850410e-01 -Si 4.108450e+00 9.536110e+00 1.388670e+00 4.668590e-01 -6.802550e-01 -3.041310e-01 -Si 1.371610e+00 4.056360e+00 4.030740e+00 -3.458750e-01 4.956320e-01 7.573370e-02 -Si 4.088100e+00 6.777440e+00 4.085120e+00 -1.303120e-01 5.247750e-01 -1.606700e-01 -Si 6.763950e+00 9.556100e+00 4.042270e+00 4.015630e-01 -5.764640e-01 1.666560e-01 -Si 1.323510e+00 1.290170e+00 6.815530e+00 1.615390e-01 7.249960e-01 -4.551510e-01 -Si 4.055880e+00 4.063760e+00 6.800500e+00 2.649690e-01 2.344500e-01 -3.955780e-01 -Si 6.794820e+00 6.802400e+00 6.764320e+00 1.676440e-01 -3.015910e-01 2.713270e-01 -Si 9.498130e+00 9.455200e+00 6.791490e+00 -3.770300e-02 2.689890e-01 3.506950e-01 -Si 4.060650e+00 1.325510e+00 9.553350e+00 2.342910e-02 7.984990e-01 -4.221940e-01 -Si 6.805340e+00 4.074020e+00 9.471570e+00 -3.822260e-01 3.853590e-01 9.041090e-02 -Si 9.525120e+00 6.783100e+00 9.472420e+00 4.629610e-02 -8.666020e-02 5.165900e-01 -Si 1.323230e+00 9.545710e+00 4.079160e+00 4.033120e-01 -5.778170e-01 -4.780380e-02 -Si 1.377800e+00 6.772510e+00 6.806150e+00 -2.384940e-01 -3.841750e-01 -3.215430e-01 -Si 4.034770e+00 9.499650e+00 6.808160e+00 3.288450e-01 2.090100e-01 2.244610e-02 -Si 1.341240e+00 4.070250e+00 9.481830e+00 -1.066750e-01 -1.047200e-01 -3.365860e-01 -Si 4.099560e+00 6.830740e+00 9.497580e+00 -4.955610e-02 -8.224450e-01 -2.992600e-01 -Si 6.766410e+00 9.498890e+00 9.530460e+00 3.967560e-01 -1.013990e-02 -3.943510e-01 -Si 1.391390e+00 9.428980e+00 9.572620e+00 -2.471370e-01 8.134860e-01 -5.191660e-01 -Si 5.459350e+00 2.014040e-02 2.035780e-02 1.058480e-01 1.132620e-01 4.452320e-01 -Si 8.122940e+00 2.794740e+00 2.284910e-02 9.201700e-01 -4.884870e-01 -2.600080e-01 -Si 8.177710e+00 2.732250e-02 2.730880e+00 -2.072830e-01 -2.295100e-01 -5.760970e-01 -Si 6.281940e-04 1.160710e-02 -3.595820e-02 2.274150e-01 -2.377100e-02 5.705480e-01 -Si 2.651250e+00 2.734420e+00 -2.797810e-02 7.026930e-01 -3.540410e-01 2.667310e-01 -Si 5.405990e+00 5.424690e+00 -3.020470e-02 6.706340e-01 1.612190e-01 1.007580e-01 -Si 8.158690e+00 8.156840e+00 -7.449610e-05 -3.666920e-02 -3.901190e-01 -3.841800e-01 -Si 2.732310e+00 -1.255340e-02 2.686610e+00 -6.184710e-01 6.472030e-01 6.512200e-01 -Si 5.404140e+00 2.719710e+00 2.711510e+00 2.509820e-01 1.882240e-01 2.557300e-01 -Si 8.116190e+00 5.437860e+00 2.736920e+00 3.877360e-01 1.536410e-01 1.737240e-01 -Si 5.425140e+00 -5.206580e-03 5.420770e+00 -9.059590e-01 -8.476380e-04 1.389580e-01 -Si 8.153140e+00 2.677450e+00 5.456190e+00 -4.660910e-01 1.078720e-01 -5.536940e-01 -Si 8.139500e+00 -2.574000e-02 8.148360e+00 -5.257830e-02 4.971930e-01 1.421200e-01 -Si 2.907160e-02 5.415730e+00 -7.504080e-03 -3.031280e-01 4.723780e-01 3.451370e-01 -Si 2.807230e+00 8.144630e+00 1.827040e-02 -5.631410e-01 1.177140e-02 5.038670e-01 -Si -5.186760e-02 2.733400e+00 2.707900e+00 7.669610e-01 -2.482920e-01 2.031500e-01 -Si 2.781200e+00 5.424460e+00 2.704890e+00 -7.024670e-01 -1.275240e-01 1.661980e-01 -Si 5.474080e+00 8.104990e+00 2.709830e+00 -5.688130e-01 7.526120e-01 1.386470e-01 -Si -7.290650e-02 -3.212450e-03 5.446710e+00 6.655120e-01 -2.473070e-01 -1.108460e-01 -Si 2.655640e+00 2.734400e+00 5.427210e+00 3.325150e-01 -7.878610e-01 5.568740e-01 -Si 5.431570e+00 5.468850e+00 5.422090e+00 -1.255390e-01 -8.697710e-01 5.938920e-01 -Si 8.097930e+00 8.180200e+00 5.420400e+00 4.202700e-01 -1.087930e-01 -2.820070e-01 -Si 2.676520e+00 3.639670e-04 8.218510e+00 4.208880e-01 -7.433660e-01 -3.905900e-01 -Si 5.429520e+00 2.700390e+00 8.153300e+00 -4.660240e-01 -1.650790e-01 1.291770e-01 -Si 8.187630e+00 5.414110e+00 8.110140e+00 -4.170060e-01 2.180500e-01 -1.803970e-01 -Si 4.467270e-02 8.128540e+00 2.691220e+00 -7.210850e-01 5.612540e-01 1.062380e-01 -Si 1.248030e-02 5.401890e+00 5.421640e+00 -2.445640e-02 5.985740e-01 -3.821340e-01 -Si 2.683890e+00 8.136130e+00 5.449500e+00 2.471170e-01 2.870960e-01 -4.886450e-01 -Si -7.629760e-03 2.679830e+00 8.116940e+00 1.387590e-02 6.720310e-01 9.672870e-02 -Si 2.724770e+00 5.426830e+00 8.155670e+00 1.255390e-01 2.148990e-01 1.962450e-01 -Si 5.453640e+00 8.133640e+00 8.124660e+00 -2.987200e-01 4.994290e-01 2.002760e-01 -Si 5.926030e-02 8.117280e+00 8.156680e+00 -5.664050e-01 1.961870e-01 -7.930520e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969326e+02 stress="-1.723568e+02 -5.094400e+01 -2.215212e+02 3.171780e+02 -9.294589e+02 -9.671675e+02" pbc="T T T" -Si 6.832200e+00 1.404550e+00 1.369140e+00 -5.579930e-01 -3.663410e-01 1.164410e-01 -Si 9.482240e+00 4.117900e+00 1.393030e+00 2.417740e-01 -1.368550e-02 -5.169310e-01 -Si 9.499220e+00 1.373130e+00 4.069440e+00 -5.150040e-02 -6.477070e-02 2.231250e-01 -Si 1.358050e+00 1.381820e+00 1.359630e+00 -3.230490e-01 -3.271950e-01 -7.998160e-02 -Si 4.042670e+00 4.050770e+00 1.312560e+00 4.076690e-01 2.353850e-01 2.993980e-01 -Si 6.830230e+00 6.771700e+00 1.331170e+00 -5.814640e-01 1.499270e-01 2.084320e-02 -Si 9.518660e+00 9.514760e+00 1.331150e+00 2.331300e-01 1.206280e-01 3.779990e-01 -Si 4.037590e+00 1.373770e+00 4.085520e+00 1.512940e-01 -1.552380e-01 -5.954110e-02 -Si 6.792470e+00 4.075070e+00 4.113120e+00 -2.440690e-01 -2.481670e-01 -4.967710e-01 -Si 9.494130e+00 6.812170e+00 4.059020e+00 1.849050e-01 -1.158420e-01 3.180450e-01 -Si 6.736380e+00 1.344090e+00 6.781020e+00 7.069640e-01 -3.172390e-01 3.195190e-01 -Si 9.512680e+00 4.039820e+00 6.747760e+00 2.429500e-01 -1.362250e-02 3.134570e-01 -Si 9.494380e+00 1.412880e+00 9.526760e+00 -2.650440e-01 -6.374750e-01 -4.081060e-01 -Si 1.408980e+00 6.783620e+00 1.361510e+00 1.689200e-01 -3.594320e-02 -1.952190e-01 -Si 4.110820e+00 9.536800e+00 1.380930e+00 3.281250e-01 -6.621570e-01 5.393720e-02 -Si 1.364250e+00 4.065080e+00 4.030340e+00 -1.759900e-01 2.257180e-01 1.374420e-01 -Si 4.086930e+00 6.778260e+00 4.083010e+00 -3.039460e-01 5.083780e-01 -1.782850e-01 -Si 6.766570e+00 9.547010e+00 4.060650e+00 2.332530e-01 -3.126750e-01 -3.378700e-01 -Si 1.322980e+00 1.306800e+00 6.805730e+00 1.480210e-01 2.132520e-01 -2.972750e-01 -Si 4.066350e+00 4.065450e+00 6.781470e+00 1.295160e-01 2.476310e-01 1.287960e-02 -Si 6.800700e+00 6.794470e+00 6.772030e+00 -4.840620e-02 -1.620280e-01 1.096570e-01 -Si 9.489500e+00 9.453130e+00 6.789840e+00 -2.540330e-02 2.044460e-01 2.135530e-01 -Si 4.054620e+00 1.342690e+00 9.560010e+00 1.435530e-01 3.420840e-01 -4.885780e-01 -Si 6.797650e+00 4.087650e+00 9.474880e+00 -2.493530e-01 9.168110e-02 2.018890e-01 -Si 9.523780e+00 6.779090e+00 9.495010e+00 8.874850e-02 -2.835110e-03 4.970820e-02 -Si 1.323320e+00 9.533470e+00 4.089140e+00 3.090800e-01 -2.931420e-01 -1.732920e-01 -Si 1.383910e+00 6.762600e+00 6.812890e+00 -3.310340e-01 -2.023290e-01 -4.251740e-01 -Si 4.042300e+00 9.496900e+00 6.820590e+00 -1.724110e-03 2.600130e-01 -1.865890e-01 -Si 1.333410e+00 4.070140e+00 9.458410e+00 6.087500e-02 -1.708410e-01 2.313650e-01 -Si 4.101260e+00 6.823960e+00 9.487830e+00 -6.505170e-02 -6.777350e-01 2.433030e-02 -Si 6.776520e+00 9.488740e+00 9.515110e+00 2.544290e-01 3.990200e-01 -2.073670e-01 -Si 1.398250e+00 9.432170e+00 9.563500e+00 -4.537520e-01 6.457570e-01 -2.609180e-01 -Si 5.458420e+00 1.111240e-02 2.733170e-02 1.094610e-01 1.820020e-01 2.483860e-02 -Si 8.128850e+00 2.782680e+00 2.007100e-02 3.915870e-01 -1.819520e-01 -1.947280e-01 -Si 8.184990e+00 2.701050e-02 2.722530e+00 -4.384780e-01 -2.203560e-01 -3.054510e-01 -Si 8.922220e-03 2.023280e-02 -2.971230e-02 1.380190e-01 -2.042000e-01 4.153550e-01 -Si 2.658960e+00 2.733450e+00 -1.851080e-02 3.943960e-01 -2.162040e-01 -1.342410e-02 -Si 5.407800e+00 5.434290e+00 -1.444150e-02 5.559220e-01 -5.299500e-02 -1.755740e-01 -Si 8.160100e+00 8.169680e+00 -6.191510e-03 1.353540e-01 -5.145720e-01 -2.078970e-01 -Si 2.730310e+00 -3.429610e-03 2.704150e+00 -5.279340e-01 3.351230e-01 3.924850e-01 -Si 5.398400e+00 2.718190e+00 2.714440e+00 4.225880e-01 2.242730e-01 1.558330e-01 -Si 8.119720e+00 5.452040e+00 2.735170e+00 3.514350e-01 -2.103590e-01 1.047280e-01 -Si 5.411870e+00 -8.717900e-03 5.420250e+00 -6.449400e-01 1.514940e-01 2.647090e-01 -Si 8.144370e+00 2.672760e+00 5.464090e+00 -3.527800e-01 3.935230e-01 -5.557240e-01 -Si 8.148300e+00 -1.259050e-02 8.141170e+00 -2.023080e-01 2.670210e-01 2.980630e-01 -Si 3.674220e-02 5.422530e+00 -1.624690e-03 -4.619100e-01 2.176190e-01 1.511240e-01 -Si 2.812500e+00 8.141390e+00 2.181230e-02 -6.402960e-01 1.358710e-02 2.835870e-01 -Si -3.719070e-02 2.730080e+00 2.698110e+00 4.205630e-01 -6.075310e-02 1.884660e-01 -Si 2.768610e+00 5.417820e+00 2.704600e+00 -5.191750e-01 -4.234160e-03 6.440810e-02 -Si 5.472070e+00 8.102520e+00 2.709920e+00 -3.361580e-01 6.984100e-01 -1.035450e-02 -Si -7.904470e-02 -1.291720e-02 5.444050e+00 6.907270e-01 2.674160e-02 -9.356530e-02 -Si 2.660880e+00 2.732420e+00 5.432220e+00 2.752130e-01 -5.787890e-01 2.424110e-01 -Si 5.433130e+00 5.467100e+00 5.409240e+00 -5.907760e-02 -7.282590e-01 7.396270e-01 -Si 8.084650e+00 8.176970e+00 5.401450e+00 7.857980e-01 -3.307540e-01 1.217280e-01 -Si 2.667570e+00 -1.143860e-02 8.224140e+00 6.272930e-01 -2.429010e-01 -5.664330e-01 -Si 5.435260e+00 2.700710e+00 8.156460e+00 -5.896600e-01 1.111370e-02 8.511780e-02 -Si 8.188020e+00 5.400290e+00 8.109720e+00 -3.168950e-01 4.955340e-01 7.669300e-02 -Si 3.534600e-02 8.140530e+00 2.697420e+00 -4.246690e-01 2.547310e-01 1.774030e-02 -Si 2.179310e-02 5.407770e+00 5.417520e+00 -2.517660e-01 4.495180e-01 -1.742510e-01 -Si 2.672400e+00 8.139610e+00 5.451230e+00 5.973610e-01 1.076150e-01 -3.112240e-01 -Si -6.250130e-03 2.676160e+00 8.113160e+00 -1.804980e-01 5.864460e-01 2.557490e-01 -Si 2.720500e+00 5.426660e+00 8.164390e+00 3.714810e-01 5.052240e-02 -1.791140e-01 -Si 5.445870e+00 8.144420e+00 8.131300e+00 -3.512710e-02 1.064600e-01 4.599980e-02 -Si 5.911140e-02 8.116250e+00 8.148360e+00 -6.409520e-01 1.099380e-01 1.473830e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969168e+02 stress="-1.514777e+02 2.387379e+01 -1.444635e+02 -1.685100e+02 -1.523822e+02 3.154085e+02" pbc="T T T" -Si 6.811180e+00 1.393770e+00 1.365390e+00 -1.688460e-01 -2.021470e-01 1.982710e-01 -Si 9.467860e+00 4.123920e+00 1.372630e+00 6.255230e-01 -1.895570e-01 -1.238370e-01 -Si 9.491100e+00 1.388710e+00 4.073280e+00 1.401270e-01 -3.418270e-01 6.066830e-02 -Si 1.366160e+00 1.369630e+00 1.355710e+00 -2.538150e-01 -1.012990e-01 6.876870e-02 -Si 4.047030e+00 4.038950e+00 1.316210e+00 3.434710e-01 5.290390e-01 3.866600e-01 -Si 6.845320e+00 6.761470e+00 1.314890e+00 -7.595100e-01 6.100310e-01 3.796960e-01 -Si 9.536560e+00 9.517040e+00 1.345700e+00 -7.613310e-02 1.848790e-01 5.434590e-03 -Si 4.042270e+00 1.382510e+00 4.076430e+00 3.311390e-02 -2.365970e-01 2.091090e-01 -Si 6.787670e+00 4.075590e+00 4.105950e+00 -8.254500e-02 -2.030740e-01 -4.652930e-01 -Si 9.503170e+00 6.802220e+00 4.049330e+00 5.275680e-02 1.669680e-01 4.479830e-01 -Si 6.746020e+00 1.346030e+00 6.793000e+00 3.377360e-01 -3.957400e-01 7.254630e-02 -Si 9.520120e+00 4.036070e+00 6.768120e+00 1.217310e-01 7.472980e-02 -2.088600e-01 -Si 9.474440e+00 1.411310e+00 9.538910e+00 3.424810e-01 -6.551140e-01 -6.132520e-01 -Si 1.401120e+00 6.784470e+00 1.352310e+00 1.731310e-01 1.259470e-01 1.595460e-01 -Si 4.115900e+00 9.531930e+00 1.373640e+00 5.020970e-02 -4.670750e-01 4.063150e-01 -Si 1.355410e+00 4.075700e+00 4.031150e+00 4.063500e-02 -1.001010e-01 2.393050e-01 -Si 4.083210e+00 6.783350e+00 4.079400e+00 -3.909240e-01 3.645750e-01 -1.600460e-01 -Si 6.771170e+00 9.535270e+00 4.076220e+00 2.546150e-02 -4.318120e-03 -7.235580e-01 -Si 1.323720e+00 1.325250e+00 6.793440e+00 1.288220e-01 -3.119550e-01 -4.018470e-02 -Si 4.077890e+00 4.069190e+00 6.762580e+00 -6.513260e-02 1.580150e-01 4.466930e-01 -Si 6.806160e+00 6.785170e+00 6.780680e+00 -2.590690e-01 2.256670e-02 -6.893130e-02 -Si 9.480670e+00 9.452830e+00 6.790010e+00 7.654940e-04 1.648840e-01 5.595010e-02 -Si 4.049810e+00 1.362750e+00 9.562510e+00 2.386130e-01 -2.059010e-01 -4.861600e-01 -Si 6.787860e+00 4.102040e+00 9.479880e+00 -5.603970e-02 -2.498610e-01 2.548720e-01 -Si 9.523170e+00 6.775050e+00 9.518010e+00 9.050990e-02 6.967730e-02 -4.326190e-01 -Si 1.326040e+00 9.518740e+00 4.097660e+00 1.758990e-01 1.679610e-02 -2.715280e-01 -Si 1.387230e+00 6.751020e+00 6.816010e+00 -3.564360e-01 6.871890e-02 -4.703660e-01 -Si 4.049840e+00 9.496320e+00 6.831430e+00 -3.064330e-01 2.269060e-01 -3.775060e-01 -Si 1.326110e+00 4.068600e+00 9.436990e+00 2.436510e-01 -1.677110e-01 8.024310e-01 -Si 4.102410e+00 6.811460e+00 9.478310e+00 -7.110450e-02 -3.981920e-01 3.722810e-01 -Si 6.788800e+00 9.481960e+00 9.498010e+00 7.920030e-02 7.346180e-01 3.613050e-02 -Si 1.401270e+00 9.440840e+00 9.552150e+00 -5.865570e-01 4.011890e-01 1.087460e-02 -Si 5.458400e+00 3.612760e-03 3.448790e-02 5.883120e-02 2.022990e-01 -4.383250e-01 -Si 8.138060e+00 2.769030e+00 1.562700e-02 -2.287140e-01 8.337400e-02 -1.196700e-01 -Si 8.188540e+00 2.482890e-02 2.711600e+00 -6.029060e-01 -1.790030e-01 2.009820e-02 -Si 1.835580e-02 2.712850e-02 -1.995290e-02 -1.545840e-02 -3.513310e-01 1.850630e-01 -Si 2.670030e+00 2.730650e+00 -9.135430e-03 4.623310e-02 -5.357200e-02 -2.609690e-01 -Si 5.414310e+00 5.443440e+00 -1.396990e-04 3.350710e-01 -2.640420e-01 -3.877580e-01 -Si 8.162670e+00 8.178190e+00 -1.405170e-02 2.910710e-01 -5.276190e-01 2.727790e-02 -Si 2.723870e+00 8.502560e-03 2.724980e+00 -3.172860e-01 -7.394280e-02 2.970160e-02 -Si 5.396210e+00 2.718550e+00 2.718680e+00 5.016470e-01 1.871430e-01 2.154560e-02 -Si 8.126220e+00 5.464430e+00 2.734290e+00 2.415840e-01 -5.385020e-01 -2.969910e-03 -Si 5.393190e+00 -1.095660e-02 5.421980e+00 -1.948440e-01 2.642030e-01 3.405930e-01 -Si 8.132620e+00 2.671410e+00 5.467280e+00 -1.755810e-01 6.286870e-01 -4.552280e-01 -Si 8.155400e+00 2.801400e-03 8.136500e+00 -3.007000e-01 -3.412870e-02 3.835510e-01 -Si 4.053020e-02 5.431180e+00 5.517240e-03 -5.034740e-01 -6.772990e-02 -9.215670e-02 -Si 2.812330e+00 8.138250e+00 2.771300e-02 -6.329020e-01 9.139210e-03 -4.356840e-02 -Si -1.896080e-02 2.726240e+00 2.689910e+00 -8.115770e-03 1.406050e-01 1.310520e-01 -Si 2.751620e+00 5.411150e+00 2.704860e+00 -2.541410e-01 1.436630e-01 -4.282420e-02 -Si 5.467220e+00 8.105950e+00 2.709930e+00 -3.951150e-02 5.146660e-01 -1.449700e-01 -Si -7.931070e-02 -2.241500e-02 5.440590e+00 6.320090e-01 2.695740e-01 -6.475200e-02 -Si 2.668470e+00 2.725560e+00 5.439270e+00 2.053990e-01 -2.304360e-01 -1.377090e-01 -Si 5.434180e+00 5.459190e+00 5.402610e+00 1.164790e-02 -4.489940e-01 7.043250e-01 -Si 8.078020e+00 8.170920e+00 5.383540e+00 1.029660e+00 -5.097980e-01 5.169470e-01 -Si 2.663930e+00 -2.527490e-02 8.224950e+00 7.222910e-01 3.309240e-01 -6.916940e-01 -Si 5.436030e+00 2.701140e+00 8.160320e+00 -5.674810e-01 2.101550e-01 -4.096160e-03 -Si 8.185730e+00 5.390660e+00 8.109970e+00 -1.685900e-01 6.843950e-01 3.523800e-01 -Si 2.244090e-02 8.154640e+00 2.703770e+00 -3.245980e-02 -1.281080e-01 -6.122330e-02 -Si 2.895880e-02 5.417440e+00 5.411920e+00 -4.576840e-01 1.897710e-01 7.380160e-02 -Si 2.665970e+00 8.144000e+00 5.450330e+00 8.338470e-01 -7.686600e-02 -7.718930e-02 -Si -6.385440e-03 2.677430e+00 8.111570e+00 -3.260030e-01 3.664400e-01 3.927010e-01 -Si 2.719350e+00 5.426900e+00 8.171570e+00 5.107870e-01 -1.519880e-01 -5.488170e-01 -Si 5.437800e+00 8.156110e+00 8.138340e+00 2.189950e-01 -2.918770e-01 -1.153200e-01 -Si 5.352270e-02 8.116150e+00 8.141270e+00 -6.245170e-01 1.382800e-02 3.388120e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967306e+02 stress="-3.036749e+02 -1.404837e+02 -2.877996e+02 -5.987342e+02 6.201027e+02 1.610820e+03" pbc="T T T" -Si 6.788730e+00 1.381290e+00 1.363290e+00 2.332650e-01 5.452550e-03 2.136140e-01 -Si 9.458770e+00 4.128310e+00 1.351180e+00 9.004910e-01 -3.633480e-01 2.786220e-01 -Si 9.484140e+00 1.401400e+00 4.077620e+00 2.851320e-01 -5.528470e-01 -1.190660e-01 -Si 1.372110e+00 1.356590e+00 1.352370e+00 -1.491410e-01 1.481180e-01 1.947770e-01 -Si 4.054320e+00 4.031620e+00 1.323130e+00 2.417850e-01 7.417180e-01 4.012980e-01 -Si 6.853980e+00 6.756380e+00 1.301840e+00 -8.109050e-01 9.401800e-01 6.857780e-01 -Si 9.553790e+00 9.520850e+00 1.360320e+00 -4.072460e-01 1.850090e-01 -3.470860e-01 -Si 4.047250e+00 1.389260e+00 4.069100e+00 -7.331550e-02 -2.738400e-01 4.191730e-01 -Si 6.782170e+00 4.074410e+00 4.094840e+00 8.240640e-02 -9.262440e-02 -3.504250e-01 -Si 9.512660e+00 6.793650e+00 4.043410e+00 -7.412610e-02 3.814220e-01 4.761000e-01 -Si 6.758520e+00 1.344680e+00 6.805590e+00 -9.064860e-02 -3.433200e-01 -1.744720e-01 -Si 9.528560e+00 4.032990e+00 6.786730e+00 -7.744330e-02 2.178770e-01 -6.631310e-01 -Si 9.457390e+00 1.404190e+00 9.545880e+00 8.682530e-01 -5.711470e-01 -6.796530e-01 -Si 1.394670e+00 6.786370e+00 1.344450e+00 8.062670e-02 2.420770e-01 4.703330e-01 -Si 4.121380e+00 9.523120e+00 1.369760e+00 -2.790760e-01 -1.626610e-01 6.404000e-01 -Si 1.346910e+00 4.085490e+00 4.034000e+00 2.466420e-01 -3.938370e-01 3.296740e-01 -Si 4.076240e+00 6.791500e+00 4.074430e+00 -3.470040e-01 1.262950e-01 -1.155700e-01 -Si 6.775990e+00 9.523460e+00 4.085730e+00 -1.640820e-01 2.714990e-01 -8.926630e-01 -Si 1.325560e+00 1.341110e+00 6.780830e+00 1.086840e-01 -7.092180e-01 2.449400e-01 -Si 4.088870e+00 4.074230e+00 6.747450e+00 -2.660190e-01 -6.018810e-03 7.854330e-01 -Si 6.809460e+00 6.776070e+00 6.788750e+00 -3.921410e-01 1.939640e-01 -2.247100e-01 -Si 9.471870e+00 9.453970e+00 6.790690e+00 5.896250e-02 1.531740e-01 -7.428150e-02 -Si 4.047020e+00 1.381080e+00 9.560880e+00 2.930420e-01 -6.959470e-01 -4.393600e-01 -Si 6.777590e+00 4.114300e+00 9.487010e+00 1.449380e-01 -5.537900e-01 2.273050e-01 -Si 9.523320e+00 6.771600e+00 9.537360e+00 6.056720e-02 1.221190e-01 -8.214170e-01 -Si 1.330270e+00 9.504110e+00 4.103890e+00 4.984750e-02 2.809670e-01 -3.174820e-01 -Si 1.387530e+00 6.740050e+00 6.815150e+00 -3.194790e-01 3.639860e-01 -4.402940e-01 -Si 4.054820e+00 9.497640e+00 6.839080e+00 -4.987310e-01 1.259860e-01 -5.081010e-01 -Si 1.320890e+00 4.065670e+00 9.422360e+00 3.962450e-01 -1.022770e-01 1.235440e+00 -Si 4.102960e+00 6.795570e+00 9.471930e+00 -7.114130e-02 -6.292990e-02 6.446440e-01 -Si 6.801760e+00 9.481370e+00 9.481240e+00 -9.155510e-02 8.886450e-01 2.945830e-01 -Si 1.399330e+00 9.452950e+00 9.540850e+00 -6.101540e-01 1.337270e-01 2.205160e-01 -Si 5.458840e+00 -2.175840e-03 3.795330e-02 -3.889660e-02 1.856570e-01 -7.988200e-01 -Si 8.145370e+00 2.756030e+00 1.016300e-02 -7.518660e-01 2.463920e-01 -3.399860e-02 -Si 8.187000e+00 2.113140e-02 2.700830e+00 -6.529460e-01 -1.074590e-01 3.224230e-01 -Si 2.764140e-02 3.105470e-02 -8.617960e-03 -1.901540e-01 -4.318220e-01 -6.450240e-02 -Si 2.681550e+00 2.727360e+00 -1.931090e-03 -2.390570e-01 8.605910e-02 -4.105780e-01 -Si 5.423670e+00 5.450360e+00 1.091040e-02 7.718600e-02 -4.216850e-01 -4.907500e-01 -Si 8.167680e+00 8.182240e+00 -2.168390e-02 3.808860e-01 -4.274600e-01 2.537070e-01 -Si 2.714750e+00 1.980420e-02 2.746050e+00 -3.902680e-02 -4.764020e-01 -3.521870e-01 -Si 5.398260e+00 2.720470e+00 2.723100e+00 4.704770e-01 8.569450e-02 -1.138120e-01 -Si 8.134760e+00 5.472280e+00 2.733380e+00 9.634300e-02 -7.516400e-01 -1.245540e-01 -Si 5.372900e+00 -1.097880e-02 5.426570e+00 3.279800e-01 3.036420e-01 3.380150e-01 -Si 8.119380e+00 2.675370e+00 5.466600e+00 4.020910e-02 7.331190e-01 -3.017250e-01 -Si 8.159970e+00 1.789770e-02 8.135040e+00 -3.257120e-01 -3.389710e-01 3.738460e-01 -Si 4.007840e-02 5.439280e+00 1.187490e-02 -4.279030e-01 -3.038750e-01 -3.250860e-01 -Si 2.806780e+00 8.135210e+00 3.324030e-02 -5.549220e-01 1.981310e-02 -3.696360e-01 -Si -7.913480e-04 2.723570e+00 2.682830e+00 -4.234190e-01 2.905890e-01 7.453050e-02 -Si 2.732470e+00 5.405720e+00 2.704770e+00 3.882270e-02 2.877420e-01 -1.132840e-01 -Si 5.462000e+00 8.113750e+00 2.708740e+00 2.189520e-01 2.536760e-01 -2.164530e-01 -Si -7.420390e-02 -2.965790e-02 5.436590e+00 4.961900e-01 4.288570e-01 -2.481670e-02 -Si 2.677810e+00 2.716750e+00 5.445170e+00 1.196140e-01 1.546280e-01 -4.607530e-01 -Si 5.435300e+00 5.447480e+00 5.401920e+00 4.903430e-02 -1.007880e-01 5.120710e-01 -Si 8.080100e+00 8.160580e+00 5.370000e+00 1.074440e+00 -5.729650e-01 8.181510e-01 -Si 2.666390e+00 -3.632900e-02 8.219880e+00 6.778680e-01 8.215200e-01 -7.182330e-01 -Si 5.432020e+00 2.703340e+00 8.164130e+00 -4.162130e-01 3.558710e-01 -1.055040e-01 -Si 8.181990e+00 5.386820e+00 8.113190e+00 -2.301280e-02 7.457750e-01 5.551150e-01 -Si 9.255060e-03 8.167680e+00 2.709620e+00 3.569180e-01 -4.786900e-01 -1.175630e-01 -Si 3.224740e-02 5.428710e+00 5.406940e+00 -5.881610e-01 -1.154960e-01 2.920440e-01 -Si 2.666560e+00 8.147760e+00 5.448750e+00 8.869950e-01 -2.205180e-01 1.382630e-01 -Si -9.243630e-03 2.681790e+00 8.113300e+00 -3.645250e-01 7.932400e-02 4.638750e-01 -Si 2.722470e+00 5.425860e+00 8.174130e+00 5.074930e-01 -3.238920e-01 -7.969310e-01 -Si 5.431550e+00 8.165370e+00 8.144410e+00 4.002840e-01 -5.879340e-01 -2.412350e-01 -Si 4.263860e-02 8.116190e+00 8.137040e+00 -5.125530e-01 -5.717550e-02 4.434680e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965761e+02 stress="-4.731493e+02 -3.529653e+02 -4.889349e+02 -8.352718e+02 1.171375e+03 2.440330e+03" pbc="T T T" -Si 6.768230e+00 1.368850e+00 1.362980e+00 5.631090e-01 1.987030e-01 1.549980e-01 -Si 9.457280e+00 4.129610e+00 1.332050e+00 9.845890e-01 -5.005520e-01 5.883530e-01 -Si 9.479580e+00 1.409420e+00 4.080970e+00 3.509340e-01 -6.515050e-01 -2.729140e-01 -Si 1.376780e+00 1.344800e+00 1.350660e+00 -5.609750e-02 3.702480e-01 2.677630e-01 -Si 4.063660e+00 4.030570e+00 1.333430e+00 1.045740e-01 8.277990e-01 3.208400e-01 -Si 6.855770e+00 6.759200e+00 1.294590e+00 -7.292420e-01 1.050160e+00 8.706770e-01 -Si 9.567550e+00 9.526210e+00 1.372040e+00 -6.878570e-01 1.183550e-01 -5.896860e-01 -Si 4.051630e+00 1.393670e+00 4.065290e+00 -1.336830e-01 -2.826430e-01 5.224170e-01 -Si 6.777350e+00 4.072450e+00 4.080770e+00 2.155030e-01 5.180840e-02 -1.719740e-01 -Si 9.521540e+00 6.788260e+00 4.041510e+00 -1.749950e-01 4.578350e-01 4.109660e-01 -Si 6.770280e+00 1.340470e+00 6.816730e+00 -4.696780e-01 -1.535450e-01 -3.668990e-01 -Si 9.536300e+00 4.031800e+00 6.799780e+00 -3.199620e-01 3.762670e-01 -9.224420e-01 -Si 9.447630e+00 1.392230e+00 9.547130e+00 1.175080e+00 -4.006870e-01 -6.015680e-01 -Si 1.388880e+00 6.790280e+00 1.340520e+00 -5.518110e-02 2.660200e-01 6.374650e-01 -Si 4.124500e+00 9.512930e+00 1.371230e+00 -5.579900e-01 1.557700e-01 6.687310e-01 -Si 1.340470e+00 4.091970e+00 4.039640e+00 3.824970e-01 -5.793070e-01 3.579900e-01 -Si 4.066380e+00 6.800720e+00 4.068480e+00 -1.650550e-01 -1.491540e-01 -5.589910e-02 -Si 6.779460e+00 9.513920e+00 4.087750e+00 -2.852300e-01 4.427610e-01 -8.039840e-01 -Si 1.328340e+00 1.351050e+00 6.770280e+00 8.816260e-02 -8.784310e-01 4.772170e-01 -Si 4.097600e+00 4.079200e+00 6.738920e+00 -4.171730e-01 -1.976680e-01 9.328770e-01 -Si 6.809480e+00 6.768580e+00 6.794930e+00 -4.038600e-01 3.014590e-01 -3.257660e-01 -Si 9.463610e+00 9.456440e+00 6.790760e+00 1.583460e-01 1.607720e-01 -1.461600e-01 -Si 4.046710e+00 1.393570e+00 9.555480e+00 3.009840e-01 -9.999280e-01 -3.738950e-01 -Si 6.768540e+00 4.121900e+00 9.496040e+00 3.049430e-01 -7.457050e-01 1.214730e-01 -Si 9.523970e+00 6.769170e+00 9.549780e+00 1.491770e-02 1.528810e-01 -1.031450e+00 -Si 1.334960e+00 9.491820e+00 4.107430e+00 -3.096740e-02 4.442960e-01 -2.995920e-01 -Si 1.385110e+00 6.732170e+00 6.810560e+00 -2.411570e-01 6.096490e-01 -3.324870e-01 -Si 4.055640e+00 9.500020e+00 6.842420e+00 -5.196670e-01 -6.133820e-03 -5.534920e-01 -Si 1.319010e+00 4.061890e+00 9.418150e+00 4.837000e-01 3.290930e-03 1.417180e+00 -Si 4.102890e+00 6.779130e+00 9.470970e+00 -7.130850e-02 2.428900e-01 7.625140e-01 -Si 6.813960e+00 9.488230e+00 9.466970e+00 -2.272800e-01 8.036110e-01 5.231100e-01 -Si 1.392230e+00 9.466230e+00 9.531350e+00 -5.144860e-01 -1.013660e-01 3.114340e-01 -Si 5.458930e+00 -6.384110e-03 3.471680e-02 -1.639820e-01 1.487840e-01 -9.388000e-01 -Si 8.146410e+00 2.745050e+00 4.413310e-03 -1.019020e+00 2.842420e-01 6.012260e-02 -Si 8.179950e+00 1.652780e-02 2.692760e+00 -5.728890e-01 -1.279960e-02 5.325280e-01 -Si 3.531150e-02 3.133180e-02 2.192680e-03 -3.403460e-01 -4.292080e-01 -2.728930e-01 -Si 2.691110e+00 2.724780e+00 1.846220e-03 -3.786580e-01 1.641730e-01 -4.222060e-01 -Si 5.433720e+00 5.453720e+00 1.783200e-02 -1.446920e-01 -4.868840e-01 -4.734050e-01 -Si 8.175890e+00 8.182670e+00 -2.718940e-02 3.669000e-01 -2.458340e-01 4.077850e-01 -Si 2.705290e+00 2.709580e-02 2.764160e+00 2.358820e-01 -7.652720e-01 -6.594570e-01 -Si 5.404270e+00 2.723090e+00 2.726570e+00 3.391490e-01 -4.897710e-02 -2.148900e-01 -Si 8.144140e+00 5.473800e+00 2.731410e+00 -3.802150e-02 -7.957660e-01 -2.417490e-01 -Si 5.355370e+00 -8.456310e-03 5.434000e+00 7.927870e-01 2.551960e-01 2.464430e-01 -Si 8.106490e+00 2.685490e+00 5.463330e+00 2.587170e-01 6.616960e-01 -1.488700e-01 -Si 8.161790e+00 3.012620e-02 8.136740e+00 -2.762200e-01 -5.833350e-01 2.709370e-01 -Si 3.601070e-02 5.444850e+00 1.549240e-02 -2.695000e-01 -4.274990e-01 -4.855520e-01 -Si 2.796490e+00 8.132360e+00 3.567000e-02 -4.318460e-01 5.885570e-02 -5.888940e-01 -Si 1.382110e-02 2.723330e+00 2.676430e+00 -7.277930e-01 3.389200e-01 6.350250e-02 -Si 2.713630e+00 5.402740e+00 2.703770e+00 3.017650e-01 3.974410e-01 -1.172460e-01 -Si 5.458570e+00 8.123730e+00 2.705760e+00 3.482510e-01 -1.058920e-02 -1.941760e-01 -Si -6.487450e-02 -3.329360e-02 5.432380e+00 3.059510e-01 4.822930e-01 2.246910e-02 -Si 2.688180e+00 2.709220e+00 5.447230e+00 1.850860e-02 4.658540e-01 -6.222550e-01 -Si 5.436810e+00 5.434890e+00 5.405560e+00 2.818180e-02 2.372210e-01 2.238480e-01 -Si 8.091250e+00 8.145440e+00 5.363380e+00 8.906760e-01 -4.729060e-01 9.641920e-01 -Si 2.674570e+00 -4.048150e-02 8.208740e+00 4.986010e-01 1.097410e+00 -6.180010e-01 -Si 5.424490e+00 2.708510e+00 8.167050e+00 -1.803080e-01 3.872670e-01 -1.858800e-01 -Si 8.178010e+00 5.389280e+00 8.121080e+00 7.269510e-02 6.670640e-01 6.126870e-01 -Si -9.394000e-04 8.176710e+00 2.714470e+00 6.432170e-01 -6.984240e-01 -1.431990e-01 -Si 3.056860e-02 5.439000e+00 5.404400e+00 -6.015670e-01 -3.854160e-01 4.232480e-01 -Si 2.674630e+00 8.149680e+00 5.448300e+00 7.362750e-01 -2.947150e-01 2.676320e-01 -Si -1.513720e-02 2.686860e+00 8.118940e+00 -2.704640e-01 -1.881450e-01 4.387070e-01 -Si 2.729860e+00 5.422110e+00 8.170000e+00 3.583420e-01 -4.008860e-01 -8.412950e-01 -Si 5.428660e+00 8.169710e+00 8.148460e+00 4.694610e-01 -7.124590e-01 -2.952410e-01 -Si 2.741250e-02 8.115780e+00 8.136530e+00 -3.165180e-01 -7.524960e-02 4.321150e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966231e+02 stress="-5.111959e+02 -4.258177e+02 -5.487929e+02 -8.044033e+02 1.375377e+03 2.484663e+03" pbc="T T T" -Si 6.752460e+00 1.358060e+00 1.363960e+00 7.551540e-01 3.245200e-01 3.952120e-02 -Si 9.464080e+00 4.126650e+00 1.317860e+00 8.451240e-01 -5.737780e-01 7.316830e-01 -Si 9.477970e+00 1.411940e+00 4.082010e+00 3.276020e-01 -6.228970e-01 -3.619040e-01 -Si 1.380920e+00 1.336140e+00 1.351210e+00 -1.318230e-02 5.208780e-01 2.769150e-01 -Si 4.073880e+00 4.036510e+00 1.346420e+00 -5.779320e-02 7.627030e-01 1.499960e-01 -Si 6.851380e+00 6.770870e+00 1.294700e+00 -5.272190e-01 9.034390e-01 8.889010e-01 -Si 9.575490e+00 9.532540e+00 1.378810e+00 -8.547520e-01 1.536710e-03 -6.619980e-01 -Si 4.054910e+00 1.395670e+00 4.065880e+00 -1.307420e-01 -2.804770e-01 4.983760e-01 -Si 6.774340e+00 4.070940e+00 4.065240e+00 2.929640e-01 1.908580e-01 3.499250e-02 -Si 9.528940e+00 6.786690e+00 4.043100e+00 -2.372550e-01 3.715180e-01 2.799230e-01 -Si 6.778110e+00 1.335020e+00 6.824780e+00 -7.056860e-01 1.368760e-01 -4.699600e-01 -Si 9.541290e+00 4.033810e+00 6.805110e+00 -5.562900e-01 4.972180e-01 -9.157080e-01 -Si 9.447760e+00 1.376870e+00 9.543290e+00 1.183220e+00 -1.747480e-01 -4.051380e-01 -Si 1.382630e+00 6.796400e+00 1.341920e+00 -1.729740e-01 1.817580e-01 6.030240e-01 -Si 4.122920e+00 9.504020e+00 1.378280e+00 -7.028540e-01 3.947590e-01 4.598060e-01 -Si 1.337250e+00 4.093580e+00 4.048290e+00 4.082270e-01 -6.115280e-01 2.912600e-01 -Si 4.055170e+00 6.808670e+00 4.062050e+00 1.187620e-01 -3.936220e-01 9.292850e-03 -Si 6.780550e+00 9.508060e+00 4.083040e+00 -3.055090e-01 4.642170e-01 -4.859210e-01 -Si 1.331870e+00 1.353630e+00 6.763740e+00 6.621930e-02 -7.822010e-01 5.910340e-01 -Si 4.102810e+00 4.082500e+00 6.738250e+00 -4.782760e-01 -3.631570e-01 8.495000e-01 -Si 6.806110e+00 6.763610e+00 6.798360e+00 -2.912320e-01 3.173140e-01 -3.523550e-01 -Si 9.456730e+00 9.460290e+00 6.789630e+00 2.912210e-01 1.714480e-01 -1.512540e-01 -Si 4.048960e+00 1.397660e+00 9.546870e+00 2.641120e-01 -1.044390e+00 -3.058660e-01 -Si 6.762050e+00 4.123190e+00 9.506080e+00 3.933070e-01 -7.825730e-01 -3.855310e-02 -Si 9.524760e+00 6.768050e+00 9.553500e+00 -3.118330e-02 1.642570e-01 -1.023000e+00 -Si 1.339440e+00 9.483260e+00 4.108450e+00 -4.836360e-02 4.845200e-01 -2.219450e-01 -Si 1.380630e+00 6.729440e+00 6.803160e+00 -1.483720e-01 7.404180e-01 -1.606460e-01 -Si 4.052140e+00 9.502360e+00 6.841070e+00 -3.558020e-01 -1.252230e-01 -5.072600e-01 -Si 1.321240e+00 4.058140e+00 9.425900e+00 4.900730e-01 1.150650e-01 1.292240e+00 -Si 4.102210e+00 6.764700e+00 9.476420e+00 -7.471420e-02 4.539700e-01 6.863260e-01 -Si 6.824250e+00 9.501830e+00 9.457150e+00 -3.120950e-01 4.891740e-01 6.823350e-01 -Si 1.380790e+00 9.478690e+00 9.524430e+00 -3.158650e-01 -2.567610e-01 2.621480e-01 -Si 5.457620e+00 -9.318990e-03 2.361240e-02 -2.854530e-01 1.053520e-01 -8.079020e-01 -Si 8.138940e+00 2.736430e+00 -8.227000e-04 -9.465930e-01 2.119210e-01 1.499420e-01 -Si 8.168060e+00 1.181930e-02 2.689170e+00 -3.821530e-01 8.863260e-02 6.093250e-01 -Si 4.010440e-02 2.797900e-02 1.072290e-02 -4.264670e-01 -3.479320e-01 -3.933860e-01 -Si 2.697560e+00 2.723540e+00 2.097330e-03 -3.364530e-01 1.655460e-01 -2.949340e-01 -Si 5.442590e+00 5.452980e+00 2.076280e-02 -2.794990e-01 -4.386090e-01 -3.507420e-01 -Si 8.187170e+00 8.181020e+00 -2.927270e-02 2.332680e-01 -3.491770e-02 4.507990e-01 -Si 2.697800e+00 2.795290e-02 2.776700e+00 4.406030e-01 -8.620470e-01 -8.195700e-01 -Si 5.413150e+00 2.725310e+00 2.728240e+00 1.407180e-01 -1.756450e-01 -2.555300e-01 -Si 8.153230e+00 5.468620e+00 2.727370e+00 -1.285020e-01 -6.564200e-01 -3.344490e-01 -Si 5.344540e+00 -3.799050e-03 5.443490e+00 1.094210e+00 1.275140e-01 7.937090e-02 -Si 8.095800e+00 2.701180e+00 5.458740e+00 4.390080e-01 4.208380e-01 -3.924180e-02 -Si 8.161280e+00 3.742270e-02 8.140710e+00 -1.736280e-01 -7.186030e-01 1.005780e-01 -Si 2.965200e-02 5.446850e+00 1.502640e-02 -7.761930e-02 -4.125670e-01 -5.252480e-01 -Si 2.782500e+00 8.130030e+00 3.316980e-02 -2.912970e-01 1.251090e-01 -6.308700e-01 -Si 2.231480e-02 2.725910e+00 2.670630e+00 -8.485700e-01 2.659550e-01 1.239110e-01 -Si 2.697320e+00 5.403120e+00 2.701810e+00 4.853790e-01 4.477400e-01 -4.736180e-02 -Si 5.458000e+00 8.133660e+00 2.701190e+00 3.032570e-01 -2.070890e-01 -7.447060e-02 -Si -5.293230e-02 -3.285860e-02 5.428370e+00 9.493370e-02 4.357280e-01 6.868760e-02 -Si 2.698690e+00 2.705570e+00 5.444110e+00 -9.268800e-02 6.180210e-01 -5.693510e-01 -Si 5.438510e+00 5.424280e+00 5.411100e+00 -5.005740e-02 4.921470e-01 -8.019780e-02 -Si 8.109900e+00 8.126360e+00 5.364910e+00 5.049120e-01 -2.028880e-01 9.261930e-01 -Si 2.686970e+00 -3.541880e-02 8.192380e+00 2.177810e-01 1.080920e+00 -3.950560e-01 -Si 5.415440e+00 2.716910e+00 8.168410e+00 8.176440e-02 2.817220e-01 -2.208460e-01 -Si 8.174600e+00 5.397380e+00 8.134110e+00 9.023850e-02 4.651800e-01 4.945140e-01 -Si -5.735880e-03 8.179870e+00 2.718120e+00 7.537540e-01 -7.282540e-01 -1.373580e-01 -Si 2.381790e-02 5.446070e+00 5.405410e+00 -4.830740e-01 -5.524610e-01 4.376100e-01 -Si 2.688890e+00 8.149130e+00 5.450050e+00 4.143350e-01 -2.910440e-01 2.687820e-01 -Si -2.326740e-02 2.690380e+00 8.128280e+00 -5.655960e-02 -3.556810e-01 3.121120e-01 -Si 2.740230e+00 5.415000e+00 8.158800e+00 9.217040e-02 -3.453390e-01 -6.549870e-01 -Si 5.429720e+00 8.168050e+00 8.150030e+00 4.200490e-01 -6.494060e-01 -2.618130e-01 -Si 9.508790e-03 8.114770e+00 8.139650e+00 -6.359510e-02 -2.851560e-02 3.057320e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968281e+02 stress="-4.415768e+02 -3.668420e+02 -4.598308e+02 -5.052014e+02 1.186916e+03 1.728244e+03" pbc="T T T" -Si 6.743050e+00 1.349990e+00 1.365250e+00 7.732170e-01 3.523820e-01 -9.798580e-02 -Si 9.478000e+00 4.118830e+00 1.309810e+00 5.091670e-01 -5.654190e-01 6.832600e-01 -Si 9.479110e+00 1.409190e+00 4.080010e+00 2.268140e-01 -4.822390e-01 -3.593340e-01 -Si 1.384910e+00 1.331880e+00 1.354090e+00 -3.549260e-02 5.722430e-01 2.295040e-01 -Si 4.083600e+00 4.048900e+00 1.360660e+00 -2.247580e-01 5.513610e-01 -7.777640e-02 -Si 6.842530e+00 6.790130e+00 1.302310e+00 -2.402940e-01 5.297950e-01 7.266680e-01 -Si 9.576200e+00 9.538880e+00 1.380030e+00 -8.702960e-01 -1.359990e-01 -5.491570e-01 -Si 4.057110e+00 1.395250e+00 4.070660e+00 -6.928290e-02 -2.797940e-01 3.585930e-01 -Si 6.773800e+00 4.071040e+00 4.050000e+00 3.065920e-01 2.889150e-01 2.304570e-01 -Si 9.534330e+00 6.788200e+00 4.047060e+00 -2.583530e-01 1.485130e-01 1.173170e-01 -Si 6.780020e+00 1.330770e+00 6.828860e+00 -7.411040e-01 4.520660e-01 -4.766270e-01 -Si 9.541560e+00 4.040030e+00 6.802750e+00 -7.283980e-01 5.319090e-01 -6.495650e-01 -Si 9.457830e+00 1.360010e+00 9.536020e+00 8.941140e-01 6.752500e-02 -1.397900e-01 -Si 1.374950e+00 6.804010e+00 1.348370e+00 -2.246410e-01 8.183670e-03 3.728060e-01 -Si 4.115430e+00 9.498390e+00 1.389130e+00 -6.735010e-01 4.914620e-01 5.585690e-02 -Si 1.337440e+00 4.090060e+00 4.059370e+00 3.191570e-01 -4.858740e-01 1.271790e-01 -Si 4.045010e+00 6.813310e+00 4.055710e+00 4.300040e-01 -5.446740e-01 7.204420e-02 -Si 6.779100e+00 9.506090e+00 4.074260e+00 -2.158050e-01 3.341030e-01 -2.612130e-02 -Si 1.335970e+00 1.349660e+00 6.762180e+00 4.240320e-02 -4.514860e-01 5.560840e-01 -Si 4.103980e+00 4.082730e+00 6.744720e+00 -4.358920e-01 -4.506360e-01 5.628470e-01 -Si 6.800310e+00 6.761310e+00 6.798820e+00 -9.207250e-02 2.447940e-01 -3.008430e-01 -Si 9.452350e+00 9.465600e+00 6.787240e+00 4.305750e-01 1.673360e-01 -1.019220e-01 -Si 4.053440e+00 1.392970e+00 9.535630e+00 1.879110e-01 -8.265240e-01 -2.395350e-01 -Si 6.758890e+00 4.117880e+00 9.515770e+00 4.008800e-01 -6.616680e-01 -2.122990e-01 -Si 9.525280e+00 6.768320e+00 9.548590e+00 -6.780420e-02 1.603120e-01 -8.098070e-01 -Si 1.343540e+00 9.478790e+00 4.107580e+00 -7.558800e-03 4.150550e-01 -1.049280e-01 -Si 1.374870e+00 6.732960e+00 6.794400e+00 -6.489140e-02 7.167520e-01 4.611480e-02 -Si 4.045680e+00 9.503650e+00 6.835420e+00 -4.610390e-02 -1.957040e-01 -3.782130e-01 -Si 1.327620e+00 4.055360e+00 9.444550e+00 4.193900e-01 1.949900e-01 8.827710e-01 -Si 4.100890e+00 6.754080e+00 9.487640e+00 -8.029900e-02 5.391660e-01 4.258270e-01 -Si 6.831890e+00 9.519520e+00 9.453120e+00 -3.463520e-01 1.660170e-02 7.435040e-01 -Si 1.366680e+00 9.489030e+00 9.519680e+00 -5.246680e-02 -3.062690e-01 9.326240e-02 -Si 5.453880e+00 -1.134750e-02 5.740060e-03 -3.684640e-01 6.392300e-02 -4.397480e-01 -Si 8.123580e+00 2.729580e+00 -4.789100e-03 -5.474980e-01 6.786330e-02 2.141090e-01 -Si 8.152930e+00 7.859730e-03 2.690710e+00 -1.255300e-01 1.726490e-01 5.474400e-01 -Si 4.129770e-02 2.167910e-02 1.595140e-02 -4.249120e-01 -2.090280e-01 -4.070040e-01 -Si 2.701230e+00 2.723690e+00 -1.132490e-04 -1.340680e-01 1.025430e-01 -6.849260e-02 -Si 5.449130e+00 5.448560e+00 2.073370e-02 -3.099150e-01 -2.807100e-01 -1.549760e-01 -Si 8.200370e+00 8.179050e+00 -2.756550e-02 -6.187420e-03 1.492230e-01 3.810520e-01 -Si 2.694020e+00 2.156290e-02 2.782340e+00 5.322820e-01 -7.408620e-01 -8.035800e-01 -Si 5.423220e+00 2.726050e+00 2.727760e+00 -7.971550e-02 -2.576500e-01 -2.285710e-01 -Si 8.161250e+00 5.457910e+00 2.720500e+00 -1.652710e-01 -3.650130e-01 -3.746400e-01 -Si 5.342950e+00 1.919320e-03 5.453640e+00 1.174620e+00 -4.731590e-02 -1.277520e-01 -Si 8.088830e+00 2.720400e+00 5.453780e+00 5.464690e-01 6.473720e-02 5.172000e-03 -Si 8.159300e+00 3.864620e-02 8.145520e+00 -5.413420e-02 -7.155120e-01 -9.681190e-02 -Si 2.261710e-02 5.445400e+00 1.014860e-02 1.012930e-01 -2.791770e-01 -4.268560e-01 -Si 2.766010e+00 8.128780e+00 2.538740e-02 -1.563120e-01 2.035920e-01 -4.842490e-01 -Si 2.366990e-02 2.730690e+00 2.665930e+00 -7.614680e-01 8.772860e-02 2.500460e-01 -Si 2.685100e+00 5.407300e+00 2.699480e+00 5.610800e-01 4.253190e-01 7.854190e-02 -Si 5.459930e+00 8.141900e+00 2.696020e+00 1.015510e-01 -2.915640e-01 1.159010e-01 -Si -4.016270e-02 -2.873470e-02 5.424930e+00 -9.925500e-02 3.144510e-01 1.033290e-01 -Si 2.708400e+00 2.707090e+00 5.436240e+00 -2.047090e-01 5.729150e-01 -3.165010e-01 -Si 5.439770e+00 5.417800e+00 5.416010e+00 -1.569390e-01 6.104630e-01 -3.213370e-01 -Si 8.132790e+00 8.105630e+00 5.374270e+00 -3.062140e-03 1.947760e-01 7.128910e-01 -Si 2.701200e+00 -2.128500e-02 8.172680e+00 -1.093520e-01 7.687720e-01 -8.881950e-02 -Si 5.407060e+00 2.727650e+00 8.167910e+00 3.108050e-01 6.242540e-02 -2.003430e-01 -Si 8.171900e+00 5.409430e+00 8.151270e+00 2.798090e-02 1.842530e-01 2.211540e-01 -Si -4.203020e-03 8.176910e+00 2.720610e+00 6.633680e-01 -5.646600e-01 -1.063820e-01 -Si 1.299870e-02 5.448480e+00 5.410100e+00 -2.529790e-01 -5.835820e-01 3.390010e-01 -Si 2.706650e+00 8.146120e+00 5.454020e+00 2.019890e-04 -2.204700e-01 1.385100e-01 -Si -3.183320e-02 2.690950e+00 8.140240e+00 2.265380e-01 -3.715450e-01 1.088480e-01 -Si 2.751350e+00 5.405030e+00 8.142120e+00 -2.340550e-01 -1.593040e-01 -2.734390e-01 -Si 5.434320e+00 8.160940e+00 8.149410e+00 2.756990e-01 -4.311660e-01 -1.511300e-01 -Si -8.928380e-03 8.113560e+00 8.145330e+00 2.070820e-01 7.474820e-02 9.444330e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969831e+02 stress="-4.212023e+02 -3.555285e+02 -3.985447e+02 -2.118955e+01 6.402419e+02 4.444503e+02" pbc="T T T" -Si 6.740170e+00 1.344880e+00 1.365720e+00 6.204530e-01 2.831110e-01 -2.178680e-01 -Si 9.496210e+00 4.106210e+00 1.307510e+00 5.942190e-02 -4.717890e-01 4.724960e-01 -Si 9.482170e+00 1.402340e+00 4.075000e+00 7.789910e-02 -2.691670e-01 -2.594330e-01 -Si 1.388550e+00 1.332450e+00 1.358920e+00 -1.085640e-01 5.165460e-01 1.438770e-01 -Si 4.091400e+00 4.065960e+00 1.374220e+00 -3.674500e-01 2.327900e-01 -3.060770e-01 -Si 6.831630e+00 6.813840e+00 1.316060e+00 7.164510e-02 2.429360e-02 4.136000e-01 -Si 9.569540e+00 9.544060e+00 1.376640e+00 -7.316410e-01 -2.605940e-01 -2.865340e-01 -Si 4.058740e+00 1.392430e+00 4.078470e+00 2.786040e-02 -2.848810e-01 1.413130e-01 -Si 6.775850e+00 4.073570e+00 4.036710e+00 2.617210e-01 3.224440e-01 3.800340e-01 -Si 9.537530e+00 6.790950e+00 4.052040e+00 -2.468060e-01 -1.402640e-01 -4.419080e-02 -Si 6.775710e+00 1.330340e+00 6.828900e+00 -5.671090e-01 6.980950e-01 -4.053080e-01 -Si 9.535650e+00 4.050740e+00 6.794950e+00 -7.804130e-01 4.502140e-01 -2.036390e-01 -Si 9.475430e+00 1.343720e+00 9.527560e+00 3.936880e-01 2.859210e-01 1.315530e-01 -Si 1.365400e+00 6.811670e+00 1.357920e+00 -1.874600e-01 -2.052650e-01 1.708790e-02 -Si 4.102270e+00 9.496880e+00 1.400400e+00 -4.833530e-01 4.316300e-01 -4.342940e-01 -Si 1.340320e+00 4.082450e+00 4.071490e+00 1.477050e-01 -2.380050e-01 -1.015970e-01 -Si 4.038490e+00 6.813370e+00 4.049970e+00 6.755720e-01 -5.621900e-01 1.273040e-01 -Si 6.775850e+00 9.506900e+00 4.065260e+00 -3.586800e-02 9.726450e-02 4.524490e-01 -Si 1.340440e+00 1.341920e+00 6.765290e+00 1.589360e-02 2.102690e-02 3.860180e-01 -Si 4.101480e+00 4.079170e+00 6.755940e+00 -3.061170e-01 -4.229390e-01 1.552690e-01 -Si 6.793730e+00 6.761070e+00 6.796750e+00 1.273440e-01 1.166850e-01 -1.871560e-01 -Si 9.451650e+00 9.472330e+00 6.784000e+00 5.368310e-01 1.358720e-01 -2.402400e-02 -Si 4.059520e+00 1.381320e+00 9.522340e+00 8.166480e-02 -4.123630e-01 -1.685170e-01 -Si 6.759120e+00 4.106980e+00 9.523660e+00 3.371900e-01 -4.193660e-01 -3.517960e-01 -Si 9.525230e+00 6.769970e+00 9.536820e+00 -9.021070e-02 1.476850e-01 -4.517460e-01 -Si 1.347600e+00 9.477830e+00 4.105820e+00 6.666310e-02 2.748900e-01 1.786380e-02 -Si 1.368540e+00 6.742520e+00 6.786040e+00 -6.059980e-03 5.388130e-01 2.464600e-01 -Si 4.038870e+00 9.503310e+00 6.826570e+00 3.241460e-01 -2.025980e-01 -1.895000e-01 -Si 1.337560e+00 4.054210e+00 9.470640e+00 2.919700e-01 2.159240e-01 2.886270e-01 -Si 4.098870e+00 6.748000e+00 9.502430e+00 -8.739560e-02 5.055730e-01 4.475540e-02 -Si 6.836580e+00 9.537320e+00 9.455390e+00 -3.440880e-01 -5.015140e-01 6.928150e-01 -Si 1.352130e+00 9.496810e+00 9.515680e+00 2.227660e-01 -2.544430e-01 -1.367380e-01 -Si 5.447020e+00 -1.282190e-02 -1.581230e-02 -3.850050e-01 2.972900e-02 6.352540e-02 -Si 8.103670e+00 2.723300e+00 -6.950110e-03 6.941830e-02 -1.001290e-01 2.315710e-01 -Si 8.136730e+00 5.352810e-03 2.696870e+00 1.413300e-01 2.145370e-01 3.744240e-01 -Si 3.890480e-02 1.360360e-02 1.775310e-02 -3.354140e-01 -4.259800e-02 -3.246440e-01 -Si 2.703810e+00 2.724680e+00 -2.890520e-03 1.568160e-01 5.642790e-03 1.878090e-01 -Si 5.453080e+00 5.441780e+00 1.939230e-02 -2.485770e-01 -4.742910e-02 6.658520e-02 -Si 8.213480e+00 8.178310e+00 -2.264260e-02 -3.048420e-01 2.583530e-01 2.318780e-01 -Si 2.694720e+00 8.942740e-03 2.781180e+00 5.007060e-01 -4.347450e-01 -6.330470e-01 -Si 5.432630e+00 2.724620e+00 2.725360e+00 -2.768910e-01 -2.726230e-01 -1.484370e-01 -Si 8.167890e+00 5.444110e+00 2.710460e+00 -1.581910e-01 2.980450e-03 -3.378340e-01 -Si 5.351290e+00 7.232540e-03 5.462700e+00 1.030880e+00 -2.202750e-01 -3.251100e-01 -Si 8.086480e+00 2.740150e+00 5.448810e+00 5.641310e-01 -3.236220e-01 -1.424280e-02 -Si 8.156830e+00 3.382870e-02 8.149520e+00 4.334380e-02 -5.669420e-01 -2.754850e-01 -Si 1.641680e-02 5.441590e+00 1.687280e-03 2.308720e-01 -8.537370e-02 -2.141190e-01 -Si 2.748160e+00 8.129280e+00 1.354380e-02 -4.204570e-02 2.692420e-01 -2.018980e-01 -Si 1.861050e-02 2.736190e+00 2.663410e+00 -4.999470e-01 -1.481340e-01 4.054890e-01 -Si 2.677630e+00 5.415080e+00 2.697840e+00 5.287440e-01 3.316670e-01 2.224070e-01 -Si 5.462670e+00 8.147720e+00 2.691870e+00 -1.858230e-01 -2.584030e-01 3.240420e-01 -Si -2.820900e-02 -2.193690e-02 5.422370e+00 -2.423890e-01 1.558420e-01 1.176790e-01 -Si 2.716370e+00 2.713400e+00 5.425730e+00 -3.027100e-01 3.474740e-01 5.831500e-02 -Si 5.439690e+00 5.416450e+00 5.418240e+00 -2.467280e-01 5.692400e-01 -4.424230e-01 -Si 8.155660e+00 8.086600e+00 5.389660e+00 -5.151780e-01 6.315630e-01 3.740090e-01 -Si 2.714510e+00 -7.062310e-04 8.152240e+00 -4.121070e-01 2.373480e-01 2.336810e-01 -Si 5.401300e+00 2.738890e+00 8.165730e+00 4.578220e-01 -2.110760e-01 -1.313300e-01 -Si 8.169410e+00 5.423040e+00 8.170260e+00 -9.029640e-02 -1.133010e-01 -1.410310e-01 -Si 2.902430e-03 8.169210e+00 2.722200e+00 3.991510e-01 -2.595290e-01 -6.197130e-02 -Si 4.913050e-05 5.445980e+00 5.417650e+00 3.604750e-02 -4.855170e-01 1.623990e-01 -Si 2.724420e+00 8.141250e+00 5.459110e+00 -3.990820e-01 -1.100440e-01 -8.386830e-02 -Si -3.846040e-02 2.688450e+00 8.153120e+00 4.993030e-01 -2.250480e-01 -1.249790e-01 -Si 2.760480e+00 5.393750e+00 8.123160e+00 -5.439940e-01 1.152610e-01 2.099150e-01 -Si 5.441250e+00 8.150180e+00 8.147530e+00 8.088390e-02 -1.251590e-01 4.927690e-03 -Si -2.560560e-02 8.113010e+00 8.151800e+00 4.518680e-01 2.076690e-01 -1.513410e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969414e+02 stress="-5.382438e+02 -5.216461e+02 -5.057790e+02 4.831548e+02 -1.335923e+02 -9.358621e+02" pbc="T T T" -Si 6.742520e+00 1.342150e+00 1.364360e+00 3.444550e-01 1.460640e-01 -2.879650e-01 -Si 9.514940e+00 4.089590e+00 1.309210e+00 -3.875390e-01 -3.054800e-01 1.756010e-01 -Si 9.485890e+00 1.393200e+00 4.067810e+00 -7.780480e-02 -3.919900e-02 -8.255430e-02 -Si 1.391250e+00 1.337400e+00 1.364980e+00 -1.950960e-01 3.663500e-01 4.369620e-02 -Si 4.096090e+00 4.084980e+00 1.385210e+00 -4.544470e-01 -1.249150e-01 -4.706490e-01 -Si 6.821310e+00 6.837770e+00 1.333300e+00 3.351420e-01 -4.794170e-01 2.494050e-02 -Si 9.556690e+00 9.547030e+00 1.370850e+00 -4.710240e-01 -3.423590e-01 5.036170e-02 -Si 4.060610e+00 1.387160e+00 4.087480e+00 1.269260e-01 -2.910540e-01 -9.701630e-02 -Si 6.780120e+00 4.078820e+00 4.026630e+00 1.727880e-01 2.832010e-01 4.608500e-01 -Si 9.538620e+00 6.792510e+00 4.056660e+00 -2.192530e-01 -3.972140e-01 -1.746780e-01 -Si 6.766650e+00 1.335800e+00 6.825500e+00 -2.243680e-01 7.932270e-01 -2.903900e-01 -Si 9.523150e+00 4.065230e+00 6.785440e+00 -6.749870e-01 2.486090e-01 2.966770e-01 -Si 9.496360e+00 1.329850e+00 9.520180e+00 -1.757160e-01 4.464110e-01 3.419580e-01 -Si 1.354290e+00 6.817590e+00 1.367610e+00 -6.717100e-02 -3.925750e-01 -3.535630e-01 -Si 4.085030e+00 9.498980e+00 1.407980e+00 -1.902210e-01 2.489610e-01 -8.696240e-01 -Si 1.344450e+00 4.072830e+00 4.082740e+00 -4.844220e-02 6.467700e-02 -3.360110e-01 -Si 4.037670e+00 6.808690e+00 4.045320e+00 7.748180e-01 -4.404980e-01 1.753550e-01 -Si 6.772330e+00 9.508540e+00 4.060070e+00 1.833700e-01 -1.661640e-01 8.196310e-01 -Si 1.345030e+00 1.334360e+00 6.771660e+00 -1.546780e-02 5.004530e-01 1.328270e-01 -Si 4.096380e+00 4.072070e+00 6.768490e+00 -1.294360e-01 -2.728660e-01 -2.611070e-01 -Si 6.788210e+00 6.761830e+00 6.793090e+00 2.957700e-01 -1.676930e-02 -4.411180e-02 -Si 9.455510e+00 9.480200e+00 6.780550e+00 5.721470e-01 7.464040e-02 5.299360e-02 -Si 4.066290e+00 1.366180e+00 9.507620e+00 -3.877240e-02 8.264250e-02 -7.903820e-02 -Si 6.762200e+00 4.092510e+00 9.528590e+00 2.260960e-01 -1.200540e-01 -4.143770e-01 -Si 9.524420e+00 6.772890e+00 9.521210e+00 -9.766760e-02 1.353910e-01 -3.667470e-02 -Si 1.352220e+00 9.479210e+00 4.104190e+00 1.378660e-01 1.147440e-01 1.091190e-01 -Si 1.362130e+00 6.756630e+00 6.779760e+00 2.440900e-02 2.495650e-01 3.947860e-01 -Si 4.034810e+00 9.501280e+00 6.816110e+00 6.460530e-01 -1.527000e-01 2.018140e-02 -Si 1.349990e+00 4.054870e+00 9.499190e+00 1.377740e-01 1.732350e-01 -3.392480e-01 -Si 4.096110e+00 6.746210e+00 9.517590e+00 -9.840870e-02 3.929410e-01 -3.521470e-01 -Si 6.838330e+00 9.550870e+00 9.463540e+00 -3.261280e-01 -9.379930e-01 5.363770e-01 -Si 1.339460e+00 9.502450e+00 9.510530e+00 4.512590e-01 -1.358360e-01 -3.460630e-01 -Si 5.436920e+00 -1.403290e-02 -3.681820e-02 -3.218780e-01 6.795190e-03 5.682670e-01 -Si 8.084390e+00 2.716180e+00 -7.163230e-03 7.298760e-01 -2.429190e-01 1.921980e-01 -Si 8.121710e+00 4.646610e-03 2.706210e+00 3.647310e-01 1.981880e-01 1.418660e-01 -Si 3.367730e-02 5.158050e-03 1.681190e-02 -1.816570e-01 1.179280e-01 -1.787030e-01 -Si 2.707730e+00 2.725730e+00 -4.090880e-03 4.359490e-01 -9.276720e-02 3.937880e-01 -Si 5.454940e+00 5.434600e+00 1.859840e-02 -1.283280e-01 2.020880e-01 2.537500e-01 -Si 8.223980e+00 8.179710e+00 -1.574670e-02 -5.914900e-01 2.612130e-01 5.646840e-02 -Si 2.699650e+00 -7.335700e-03 2.774650e+00 3.653060e-01 -2.313200e-02 -3.708190e-01 -Si 5.439700e+00 2.720900e+00 2.721700e+00 -4.140440e-01 -2.154230e-01 -4.503000e-02 -Si 8.173180e+00 5.430330e+00 2.697590e+00 -1.262920e-01 3.474530e-01 -2.224640e-01 -Si 5.368350e+00 1.069220e-02 5.469010e+00 7.100200e-01 -3.401340e-01 -4.610060e-01 -Si 8.088920e+00 2.757160e+00 5.443690e+00 4.962740e-01 -6.546250e-01 -7.431940e-02 -Si 8.154690e+00 2.423050e-02 8.151190e+00 8.983770e-02 -2.952600e-01 -3.927650e-01 -Si 1.214550e-02 5.437030e+00 -8.575100e-03 2.850220e-01 9.584390e-02 5.117020e-02 -Si 2.729930e+00 8.132060e+00 -6.205990e-06 4.539440e-02 2.922740e-01 1.191150e-01 -Si 9.323960e-03 2.740420e+00 2.664350e+00 -1.454780e-01 -3.751810e-01 5.363770e-01 -Si 2.674640e+00 5.425670e+00 2.698090e+00 4.155900e-01 1.819340e-01 3.367240e-01 -Si 5.463820e+00 8.151380e+00 2.690460e+00 -4.621840e-01 -1.375220e-01 4.835090e-01 -Si -1.828360e-02 -1.379620e-02 5.420800e+00 -3.108950e-01 3.232010e-03 1.082000e-01 -Si 2.721760e+00 2.722620e+00 5.415730e+00 -3.659890e-01 9.599750e-03 4.348360e-01 -Si 5.437530e+00 5.419890e+00 5.416770e+00 -2.754360e-01 3.839330e-01 -4.216750e-01 -Si 8.174190e+00 8.072930e+00 5.408230e+00 -9.038840e-01 9.920250e-01 -7.917070e-03 -Si 2.724350e+00 2.185250e-02 8.133750e+00 -6.177190e-01 -3.753740e-01 4.953390e-01 -Si 5.399390e+00 2.748330e+00 8.162440e+00 4.942770e-01 -4.628960e-01 -3.726530e-02 -Si 8.166130e+00 5.435720e+00 8.188050e+00 -2.247170e-01 -3.620620e-01 -4.987410e-01 -Si 1.336200e-02 8.159310e+00 2.723250e+00 3.178120e-02 9.536940e-02 -1.776270e-02 -Si -1.259900e-02 5.439370e+00 5.426570e+00 3.137540e-01 -2.959490e-01 -3.610100e-02 -Si 2.738850e+00 8.135440e+00 5.463460e+00 -6.800200e-01 4.845010e-03 -3.269890e-01 -Si -4.086890e-02 2.684110e+00 8.164940e+00 6.749790e-01 5.012390e-02 -3.380380e-01 -Si 2.765000e+00 5.383470e+00 8.105990e+00 -7.593100e-01 4.086980e-01 6.692570e-01 -Si 5.448870e+00 8.138350e+00 8.145690e+00 -1.124280e-01 1.832920e-01 1.621140e-01 -Si -3.844810e-02 8.114240e+00 8.156990e+00 6.320360e-01 3.323930e-01 -3.735220e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967729e+02 stress="-6.937437e+02 -7.707504e+02 -7.157994e+02 8.194468e+02 -9.125389e+02 -1.962314e+03" pbc="T T T" -Si 6.747800e+00 1.340650e+00 1.360570e+00 2.796920e-02 -1.201460e-02 -2.894190e-01 -Si 9.530420e+00 4.070380e+00 1.312420e+00 -7.188550e-01 -9.122580e-02 -1.073200e-01 -Si 9.488970e+00 1.383690e+00 4.059940e+00 -1.960710e-01 1.487890e-01 1.286010e-01 -Si 1.392300e+00 1.345450e+00 1.371410e+00 -2.517890e-01 1.522890e-01 -4.725660e-02 -Si 4.096940e+00 4.102960e+00 1.392230e+00 -4.604400e-01 -4.418650e-01 -5.214680e-01 -Si 6.813780e+00 6.857660e+00 1.350780e+00 4.866350e-01 -8.562530e-01 -3.378330e-01 -Si 9.539830e+00 9.547100e+00 1.365470e+00 -1.470610e-01 -3.612880e-01 3.671540e-01 -Si 4.063540e+00 1.379390e+00 4.095680e+00 1.931030e-01 -2.845890e-01 -2.943740e-01 -Si 6.785850e+00 4.086460e+00 4.020460e+00 5.980150e-02 1.771570e-01 4.624790e-01 -Si 9.537820e+00 6.790750e+00 4.059820e+00 -1.917920e-01 -5.299650e-01 -2.457300e-01 -Si 6.755740e+00 1.347940e+00 6.819600e+00 2.069350e-01 6.949050e-01 -1.708960e-01 -Si 9.504970e+00 4.081780e+00 6.778410e+00 -4.093540e-01 -4.753290e-02 7.154510e-01 -Si 9.515840e+00 1.319750e+00 9.515650e+00 -6.632590e-01 5.263990e-01 4.320300e-01 -Si 1.342650e+00 6.820190e+00 1.374330e+00 1.052840e-01 -4.925360e-01 -6.277750e-01 -Si 4.066180e+00 9.503180e+00 1.408220e+00 1.266490e-01 7.700960e-03 -1.122330e+00 -Si 1.348190e+00 4.063760e+00 4.091150e+00 -2.067550e-01 3.402600e-01 -5.094170e-01 -Si 4.043370e+00 6.800320e+00 4.042180e+00 6.878930e-01 -2.106160e-01 2.201310e-01 -Si 6.770360e+00 9.508790e+00 4.061760e+00 3.699210e-01 -3.647210e-01 9.692340e-01 -Si 1.349490e+00 1.331000e+00 6.779160e+00 -5.392380e-02 8.446830e-01 -1.305950e-01 -Si 4.090160e+00 4.062690e+00 6.778870e+00 4.182550e-02 -2.985280e-02 -5.746560e-01 -Si 6.785160e+00 6.762470e+00 6.789040e+00 3.609830e-01 -1.059840e-01 8.978240e-02 -Si 9.464220e+00 9.488700e+00 6.777530e+00 5.141200e-01 -6.280820e-03 1.047450e-01 -Si 4.072740e+00 1.351720e+00 9.492240e+00 -1.515850e-01 5.246640e-01 4.164740e-02 -Si 6.767220e+00 4.077000e+00 9.530030e+00 1.001440e-01 1.635190e-01 -3.756380e-01 -Si 9.522780e+00 6.776970e+00 9.505260e+00 -9.357070e-02 1.301600e-01 3.415400e-01 -Si 1.358010e+00 9.481600e+00 4.103450e+00 1.686480e-01 -1.555630e-02 1.404230e-01 -Si 1.355920e+00 6.772860e+00 6.776810e+00 3.471300e-02 -7.978920e-02 4.538010e-01 -Si 4.036190e+00 9.497950e+00 6.805790e+00 8.234360e-01 -6.646930e-02 2.017920e-01 -Si 1.363600e+00 4.056980e+00 9.524910e+00 -1.350630e-02 8.260180e-02 -8.450390e-01 -Si 4.092490e+00 6.747780e+00 9.529790e+00 -1.141860e-01 2.574420e-01 -6.540580e-01 -Si 6.837280e+00 9.556500e+00 9.476230e+00 -3.099870e-01 -1.179160e+00 3.021760e-01 -Si 1.330600e+00 9.506930e+00 9.502470e+00 5.812330e-01 -2.835920e-03 -4.526770e-01 -Si 5.424100e+00 -1.517510e-02 -5.303460e-02 -1.835060e-01 -1.521310e-03 9.462080e-01 -Si 8.071280e+00 2.707010e+00 -5.761030e-03 1.248680e+00 -3.166690e-01 1.037220e-01 -Si 8.109760e+00 5.600030e-03 2.716760e+00 5.026080e-01 1.227000e-01 -8.799820e-02 -Si 2.690630e-02 -2.301810e-03 1.435100e-02 -4.741890e-03 2.406040e-01 -1.148050e-02 -Si 2.715320e+00 2.726000e+00 -1.994080e-03 6.026320e-01 -1.684600e-01 4.818380e-01 -Si 5.455700e+00 5.429120e+00 1.991660e-02 5.726160e-03 4.032080e-01 3.471520e-01 -Si 8.229460e+00 8.183270e+00 -8.346770e-03 -7.920000e-01 1.535160e-01 -9.284090e-02 -Si 2.707670e+00 -2.381020e-02 2.764950e+00 1.654630e-01 3.923120e-01 -9.909430e-02 -Si 5.443270e+00 2.715380e+00 2.717640e+00 -4.678890e-01 -9.693340e-02 4.859980e-02 -Si 8.177390e+00 5.419450e+00 2.682830e+00 -8.823590e-02 5.789950e-01 -5.449570e-02 -Si 5.391450e+00 1.129410e-02 5.471430e+00 2.948970e-01 -3.718430e-01 -4.977450e-01 -Si 8.095570e+00 2.768650e+00 5.437930e+00 3.632760e-01 -8.502900e-01 -1.356820e-01 -Si 8.153290e+00 1.214350e-02 8.149560e+00 7.631100e-02 4.115530e-02 -4.182120e-01 -Si 1.025920e-02 5.433250e+00 -1.841780e-02 2.516320e-01 2.031300e-01 2.892820e-01 -Si 2.712080e+00 8.137300e+00 -1.258060e-02 1.091290e-01 2.478040e-01 3.747350e-01 -Si -1.219370e-03 2.741490e+00 2.669840e+00 1.993250e-01 -5.278460e-01 5.896980e-01 -Si 2.675190e+00 5.437790e+00 2.701180e+00 2.649430e-01 4.843460e-04 3.777770e-01 -Si 5.461070e+00 8.153880e+00 2.693130e+00 -6.354930e-01 1.954600e-02 5.345120e-01 -Si -1.096960e-02 -5.594800e-03 5.420140e+00 -2.975710e-01 -1.037790e-01 7.866760e-02 -Si 2.724050e+00 2.731910e+00 5.409380e+00 -3.734330e-01 -3.410490e-01 6.878050e-01 -Si 5.433070e+00 5.426550e+00 5.411780e+00 -2.177950e-01 1.075360e-01 -2.748830e-01 -Si 8.185120e+00 8.067660e+00 5.426760e+00 -1.068410e+00 1.167690e+00 -3.425290e-01 -Si 2.729000e+00 4.124480e-02 8.119440e+00 -6.741290e-01 -9.081670e-01 6.318280e-01 -Si 5.401640e+00 2.753860e+00 8.158820e+00 4.202720e-01 -6.228850e-01 4.731420e-02 -Si 8.160940e+00 5.445350e+00 8.201620e+00 -3.316470e-01 -5.111880e-01 -7.593330e-01 -Si 2.408900e-02 8.150200e+00 2.724140e+00 -3.434120e-01 3.961090e-01 1.568460e-02 -Si -2.260860e-02 5.430250e+00 5.435220e+00 5.132370e-01 -6.687660e-02 -1.953900e-01 -Si 2.747570e+00 8.129640e+00 5.465050e+00 -7.759760e-01 9.256450e-02 -5.090930e-01 -Si -3.759670e-02 2.680240e+00 8.173900e+00 6.890500e-01 3.806470e-01 -4.862610e-01 -Si 2.763110e+00 5.376660e+00 8.094460e+00 -8.220000e-01 6.450570e-01 9.882110e-01 -Si 5.455560e+00 8.128040e+00 8.145220e+00 -2.597800e-01 4.114320e-01 2.761530e-01 -Si -4.592710e-02 8.118280e+00 8.159020e+00 7.216780e-01 4.109780e-01 -5.186570e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966801e+02 stress="-7.074915e+02 -8.616892e+02 -8.146917e+02 8.618464e+02 -1.443515e+03 -2.287970e+03" pbc="T T T" -Si 6.753360e+00 1.339080e+00 1.354350e+00 -2.367450e-01 -1.413830e-01 -2.164950e-01 -Si 9.539860e+00 4.050400e+00 1.314800e+00 -8.594340e-01 1.401890e-01 -2.851760e-01 -Si 9.490420e+00 1.375400e+00 4.053160e+00 -2.430250e-01 2.490650e-01 3.223090e-01 -Si 1.391230e+00 1.354790e+00 1.377460e+00 -2.475850e-01 -8.253810e-02 -1.120940e-01 -Si 4.093890e+00 4.117220e+00 1.394870e+00 -3.752580e-01 -6.500460e-01 -4.423330e-01 -Si 6.810340e+00 6.870360e+00 1.365440e+00 4.933630e-01 -1.028170e+00 -5.818340e-01 -Si 9.521710e+00 9.544120e+00 1.363160e+00 1.707220e-01 -3.106070e-01 5.757540e-01 -Si 4.068100e+00 1.369210e+00 4.101420e+00 2.025280e-01 -2.457280e-01 -4.019790e-01 -Si 6.792100e+00 4.095580e+00 4.018200e+00 -5.386850e-02 2.170380e-02 3.868280e-01 -Si 9.535370e+00 6.784570e+00 4.060930e+00 -1.725760e-01 -4.842760e-01 -2.363890e-01 -Si 6.746580e+00 1.365910e+00 6.812220e+00 6.223540e-01 4.133220e-01 -7.980470e-02 -Si 9.483360e+00 4.097900e+00 6.777390e+00 -2.363540e-02 -3.839790e-01 9.382050e-01 -Si 9.529770e+00 1.314110e+00 9.514720e+00 -9.490800e-01 5.183810e-01 3.673090e-01 -Si 1.331920e+00 6.818650e+00 1.375790e+00 2.824250e-01 -4.697690e-01 -7.279300e-01 -Si 4.048380e+00 9.507460e+00 1.399010e+00 3.901160e-01 -2.193670e-01 -1.114200e+00 -Si 1.350210e+00 4.057530e+00 4.095260e+00 -2.804560e-01 5.152270e-01 -5.683660e-01 -Si 4.054850e+00 6.790170e+00 4.040930e+00 4.275020e-01 6.840380e-02 2.618010e-01 -Si 6.771490e+00 9.506010e+00 4.071590e+00 4.561620e-01 -4.277040e-01 8.503750e-01 -Si 1.353480e+00 1.334720e+00 6.785590e+00 -1.000020e-01 9.491190e-01 -3.320470e-01 -Si 4.084270e+00 4.053080e+00 6.784450e+00 1.598380e-01 2.487110e-01 -7.037950e-01 -Si 6.785110e+00 6.762260e+00 6.785730e+00 3.028210e-01 -1.181520e-01 1.827730e-01 -Si 9.477280e+00 9.497150e+00 6.775390e+00 3.616600e-01 -8.484070e-02 1.163660e-01 -Si 4.077900e+00 1.341640e+00 9.477240e+00 -2.349110e-01 7.958670e-01 1.942070e-01 -Si 6.773120e+00 4.062850e+00 9.528320e+00 -8.668290e-03 3.715490e-01 -2.374180e-01 -Si 9.520330e+00 6.782170e+00 9.492170e+00 -8.450630e-02 1.309570e-01 6.036570e-01 -Si 1.365190e+00 9.483910e+00 4.103870e+00 1.330230e-01 -7.896450e-02 1.011640e-01 -Si 1.350000e+00 6.788430e+00 6.777670e+00 4.041990e-02 -3.746700e-01 4.067280e-01 -Si 4.044510e+00 9.494070e+00 6.797170e+00 8.038880e-01 2.973780e-02 3.118220e-01 -Si 1.377120e+00 4.059790e+00 9.543540e+00 -1.410510e-01 -2.934580e-02 -1.114260e+00 -Si 4.087890e+00 6.751580e+00 9.536500e+00 -1.289120e-01 1.493780e-01 -7.808370e-01 -Si 6.833550e+00 9.552200e+00 9.491500e+00 -3.017510e-01 -1.152670e+00 3.405430e-02 -Si 1.326630e+00 9.511370e+00 9.490640e+00 5.823740e-01 9.375390e-02 -4.019500e-01 -Si 5.409750e+00 -1.632000e-02 -6.128370e-02 9.021780e-03 4.345270e-03 1.102200e+00 -Si 8.068680e+00 2.695200e+00 -3.486550e-03 1.481280e+00 -2.927310e-01 -1.068740e-02 -Si 8.102050e+00 7.575940e-03 2.726610e+00 5.326000e-01 3.642760e-03 -2.592650e-01 -Si 2.007750e-02 -7.739440e-03 1.177630e-02 1.485210e-01 3.016870e-01 1.345580e-01 -Si 2.727950e+00 2.724850e+00 4.133380e-03 5.846620e-01 -2.048170e-01 4.205950e-01 -Si 5.456490e+00 5.427040e+00 2.412280e-02 1.046730e-01 5.064390e-01 3.106690e-01 -Si 8.228230e+00 8.188090e+00 -1.699670e-03 -8.538680e-01 -3.692330e-02 -1.805260e-01 -Si 2.717100e+00 -3.698310e-02 2.754340e+00 -5.034260e-02 7.135600e-01 1.082170e-01 -Si 5.442890e+00 2.709050e+00 2.713980e+00 -4.311720e-01 5.812320e-02 1.092390e-01 -Si 8.180840e+00 5.413420e+00 2.667630e+00 -5.875320e-02 6.479540e-01 1.279900e-01 -Si 5.417080e+00 8.770610e-03 5.469650e+00 -1.164160e-01 -3.086600e-01 -4.237800e-01 -Si 8.105320e+00 2.772970e+00 5.431040e+00 1.940910e-01 -8.602920e-01 -1.553930e-01 -Si 8.152500e+00 3.947220e-04 8.144410e+00 1.469340e-02 3.559710e-01 -3.408870e-01 -Si 1.047830e-02 5.431130e+00 -2.584400e-02 1.408410e-01 2.048200e-01 4.331590e-01 -Si 2.695150e+00 8.144610e+00 -2.203880e-02 1.601150e-01 1.287010e-01 4.883270e-01 -Si -1.012270e-02 2.738110e+00 2.680320e+00 4.446360e-01 -5.608880e-01 5.293270e-01 -Si 2.678020e+00 5.449930e+00 2.707440e+00 1.197550e-01 -1.834330e-01 3.185820e-01 -Si 5.452980e+00 8.156540e+00 2.700280e+00 -6.404090e-01 1.559880e-01 4.462690e-01 -Si -6.160730e-03 1.764570e-03 5.420160e+00 -2.135930e-01 -1.425880e-01 3.923500e-02 -Si 2.723180e+00 2.738330e+00 5.408780e+00 -3.127310e-01 -6.041740e-01 7.295600e-01 -Si 5.426800e+00 5.434140e+00 5.404480e+00 -7.528580e-02 -1.822410e-01 -4.716450e-02 -Si 8.187070e+00 8.072240e+00 5.442440e+00 -9.657190e-01 1.092830e+00 -5.608280e-01 -Si 2.727970e+00 5.299430e-02 8.110430e+00 -5.682370e-01 -1.222600e+00 6.116550e-01 -Si 5.407440e+00 2.754130e+00 8.155570e+00 2.653880e-01 -6.437430e-01 8.874920e-02 -Si 8.152950e+00 5.450690e+00 8.208790e+00 -3.728010e-01 -5.372350e-01 -8.583030e-01 -Si 3.192940e-02 8.144380e+00 2.725150e+00 -6.312840e-01 5.580240e-01 3.462130e-02 -Si -2.829950e-02 5.420540e+00 5.442240e+00 5.884380e-01 1.505540e-01 -2.691940e-01 -Si 2.749770e+00 8.124610e+00 5.462360e+00 -6.745840e-01 1.361860e-01 -5.627350e-01 -Si -2.853550e-02 2.679600e+00 8.178760e+00 5.239730e-01 6.683070e-01 -5.374120e-01 -Si 2.754280e+00 5.375310e+00 8.091270e+00 -7.101240e-01 7.640500e-01 1.091590e+00 -Si 5.460080e+00 8.121160e+00 8.147050e+00 -3.357350e-01 5.011700e-01 3.143130e-01 -Si -4.727980e-02 8.125810e+00 8.156690e+00 7.106310e-01 4.148100e-01 -5.491250e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967715e+02 stress="-5.219843e+02 -6.667840e+02 -6.727832e+02 5.971311e+02 -1.527830e+03 -1.792434e+03" pbc="T T T" -Si 6.756980e+00 1.336340e+00 1.346320e+00 -3.786250e-01 -2.028020e-01 -7.571350e-02 -Si 9.542070e+00 4.031610e+00 1.314830e+00 -7.875340e-01 3.542720e-01 -3.052760e-01 -Si 9.489840e+00 1.369170e+00 4.049100e+00 -2.077950e-01 2.438860e-01 4.539660e-01 -Si 1.388080e+00 1.363440e+00 1.382570e+00 -1.751440e-01 -2.897720e-01 -1.466090e-01 -Si 4.087680e+00 4.126000e+00 1.393790e+00 -2.095080e-01 -7.121180e-01 -2.582530e-01 -Si 6.811030e+00 6.874380e+00 1.375230e+00 3.593950e-01 -9.766900e-01 -6.527150e-01 -Si 9.505010e+00 9.538520e+00 1.365690e+00 4.190820e-01 -1.983950e-01 6.173010e-01 -Si 4.074340e+00 1.356950e+00 4.103790e+00 1.501430e-01 -1.573380e-01 -4.010520e-01 -Si 6.797900e+00 4.104870e+00 4.019220e+00 -1.444520e-01 -1.568630e-01 2.495730e-01 -Si 9.531440e+00 6.774350e+00 4.060060e+00 -1.616170e-01 -2.623770e-01 -1.445400e-01 -Si 6.742690e+00 1.387350e+00 6.804110e+00 9.148730e-01 5.529460e-03 -3.477690e-02 -Si 9.461580e+00 4.110750e+00 6.784240e+00 4.030200e-01 -6.831060e-01 8.997410e-01 -Si 9.535740e+00 1.312860e+00 9.516850e+00 -9.693650e-01 4.334950e-01 1.561750e-01 -Si 1.323580e+00 6.813170e+00 1.371140e+00 4.134830e-01 -3.270610e-01 -6.279550e-01 -Si 4.033840e+00 9.509910e+00 1.380420e+00 5.426070e-01 -3.688830e-01 -8.362650e-01 -Si 1.349900e+00 4.055620e+00 4.094590e+00 -2.515250e-01 5.453990e-01 -4.883790e-01 -Si 4.069920e+00 6.780590e+00 4.041910e+00 5.373520e-02 3.249320e-01 2.910540e-01 -Si 6.776450e+00 9.499670e+00 4.088540e+00 4.078280e-01 -3.320560e-01 4.859130e-01 -Si 1.356610e+00 1.346400e+00 6.789250e+00 -1.512340e-01 7.808760e-01 -4.191300e-01 -Si 4.079680e+00 4.045580e+00 6.784130e+00 1.946580e-01 4.955020e-01 -6.170630e-01 -Si 6.787590e+00 6.761100e+00 6.783960e+00 1.353760e-01 -4.725330e-02 2.161620e-01 -Si 9.493380e+00 9.504890e+00 6.774210e+00 1.344540e-01 -1.331380e-01 8.362840e-02 -Si 4.081070e+00 1.338220e+00 9.463920e+00 -2.732380e-01 8.247540e-01 3.609040e-01 -Si 6.778960e+00 4.051800e+00 9.524620e+00 -7.937890e-02 4.711760e-01 -2.869950e-02 -Si 9.517170e+00 6.788500e+00 9.484130e+00 -7.619560e-02 1.281750e-01 7.007100e-01 -Si 1.373470e+00 9.485600e+00 4.105120e+00 2.679170e-02 -6.168640e-02 5.140790e-04 -Si 1.344440e+00 6.800840e+00 6.781960e+00 5.720520e-02 -5.761630e-01 2.634920e-01 -Si 4.059590e+00 9.490420e+00 6.791150e+00 5.902210e-01 1.073200e-01 3.295760e-01 -Si 1.389450e+00 4.062350e+00 9.552810e+00 -2.345470e-01 -1.315320e-01 -1.102450e+00 -Si 4.082200e+00 6.756710e+00 9.536650e+00 -1.313810e-01 9.547040e-02 -7.035230e-01 -Si 6.827240e+00 9.538190e+00 9.507080e+00 -2.943260e-01 -8.496980e-01 -2.212230e-01 -Si 1.327580e+00 9.516560e+00 9.475480e+00 4.570800e-01 1.228860e-01 -1.889790e-01 -Si 5.395480e+00 -1.742310e-02 -6.025530e-02 2.210190e-01 1.622990e-02 9.951870e-01 -Si 8.078560e+00 2.680950e+00 -1.301960e-03 1.360630e+00 -1.676210e-01 -1.226120e-01 -Si 8.098840e+00 9.571860e-03 2.734290e+00 4.577430e-01 -1.310610e-01 -3.374890e-01 -Si 1.447940e-02 -1.063630e-02 1.031710e-02 2.395580e-01 2.928120e-01 2.248770e-01 -Si 2.745450e+00 2.721970e+00 1.377790e-02 3.618070e-01 -1.911920e-01 2.270940e-01 -Si 5.458120e+00 5.429220e+00 3.090560e-02 1.286210e-01 4.885500e-01 1.471450e-01 -Si 8.219790e+00 8.192580e+00 3.450620e-03 -7.604120e-01 -2.570110e-01 -1.935360e-01 -Si 2.726120e+00 -4.414760e-02 2.744590e+00 -2.341180e-01 8.671670e-01 2.086440e-01 -Si 5.438860e+00 2.703220e+00 2.711230e+00 -3.132500e-01 2.139230e-01 1.305500e-01 -Si 8.183770e+00 5.412840e+00 2.653500e+00 -4.920280e-02 5.523560e-01 2.924490e-01 -Si 5.441770e+00 3.649720e-03 5.464300e+00 -4.344950e-01 -1.707390e-01 -2.557600e-01 -Si 8.116730e+00 2.770040e+00 5.422860e+00 2.207000e-02 -6.766600e-01 -1.062870e-01 -Si 8.151830e+00 -8.375150e-03 8.136400e+00 -6.999250e-02 5.619020e-01 -1.716550e-01 -Si 1.187570e-02 5.430700e+00 -2.964080e-02 -1.348530e-02 1.051620e-01 4.510480e-01 -Si 2.679600e+00 8.152990e+00 -2.742680e-02 2.120710e-01 -4.584770e-02 4.301100e-01 -Si -1.531610e-02 2.730000e+00 2.695250e+00 5.388610e-01 -4.607990e-01 3.468900e-01 -Si 2.681910e+00 5.460500e+00 2.716360e+00 9.402220e-03 -3.384530e-01 1.596940e-01 -Si 5.439540e+00 8.160490e+00 2.711180e+00 -4.538740e-01 2.238770e-01 2.308970e-01 -Si -3.155010e-03 7.946400e-03 5.420510e+00 -8.596750e-02 -1.161860e-01 1.978230e-03 -Si 2.719670e+00 2.739670e+00 5.414270e+00 -1.869250e-01 -7.081380e-01 5.385720e-01 -Si 5.419930e+00 5.440200e+00 5.396780e+00 1.251230e-01 -4.053890e-01 2.003400e-01 -Si 8.180890e+00 8.086020e+00 5.453410e+00 -6.254240e-01 7.683700e-01 -6.317160e-01 -Si 2.722150e+00 5.445710e-02 8.106580e+00 -3.282530e-01 -1.239490e+00 4.454970e-01 -Si 5.415510e+00 2.749000e+00 8.153040e+00 7.863960e-02 -5.107700e-01 6.935750e-02 -Si 8.141820e+00 5.451490e+00 8.208720e+00 -3.212990e-01 -4.475350e-01 -7.761210e-01 -Si 3.446150e-02 8.143230e+00 2.726460e+00 -7.610480e-01 5.401390e-01 4.159470e-02 -Si -2.903720e-02 5.412090e+00 5.447030e+00 5.232420e-01 3.134850e-01 -2.428320e-01 -Si 2.746290e+00 8.120720e+00 5.454950e+00 -4.166340e-01 1.380850e-01 -4.549190e-01 -Si -1.507550e-02 2.684610e+00 8.179080e+00 2.181000e-01 8.157030e-01 -4.743290e-01 -Si 2.739470e+00 5.380410e+00 8.097280e+00 -4.414450e-01 7.349610e-01 9.581250e-01 -Si 5.461760e+00 8.118470e+00 8.151530e+00 -3.377490e-01 4.368650e-01 2.632730e-01 -Si -4.259830e-02 8.136830e+00 8.149720e+00 6.026000e-01 3.305630e-01 -4.521710e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969407e+02 stress="-2.767793e+02 -3.337216e+02 -3.914604e+02 1.206860e+02 -1.094926e+03 -6.414701e+02" pbc="T T T" -Si 6.757450e+00 1.331920e+00 1.337670e+00 -3.690520e-01 -1.773310e-01 1.122270e-01 -Si 9.537660e+00 4.015830e+00 1.312360e+00 -5.325720e-01 5.150180e-01 -1.678790e-01 -Si 9.487520e+00 1.364970e+00 4.048880e+00 -1.068070e-01 1.490440e-01 4.966800e-01 -Si 1.383460e+00 1.369660e+00 1.386430e+00 -5.237910e-02 -4.243090e-01 -1.589980e-01 -Si 4.079710e+00 4.128770e+00 1.390520e+00 5.706240e-03 -6.290010e-01 -2.813960e-02 -Si 6.814730e+00 6.870150e+00 1.379530e+00 1.194790e-01 -7.372450e-01 -5.477030e-01 -Si 9.491820e+00 9.531240e+00 1.373380e+00 5.554480e-01 -4.880480e-02 4.777250e-01 -Si 4.081850e+00 1.343380e+00 4.102770e+00 4.954070e-02 -1.572590e-02 -3.071010e-01 -Si 6.802490e+00 4.112820e+00 4.022360e+00 -1.931930e-01 -3.268000e-01 8.098940e-02 -Si 9.526110e+00 6.761970e+00 4.058000e+00 -1.531650e-01 7.676380e-02 7.445350e-03 -Si 6.746500e+00 1.408800e+00 6.795680e+00 1.005480e+00 -4.438830e-01 -3.222180e-02 -Si 9.443220e+00 4.117810e+00 6.798630e+00 7.723040e-01 -8.622850e-01 6.036900e-01 -Si 9.533570e+00 1.315300e+00 9.520240e+00 -7.298470e-01 3.012040e-01 -1.449440e-01 -Si 1.318730e+00 6.804930e+00 1.361210e+00 4.591340e-01 -1.045470e-01 -3.555860e-01 -Si 4.023870e+00 9.509270e+00 1.354800e+00 5.599360e-01 -4.019760e-01 -3.488880e-01 -Si 1.347500e+00 4.058290e+00 4.089820e+00 -1.336330e-01 4.281650e-01 -2.829100e-01 -Si 4.085440e+00 6.773740e+00 4.045380e+00 -3.415720e-01 4.935100e-01 2.921590e-01 -Si 6.784820e+00 9.490570e+00 4.109550e+00 2.382050e-01 -1.092160e-01 -3.429990e-02 -Si 1.358440e+00 1.364630e+00 6.789400e+00 -1.994640e-01 3.883900e-01 -3.727020e-01 -Si 4.076710e+00 4.042270e+00 6.778660e+00 1.412930e-01 6.514330e-01 -3.389850e-01 -Si 6.791190e+00 6.759570e+00 6.783990e+00 -9.534530e-02 8.328090e-02 1.859120e-01 -Si 9.510620e+00 9.511530e+00 6.773730e+00 -1.299240e-01 -1.294520e-01 1.442080e-02 -Si 4.081940e+00 1.341710e+00 9.453680e+00 -2.609560e-01 6.076410e-01 5.071810e-01 -Si 6.784160e+00 4.044720e+00 9.520680e+00 -1.079560e-01 4.597910e-01 2.000360e-01 -Si 9.513340e+00 6.795920e+00 9.481990e+00 -6.899750e-02 1.076130e-01 6.221570e-01 -Si 1.381940e+00 9.486800e+00 4.106340e+00 -1.289600e-01 2.198050e-02 -1.357410e-01 -Si 1.339390e+00 6.808400e+00 6.788470e+00 9.507800e-02 -6.496180e-01 5.876850e-02 -Si 4.079630e+00 9.487670e+00 6.787900e+00 2.348850e-01 1.408300e-01 2.633210e-01 -Si 1.399790e+00 4.063810e+00 9.552790e+00 -2.913380e-01 -1.940050e-01 -8.397200e-01 -Si 4.075390e+00 6.762690e+00 9.530890e+00 -1.101870e-01 9.282010e-02 -4.482230e-01 -Si 6.818410e+00 9.517050e+00 9.520780e+00 -2.716000e-01 -3.323570e-01 -4.261070e-01 -Si 1.332390e+00 9.522750e+00 9.458770e+00 2.417130e-01 8.122990e-02 1.367630e-01 -Si 5.383100e+00 -1.839200e-02 -5.085130e-02 4.098140e-01 2.107670e-02 6.491200e-01 -Si 8.099880e+00 2.665310e+00 -1.504080e-04 9.137470e-01 3.351010e-02 -2.064670e-01 -Si 8.099510e+00 1.045490e-02 2.739150e+00 3.066570e-01 -2.478070e-01 -3.171330e-01 -Si 1.088050e-02 -1.106120e-02 1.073530e-02 2.495360e-01 2.242750e-01 2.399080e-01 -Si 2.765940e+00 2.717490e+00 2.531960e-02 -2.520710e-02 -1.273080e-01 -4.059070e-02 -Si 5.460800e+00 5.435510e+00 3.889160e-02 6.017900e-02 3.561060e-01 -1.004460e-01 -Si 8.204910e+00 8.194880e+00 6.987160e-03 -5.316040e-01 -4.433740e-01 -1.389580e-01 -Si 2.733180e+00 -4.400930e-02 2.736550e+00 -3.471050e-01 8.188360e-01 2.004900e-01 -Si 5.432190e+00 2.699200e+00 2.709580e+00 -1.383770e-01 3.296010e-01 1.211620e-01 -Si 8.186260e+00 5.416920e+00 2.641860e+00 -6.736780e-02 3.300460e-01 4.191090e-01 -Si 5.462850e+00 -2.909610e-03 5.456800e+00 -6.033450e-01 6.426100e-03 -3.315330e-02 -Si 8.128360e+00 2.761400e+00 5.413810e+00 -1.179660e-01 -3.414600e-01 7.535540e-03 -Si 8.150550e+00 -1.243790e-02 8.126950e+00 -1.493090e-01 6.028790e-01 5.794950e-02 -Si 1.315980e-02 5.431130e+00 -2.964860e-02 -1.644720e-01 -5.885420e-02 3.508220e-01 -Si 2.665870e+00 8.160960e+00 -2.922800e-02 2.729340e-01 -2.332560e-01 2.229950e-01 -Si -1.599340e-02 2.718020e+00 2.713100e+00 4.772980e-01 -2.479790e-01 6.705590e-02 -Si 2.685910e+00 5.468210e+00 2.726610e+00 -5.433590e-02 -4.355790e-01 -6.610390e-02 -Si 5.422310e+00 8.166290e+00 2.724010e+00 -1.073900e-01 1.973090e-01 -5.951910e-02 -Si -8.824230e-04 1.315830e-02 5.420890e+00 4.899710e-02 -5.104900e-02 -2.367650e-02 -Si 2.714590e+00 2.735070e+00 5.424270e+00 -1.545910e-02 -6.266640e-01 1.639290e-01 -Si 5.414140e+00 5.442870e+00 5.390780e+00 3.373910e-01 -5.039250e-01 4.051570e-01 -Si 8.169440e+00 8.106270e+00 5.459050e+00 -1.433850e-01 2.663140e-01 -5.625130e-01 -Si 2.713570e+00 4.548850e-02 8.106480e+00 -1.468230e-02 -9.586560e-01 1.835350e-01 -Si 5.424260e+00 2.739560e+00 8.151070e+00 -8.920610e-02 -2.463660e-01 -3.033610e-03 -Si 8.128010e+00 5.448510e+00 8.202090e+00 -1.690860e-01 -2.749160e-01 -5.379280e-01 -Si 3.059160e-02 8.146600e+00 2.728110e+00 -7.038680e-01 3.558360e-01 4.135410e-02 -Si -2.537040e-02 5.406270e+00 5.449790e+00 3.333000e-01 3.910530e-01 -1.380610e-01 -Si 2.739280e+00 8.118000e+00 5.443750e+00 -8.316320e-02 1.176490e-01 -1.985080e-01 -Si 2.155490e-04 2.696480e+00 8.175400e+00 -1.462490e-01 7.572980e-01 -3.026200e-01 -Si 2.720940e+00 5.391730e+00 8.111380e+00 -6.882440e-02 5.619460e-01 6.210300e-01 -Si 5.460580e+00 8.119450e+00 8.158210e+00 -2.828720e-01 2.509400e-01 1.321500e-01 -Si -3.280010e-02 8.150640e+00 8.138960e+00 4.121620e-01 1.639340e-01 -2.439160e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969796e+02 stress="-1.771087e+02 -1.565932e+02 -2.017003e+02 -3.928159e+02 -2.545125e+02 7.732311e+02" pbc="T T T" -Si 6.754850e+00 1.326040e+00 1.329990e+00 -2.267410e-01 -7.066400e-02 3.098390e-01 -Si 9.528740e+00 4.004410e+00 1.308520e+00 -1.632110e-01 5.931550e-01 7.683790e-02 -Si 9.484310e+00 1.362020e+00 4.052860e+00 2.414420e-02 7.749090e-03 4.434780e-01 -Si 1.378410e+00 1.372300e+00 1.388940e+00 8.532490e-02 -4.560160e-01 -1.630440e-01 -Si 4.071790e+00 4.126220e+00 1.386990e+00 2.253460e-01 -4.369290e-01 1.740020e-01 -Si 6.819420e+00 6.859660e+00 1.379230e+00 -1.709620e-01 -3.855700e-01 -3.126770e-01 -Si 9.483320e+00 9.523540e+00 1.385070e+00 5.665090e-01 9.984940e-02 1.909710e-01 -Si 4.089760e+00 1.329700e+00 4.099160e+00 -7.192150e-02 1.635210e-01 -1.613060e-01 -Si 6.805460e+00 4.117990e+00 4.026200e+00 -1.926510e-01 -4.570470e-01 -7.842230e-02 -Si 9.519470e+00 6.750260e+00 4.056020e+00 -1.358000e-01 4.345140e-01 1.779680e-01 -Si 6.758790e+00 1.426470e+00 6.786960e+00 8.699640e-01 -8.399980e-01 -4.820310e-02 -Si 9.431390e+00 4.117600e+00 6.818080e+00 9.985980e-01 -8.627080e-01 1.230980e-01 -Si 9.525270e+00 1.320330e+00 9.522390e+00 -3.010280e-01 1.592880e-01 -4.467800e-01 -Si 1.317750e+00 6.795810e+00 1.348310e+00 4.032580e-01 1.347390e-01 1.698970e-02 -Si 4.018630e+00 9.505270e+00 1.326260e+00 4.589180e-01 -3.165580e-01 2.372140e-01 -Si 1.343980e+00 4.064560e+00 4.082670e+00 3.354010e-02 2.033110e-01 -3.678700e-03 -Si 4.098090e+00 6.771030e+00 4.051320e+00 -6.585090e-01 5.339520e-01 2.523700e-01 -Si 6.795180e+00 9.480570e+00 4.130250e+00 -8.569630e-04 1.698350e-01 -5.815540e-01 -Si 1.358570e+00 1.386110e+00 6.786430e+00 -2.277790e-01 -1.141220e-01 -2.115690e-01 -Si 4.074900e+00 4.044470e+00 6.770360e+00 2.186160e-02 6.805570e-01 5.472220e-02 -Si 6.793970e+00 6.758770e+00 6.785580e+00 -3.183000e-01 2.284170e-01 1.037800e-01 -Si 9.526750e+00 9.517090e+00 6.773350e+00 -3.831400e-01 -7.137760e-02 -6.865190e-02 -Si 4.080600e+00 1.350290e+00 9.447760e+00 -2.036420e-01 2.150200e-01 5.914260e-01 -Si 6.788450e+00 4.041530e+00 9.518440e+00 -1.059120e-01 3.606700e-01 3.885470e-01 -Si 9.508930e+00 6.804240e+00 9.485090e+00 -5.691540e-02 5.642760e-02 3.972070e-01 -Si 1.389300e+00 9.488220e+00 4.106400e+00 -2.934620e-01 1.338240e-01 -2.710140e-01 -Si 1.335170e+00 6.810480e+00 6.795480e+00 1.552940e-01 -5.889790e-01 -1.570830e-01 -Si 4.101660e+00 9.486080e+00 6.786880e+00 -1.767700e-01 1.179590e-01 1.433480e-01 -Si 1.407650e+00 4.063640e+00 9.545670e+00 -3.145910e-01 -1.961850e-01 -4.149520e-01 -Si 4.067660e+00 6.769480e+00 9.521360e+00 -5.850810e-02 1.146520e-01 -8.816280e-02 -Si 6.807270e+00 9.493110e+00 9.530890e+00 -2.155800e-01 2.773920e-01 -5.575850e-01 -Si 1.339250e+00 9.529610e+00 9.443260e+00 -4.087600e-03 -1.143000e-02 4.887550e-01 -Si 5.374200e+00 -1.919060e-02 -3.598210e-02 5.345440e-01 1.159230e-02 1.506470e-01 -Si 8.128900e+00 2.649990e+00 -7.365260e-04 2.492310e-01 2.629980e-01 -2.402570e-01 -Si 8.102790e+00 9.245630e-03 2.741330e+00 1.267070e-01 -3.142210e-01 -2.205780e-01 -Si 9.370060e-03 -9.583930e-03 1.315950e-02 1.834290e-01 1.221860e-01 1.789520e-01 -Si 2.786160e+00 2.711940e+00 3.651470e-02 -4.862540e-01 -2.717870e-02 -3.058490e-01 -Si 5.463930e+00 5.444800e+00 4.600580e-02 -8.837270e-02 1.433360e-01 -3.605200e-01 -Si 8.185530e+00 8.193440e+00 9.362570e-03 -2.168130e-01 -5.375120e-01 -3.934340e-02 -Si 2.737320e+00 -3.697380e-02 2.730180e+00 -3.686550e-01 5.820110e-01 1.151230e-01 -Si 5.424340e+00 2.697950e+00 2.708950e+00 5.868120e-02 3.703160e-01 9.659900e-02 -Si 8.188150e+00 5.423780e+00 2.633790e+00 -1.144900e-01 4.492330e-02 5.009910e-01 -Si 5.478850e+00 -9.414590e-03 5.449010e+00 -6.166270e-01 1.824110e-01 1.893040e-01 -Si 8.139010e+00 2.749880e+00 5.404850e+00 -1.973980e-01 5.955930e-02 1.529140e-01 -Si 8.148020e+00 -1.144520e-02 8.118010e+00 -1.970450e-01 4.738090e-01 2.990200e-01 -Si 1.306540e-02 5.431050e+00 -2.669990e-02 -2.682810e-01 -2.285380e-01 1.717860e-01 -Si 2.654500e+00 8.166960e+00 -2.917010e-02 3.378970e-01 -3.826510e-01 -6.155540e-02 -Si -1.265640e-02 2.703950e+00 2.731490e+00 2.973190e-01 2.803110e-02 -2.550850e-01 -Si 2.689470e+00 5.472240e+00 2.736290e+00 -7.335080e-02 -4.566420e-01 -3.011700e-01 -Si 5.404210e+00 8.173730e+00 2.736320e+00 3.129350e-01 8.115220e-02 -3.525300e-01 -Si 1.789940e-03 1.793150e-02 5.421080e+00 1.547240e-01 1.407400e-02 -3.266100e-02 -Si 2.709390e+00 2.725200e+00 5.435610e+00 1.691460e-01 -3.827320e-01 -2.894220e-01 -Si 5.411220e+00 5.441320e+00 5.388190e+00 5.053420e-01 -4.586430e-01 5.179570e-01 -Si 8.156760e+00 8.128770e+00 5.459940e+00 3.448160e-01 -2.891110e-01 -3.902200e-01 -Si 2.704860e+00 2.844260e-02 8.107940e+00 2.940700e-01 -4.603910e-01 -9.698650e-02 -Si 5.432280e+00 2.728070e+00 8.149060e+00 -2.019940e-01 8.905870e-02 -9.811980e-02 -Si 8.112800e+00 5.443190e+00 8.190920e+00 6.537450e-02 -6.720330e-02 -2.009520e-01 -Si 2.079650e-02 8.152950e+00 2.730120e+00 -4.796230e-01 6.642330e-02 3.626020e-02 -Si -1.889870e-02 5.403740e+00 5.451380e+00 6.316570e-02 3.714050e-01 -2.389240e-03 -Si 2.731540e+00 8.116300e+00 5.430900e+00 2.277740e-01 1.030400e-01 1.479330e-01 -Si 1.427920e-02 2.714690e+00 8.169180e+00 -4.710570e-01 4.841530e-01 -5.847770e-02 -Si 2.701840e+00 5.407790e+00 8.130720e+00 3.291170e-01 2.828550e-01 1.594200e-01 -Si 5.457000e+00 8.122540e+00 8.165990e+00 -2.002380e-01 1.315320e-02 -4.944950e-02 -Si -1.950360e-02 8.165810e+00 8.126150e+00 1.635370e-01 -5.891260e-02 3.278770e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968034e+02 stress="-2.953114e+02 -2.804049e+02 -2.414714e+02 -7.411324e+02 7.036820e+02 1.975151e+03" pbc="T T T" -Si 6.750360e+00 1.319590e+00 1.324950e+00 -5.199450e-03 8.776610e-02 4.674830e-01 -Si 9.518450e+00 3.998010e+00 1.305360e+00 2.250710e-01 5.789880e-01 3.471430e-01 -Si 9.481300e+00 1.359140e+00 4.060580e+00 1.458820e-01 -1.237500e-01 3.047250e-01 -Si 1.374070e+00 1.371110e+00 1.390040e+00 1.980920e-01 -3.816270e-01 -1.692360e-01 -Si 4.065770e+00 4.119950e+00 1.384880e+00 4.013780e-01 -1.959010e-01 2.835580e-01 -Si 6.822650e+00 6.845880e+00 1.376280e+00 -4.455510e-01 -1.969580e-02 -2.736670e-02 -Si 9.479600e+00 9.516670e+00 1.398350e+00 4.685130e-01 2.048800e-01 -1.716070e-01 -Si 4.097070e+00 1.317430e+00 4.094160e+00 -1.797780e-01 3.481020e-01 -1.503440e-02 -Si 6.806800e+00 4.119280e+00 4.029400e+00 -1.496010e-01 -5.238670e-01 -1.880770e-01 -Si 9.511690e+00 6.742220e+00 4.055540e+00 -9.412060e-02 7.040770e-01 3.185040e-01 -Si 6.778420e+00 1.437040e+00 6.777830e+00 5.440140e-01 -1.091890e+00 -4.790710e-02 -Si 9.428000e+00 4.110110e+00 6.838530e+00 1.036830e+00 -6.721820e-01 -4.195840e-01 -Si 9.514430e+00 1.326740e+00 9.520780e+00 2.002760e-01 3.649160e-02 -6.564990e-01 -Si 1.320170e+00 6.787810e+00 1.335560e+00 2.577870e-01 3.268460e-01 3.909920e-01 -Si 4.017270e+00 9.498600e+00 1.299730e+00 2.899010e-01 -1.478350e-01 7.891480e-01 -Si 1.340750e+00 4.072550e+00 4.075480e+00 1.962070e-01 -5.945570e-02 2.721140e-01 -Si 4.105190e+00 6.772820e+00 4.059410e+00 -8.175820e-01 4.434810e-01 1.690450e-01 -Si 6.805540e+00 9.472010e+00 4.146040e+00 -2.425980e-01 4.206780e-01 -1.022970e+00 -Si 1.356770e+00 1.406640e+00 6.781700e+00 -2.137840e-01 -5.863560e-01 1.309990e-02 -Si 4.073270e+00 4.052420e+00 6.762520e+00 -1.176520e-01 5.779000e-01 4.502680e-01 -Si 6.794080e+00 6.759910e+00 6.788040e+00 -4.555030e-01 3.388350e-01 -2.691580e-03 -Si 9.539630e+00 9.522070e+00 6.772410e+00 -5.785280e-01 1.833240e-02 -1.306320e-01 -Si 4.077530e+00 1.360680e+00 9.446850e+00 -1.156190e-01 -2.287790e-01 5.814370e-01 -Si 6.791840e+00 4.041400e+00 9.519470e+00 -9.277770e-02 2.149920e-01 4.823970e-01 -Si 9.504030e+00 6.813020e+00 9.491540e+00 -3.134630e-02 -3.085280e-02 9.056430e-02 -Si 1.394160e+00 9.490770e+00 4.104160e+00 -4.190940e-01 2.241250e-01 -3.655070e-01 -Si 1.332290e+00 6.807570e+00 6.801160e+00 2.283890e-01 -4.178030e-01 -3.314990e-01 -Si 4.122190e+00 9.485480e+00 6.787070e+00 -5.502000e-01 4.861640e-02 9.130350e-03 -Si 1.412830e+00 4.061840e+00 9.535010e+00 -3.134650e-01 -1.333740e-01 5.038660e-02 -Si 4.059450e+00 6.777250e+00 9.511060e+00 2.261230e-02 1.245410e-01 2.743790e-01 -Si 6.794310e+00 9.471510e+00 9.536260e+00 -1.143590e-01 8.266770e-01 -6.059860e-01 -Si 1.346100e+00 9.536350e+00 9.431890e+00 -2.159140e-01 -1.230190e-01 7.735790e-01 -Si 5.369820e+00 -1.989570e-02 -1.983270e-02 5.684380e-01 -5.887440e-03 -3.664020e-01 -Si 8.160010e+00 2.636900e+00 -3.337550e-03 -4.743930e-01 4.651880e-01 -2.061210e-01 -Si 8.107180e+00 5.390730e-03 2.741650e+00 -2.934450e-02 -3.065730e-01 -9.010510e-02 -Si 9.398030e-03 -7.056970e-03 1.707860e-02 6.564150e-02 2.038530e-02 5.949430e-02 -Si 2.802230e+00 2.706170e+00 4.513430e-02 -9.091180e-01 8.488440e-02 -5.002140e-01 -Si 5.466270e+00 5.455310e+00 5.007120e-02 -2.776970e-01 -9.792910e-02 -5.545850e-01 -Si 8.164300e+00 8.187470e+00 1.140820e-02 1.165380e-01 -5.002750e-01 7.140200e-02 -Si 2.738360e+00 -2.503100e-02 2.724770e+00 -3.030170e-01 2.181030e-01 -6.940030e-04 -Si 5.416990e+00 2.699830e+00 2.709160e+00 2.396340e-01 3.194980e-01 7.080810e-02 -Si 8.189040e+00 5.431040e+00 2.629990e+00 -1.811700e-01 -2.282990e-01 5.412940e-01 -Si 5.489640e+00 -1.438240e-02 5.442810e+00 -5.152170e-01 3.170380e-01 3.526140e-01 -Si 8.148020e+00 2.738850e+00 5.397200e+00 -2.047220e-01 4.185400e-01 2.871050e-01 -Si 8.143830e+00 -6.472230e-03 8.111610e+00 -1.903280e-01 2.208670e-01 4.931180e-01 -Si 1.072060e-02 5.429050e+00 -2.229070e-02 -2.973760e-01 -3.406010e-01 -2.809560e-02 -Si 2.646010e+00 8.169730e+00 -2.962230e-02 3.910230e-01 -4.542380e-01 -3.197760e-01 -Si -6.803200e-03 2.690130e+00 2.747700e+00 6.500740e-02 3.005620e-01 -5.470570e-01 -Si 2.692430e+00 5.472390e+00 2.743410e+00 -5.784690e-02 -4.018690e-01 -4.819360e-01 -Si 5.388770e+00 8.181820e+00 2.745660e+00 6.906060e-01 -9.287020e-02 -5.795550e-01 -Si 5.750060e-03 2.280020e-02 5.421000e+00 2.031980e-01 4.415210e-02 -2.432530e-02 -Si 2.705620e+00 2.712120e+00 5.444510e+00 3.284730e-01 -4.097120e-02 -6.871450e-01 -Si 5.412560e+00 5.435910e+00 5.389970e+00 5.749820e-01 -2.917270e-01 5.140990e-01 -Si 8.146960e+00 8.148850e+00 5.457510e+00 7.032950e-01 -7.591820e-01 -1.697910e-01 -Si 2.698620e+00 7.501450e-03 8.108620e+00 5.219110e-01 1.207100e-01 -3.123770e-01 -Si 5.438620e+00 2.717320e+00 8.146220e+00 -2.456730e-01 4.057570e-01 -1.771470e-01 -Si 8.098180e+00 5.437290e+00 8.178030e+00 3.366600e-01 1.250640e-01 1.580260e-01 -Si 6.957430e-03 8.159860e+00 2.732440e+00 -1.502090e-01 -2.403670e-01 2.449160e-02 -Si -1.189460e-02 5.404340e+00 5.452940e+00 -2.208050e-01 2.693560e-01 1.106800e-01 -Si 2.725690e+00 8.115500e+00 5.419320e+00 4.304210e-01 1.185900e-01 4.936070e-01 -Si 2.438500e-02 2.736950e+00 8.162460e+00 -6.738270e-01 5.065560e-02 1.934330e-01 -Si 2.685520e+00 5.426250e+00 8.151420e+00 6.637520e-01 -3.937740e-02 -3.163410e-01 -Si 5.451690e+00 8.125780e+00 8.173330e+00 -1.215620e-01 -1.933440e-01 -2.378720e-01 -Si -4.820240e-03 8.180470e+00 8.113620e+00 -1.095590e-01 -2.947830e-01 3.160130e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965498e+02 stress="-4.992529e+02 -5.576981e+02 -4.203585e+02 -7.849422e+02 1.412878e+03 2.562319e+03" pbc="T T T" -Si 6.745830e+00 1.313890e+00 1.323850e+00 2.296880e-01 2.506710e-01 5.400310e-01 -Si 9.510020e+00 3.996540e+00 1.305140e+00 5.253170e-01 4.885740e-01 5.559660e-01 -Si 9.479510e+00 1.355240e+00 4.070880e+00 2.304290e-01 -1.937330e-01 1.049830e-01 -Si 1.371390e+00 1.366690e+00 1.389690e+00 2.531310e-01 -2.280540e-01 -1.798020e-01 -Si 4.063140e+00 4.111990e+00 1.385130e+00 4.931090e-01 2.782920e-02 2.661970e-01 -Si 6.822120e+00 6.831860e+00 1.373070e+00 -6.377830e-01 2.621980e-01 2.181100e-01 -Si 9.479850e+00 9.511500e+00 1.410160e+00 2.996850e-01 2.354740e-01 -5.207310e-01 -Si 4.102860e+00 1.308130e+00 4.089000e+00 -2.423070e-01 4.982000e-01 8.696490e-02 -Si 6.806880e+00 4.116130e+00 4.031050e+00 -8.185790e-02 -5.145700e-01 -2.181590e-01 -Si 9.503120e+00 6.740100e+00 4.057750e+00 -1.669790e-02 8.041490e-01 3.880660e-01 -Si 6.802640e+00 1.438380e+00 6.768330e+00 1.054020e-01 -1.133890e+00 -2.162830e-04 -Si 9.433380e+00 4.096960e+00 6.855440e+00 8.914200e-01 -3.285540e-01 -8.839750e-01 -Si 9.505270e+00 1.333480e+00 9.513630e+00 6.337040e-01 -5.862050e-02 -7.051560e-01 -Si 1.324760e+00 6.782540e+00 1.326090e+00 5.925780e-02 4.248040e-01 6.650030e-01 -Si 4.018400e+00 9.490690e+00 1.279860e+00 1.155250e-01 4.846650e-02 1.182200e+00 -Si 1.339160e+00 4.080060e+00 4.070580e+00 3.021880e-01 -2.849450e-01 4.662270e-01 -Si 4.105400e+00 6.778340e+00 4.068910e+00 -7.817770e-01 2.545860e-01 5.033450e-02 -Si 6.813850e+00 9.466990e+00 4.153180e+00 -4.278230e-01 5.708490e-01 -1.253050e+00 -Si 1.353190e+00 1.422230e+00 6.777070e+00 -1.412720e-01 -9.104130e-01 2.314210e-01 -Si 4.070650e+00 4.065250e+00 6.758470e+00 -2.194090e-01 3.655650e-01 7.231520e-01 -Si 6.790380e+00 6.763900e+00 6.790500e+00 -4.497320e-01 3.767250e-01 -9.582910e-02 -Si 9.547600e+00 9.527190e+00 6.770380e+00 -6.819780e-01 9.898340e-02 -1.370600e-01 -Si 4.073470e+00 1.369160e+00 9.450850e+00 -1.283580e-02 -5.898310e-01 4.690090e-01 -Si 6.794420e+00 4.043120e+00 9.524540e+00 -8.680940e-02 7.162670e-02 4.474830e-01 -Si 9.498880e+00 6.821510e+00 9.498770e+00 1.239170e-02 -1.480070e-01 -2.099010e-01 -Si 1.395490e+00 9.495190e+00 4.098830e+00 -4.666340e-01 2.486200e-01 -3.850040e-01 -Si 1.331360e+00 6.801130e+00 6.804060e+00 2.936120e-01 -1.821910e-01 -4.230820e-01 -Si 4.138090e+00 9.485280e+00 6.787370e+00 -8.058650e-01 -3.501770e-02 -1.022300e-01 -Si 1.415320e+00 4.058930e+00 9.524730e+00 -3.017880e-01 -1.661650e-02 4.322880e-01 -Si 4.051440e+00 6.786060e+00 9.503060e+00 1.224400e-01 9.240800e-02 5.355000e-01 -Si 6.780400e+00 9.456870e+00 9.536480e+00 3.097180e-02 1.174340e+00 -5.713940e-01 -Si 1.351150e+00 9.542050e+00 9.427070e+00 -3.431440e-01 -2.194390e-01 9.178080e-01 -Si 5.370250e+00 -2.064640e-02 -6.738370e-03 5.071830e-01 -1.667430e-02 -7.556830e-01 -Si 8.187130e+00 2.627750e+00 -7.655800e-03 -1.083620e+00 5.952410e-01 -9.829300e-02 -Si 8.111360e+00 -1.038750e-03 2.741180e+00 -1.196580e-01 -2.175600e-01 2.568870e-02 -Si 9.978140e-03 -4.332440e-03 2.148900e-02 -6.842770e-02 -5.037010e-02 -8.745410e-02 -Si 2.810600e+00 2.701110e+00 4.953830e-02 -1.189070e+00 1.828470e-01 -5.825990e-01 -Si 5.466240e+00 5.464990e+00 4.946400e-02 -4.523540e-01 -3.138610e-01 -6.227520e-01 -Si 8.144030e+00 8.177310e+00 1.404630e-02 3.982150e-01 -3.261500e-01 1.529320e-01 -Si 2.736840e+00 -1.123740e-02 2.719370e+00 -1.782930e-01 -1.771570e-01 -9.984570e-02 -Si 5.411650e+00 2.704380e+00 2.709980e+00 3.713010e-01 1.853860e-01 5.142870e-02 -Si 8.188370e+00 5.436400e+00 2.630820e+00 -2.470700e-01 -4.208930e-01 5.478450e-01 -Si 5.496030e+00 -1.668130e-02 5.439550e+00 -3.672390e-01 3.764410e-01 4.097970e-01 -Si 8.155320e+00 2.731300e+00 5.391980e+00 -1.506500e-01 6.362300e-01 3.766320e-01 -Si 8.138060e+00 3.669000e-04 8.109370e+00 -1.124510e-01 -7.508960e-02 5.868540e-01 -Si 5.878810e-03 5.424190e+00 -1.809360e-02 -2.470890e-01 -3.458900e-01 -1.875750e-01 -Si 2.640870e+00 8.168670e+00 -3.272710e-02 4.153290e-01 -4.310530e-01 -4.475810e-01 -Si -3.750710e-04 2.678830e+00 2.759300e+00 -1.444920e-01 5.045390e-01 -7.394580e-01 -Si 2.694910e+00 5.469140e+00 2.746470e+00 -2.339010e-02 -2.897960e-01 -5.591760e-01 -Si 5.379150e+00 8.189100e+00 2.750100e+00 9.186020e-01 -2.803320e-01 -6.903940e-01 -Si 1.140460e-02 2.800980e-02 5.420710e+00 1.808850e-01 2.136840e-02 -2.829360e-03 -Si 2.704620e+00 2.698690e+00 5.447630e+00 4.277650e-01 3.129080e-01 -9.016150e-01 -Si 5.418750e+00 5.428050e+00 5.396080e+00 5.102970e-01 -5.581740e-02 3.984800e-01 -Si 8.143030e+00 8.162560e+00 5.453610e+00 8.352740e-01 -1.030040e+00 3.864100e-02 -Si 2.696760e+00 -1.244630e-02 8.106710e+00 6.169100e-01 6.421000e-01 -3.967010e-01 -Si 5.442890e+00 2.709980e+00 8.141890e+00 -2.261950e-01 6.105400e-01 -2.074410e-01 -Si 8.086440e+00 5.432420e+00 8.166460e+00 5.837280e-01 2.594030e-01 4.529220e-01 -Si -8.157760e-03 8.164750e+00 2.734960e+00 1.988410e-01 -4.770270e-01 2.635540e-03 -Si -6.743160e-03 5.407220e+00 5.455400e+00 -4.434350e-01 1.251980e-01 1.586730e-01 -Si 2.723410e+00 8.115750e+00 5.411910e+00 4.743390e-01 1.730690e-01 7.393610e-01 -Si 2.882420e-02 2.759600e+00 8.157360e+00 -7.086380e-01 -4.410300e-01 3.778960e-01 -Si 2.674800e+00 5.444400e+00 8.169480e+00 8.596640e-01 -3.337600e-01 -6.878110e-01 -Si 5.445310e+00 8.127420e+00 8.178670e+00 -7.089160e-02 -2.996290e-01 -3.863430e-01 -Si 8.933990e-03 8.192620e+00 8.103770e+00 -3.659360e-01 -4.933300e-01 5.386150e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.964455e+02 stress="-5.708836e+02 -7.035666e+02 -5.017431e+02 -5.286913e+02 1.602967e+03 2.351171e+03" pbc="T T T" -Si 6.743240e+00 1.310310e+00 1.327320e+00 4.172920e-01 3.658460e-01 5.052060e-01 -Si 9.505970e+00 3.999230e+00 1.309600e+00 6.483590e-01 3.549260e-01 6.353390e-01 -Si 9.479670e+00 1.349740e+00 4.082060e+00 2.667740e-01 -1.710790e-01 -1.204540e-01 -Si 1.370830e+00 1.360340e+00 1.387790e+00 2.314910e-01 -4.238390e-02 -1.899420e-01 -Si 4.064670e+00 4.104210e+00 1.387560e+00 4.734580e-01 1.794690e-01 1.268770e-01 -Si 6.816200e+00 6.819990e+00 1.371640e+00 -6.957050e-01 3.880360e-01 3.504570e-01 -Si 9.482670e+00 9.508300e+00 1.417570e+00 1.087870e-01 1.861050e-01 -7.706830e-01 -Si 4.106620e+00 1.303050e+00 4.084540e+00 -2.427240e-01 5.787360e-01 1.198120e-01 -Si 6.806250e+00 4.108610e+00 4.030890e+00 -1.111720e-02 -4.284900e-01 -1.567530e-01 -Si 9.494440e+00 6.744750e+00 4.063220e+00 9.376530e-02 7.017880e-01 3.655990e-01 -Si 6.827750e+00 1.430140e+00 6.758870e+00 -3.511060e-01 -9.477600e-01 1.083070e-01 -Si 9.446320e+00 4.081050e+00 6.864910e+00 6.051270e-01 9.324490e-02 -1.148390e+00 -Si 9.501410e+00 1.339730e+00 9.500570e+00 8.692260e-01 -1.314650e-01 -5.624110e-01 -Si 1.329870e+00 6.780850e+00 1.322200e+00 -1.411830e-01 4.062050e-01 7.623130e-01 -Si 4.020570e+00 9.483180e+00 1.269970e+00 -9.650650e-03 2.177320e-01 1.329750e+00 -Si 1.340100e+00 4.085190e+00 4.069580e+00 3.168520e-01 -4.172750e-01 5.240160e-01 -Si 4.099040e+00 6.786020e+00 4.078840e+00 -5.629290e-01 2.115910e-02 -8.738740e-02 -Si 6.818560e+00 9.466770e+00 4.149760e+00 -5.168570e-01 5.773460e-01 -1.218460e+00 -Si 1.348420e+00 1.430160e+00 6.774370e+00 -1.046420e-02 -1.019690e+00 3.742360e-01 -Si 4.066210e+00 4.081180e+00 6.760470e+00 -2.336970e-01 8.268990e-02 7.803370e-01 -Si 6.782930e+00 6.771070e+00 6.792160e+00 -2.870230e-01 3.223590e-01 -1.409720e-01 -Si 9.549800e+00 9.533130e+00 6.767230e+00 -6.761770e-01 1.278410e-01 -7.183910e-02 -Si 4.069310e+00 1.372720e+00 9.458830e+00 9.152810e-02 -7.654550e-01 2.725230e-01 -Si 6.796250e+00 4.045490e+00 9.533360e+00 -9.904840e-02 -2.554280e-02 2.798820e-01 -Si 9.493850e+00 6.828720e+00 9.504270e+00 6.995100e-02 -2.766370e-01 -4.160840e-01 -Si 1.392870e+00 9.501690e+00 4.090260e+00 -4.171900e-01 1.845050e-01 -3.100300e-01 -Si 1.332940e+00 6.793130e+00 6.803400e+00 3.231280e-01 6.336350e-02 -4.104030e-01 -Si 4.147170e+00 9.484800e+00 6.786820e+00 -8.982680e-01 -9.003020e-02 -1.638660e-01 -Si 1.415220e+00 4.055910e+00 9.518040e+00 -2.924500e-01 1.308350e-01 6.351570e-01 -Si 4.044490e+00 6.795630e+00 9.499520e+00 2.218890e-01 4.784330e-03 6.207410e-01 -Si 6.766770e+00 9.452110e+00 9.531850e+00 2.035820e-01 1.233480e+00 -4.618010e-01 -Si 1.353340e+00 9.545900e+00 9.430010e+00 -3.606450e-01 -2.732100e-01 8.826550e-01 -Si 5.374980e+00 -2.152760e-02 3.725510e-05 3.695190e-01 -1.003350e-02 -9.067850e-01 -Si 8.205140e+00 2.623650e+00 -1.277670e-02 -1.431080e+00 6.332080e-01 6.688790e-02 -Si 8.114580e+00 -9.288220e-03 2.740890e+00 -1.251500e-01 -6.108080e-02 8.709520e-02 -Si 9.986220e-03 -2.005410e-03 2.515490e-02 -1.806430e-01 -7.261300e-02 -2.252290e-01 -Si 2.808910e+00 2.697600e+00 4.902500e-02 -1.251060e+00 2.453280e-01 -5.446110e-01 -Si 5.462370e+00 5.472020e+00 4.361550e-02 -5.562890e-01 -4.622110e-01 -5.418420e-01 -Si 8.127100e+00 8.164420e+00 1.794970e-02 5.722260e-01 -5.055740e-02 1.672000e-01 -Si 2.733800e+00 1.086060e-03 2.713160e+00 -3.568620e-02 -5.010310e-01 -1.433540e-01 -Si 5.409460e+00 2.710490e+00 2.711250e+00 4.334920e-01 -1.384110e-03 3.902470e-02 -Si 8.185600e+00 5.438230e+00 2.636330e+00 -2.876950e-01 -4.870670e-01 5.261050e-01 -Si 5.499260e+00 -1.581400e-02 5.439730e+00 -2.408540e-01 3.425690e-01 3.415700e-01 -Si 8.161350e+00 2.729080e+00 5.389950e+00 -6.403740e-02 6.526340e-01 4.031790e-01 -Si 8.131380e+00 6.594220e-03 8.112080e+00 3.696740e-02 -3.254000e-01 5.495520e-01 -Si -1.040370e-03 5.416460e+00 -1.544400e-02 -1.344440e-01 -2.243630e-01 -2.588240e-01 -Si 2.639260e+00 8.163970e+00 -3.953390e-02 4.009800e-01 -3.190190e-01 -3.781590e-01 -Si 4.873540e-03 2.671790e+00 2.764640e+00 -2.688630e-01 5.950240e-01 -7.857180e-01 -Si 2.697180e+00 5.463410e+00 2.744820e+00 1.143700e-02 -1.497890e-01 -5.107840e-01 -Si 5.377270e+00 8.193990e+00 2.748710e+00 9.317950e-01 -4.368560e-01 -6.590160e-01 -Si 1.856430e-02 3.336700e-02 5.420410e+00 9.127510e-02 -5.140900e-02 2.353170e-02 -Si 2.707250e+00 2.687900e+00 5.443210e+00 4.436450e-01 5.985580e-01 -8.530390e-01 -Si 5.429220e+00 5.419710e+00 5.405560e+00 3.088220e-01 1.838860e-01 2.023670e-01 -Si 8.146090e+00 8.167600e+00 5.450000e+00 7.091080e-01 -1.038760e+00 1.827890e-01 -Si 2.700090e+00 -2.700520e-02 8.101510e+00 5.634450e-01 9.881040e-01 -3.210710e-01 -Si 5.445260e+00 2.707760e+00 8.135820e+00 -1.623700e-01 6.406940e-01 -1.696050e-01 -Si 8.079650e+00 5.429710e+00 8.158670e+00 7.481370e-01 3.088900e-01 6.073150e-01 -Si -2.161290e-02 8.165650e+00 2.737490e+00 4.816540e-01 -5.784620e-01 -2.967750e-02 -Si -5.309030e-03 5.411180e+00 5.459160e+00 -5.389240e-01 -9.314270e-03 1.197960e-01 -Si 2.725090e+00 8.117500e+00 5.410730e+00 3.536800e-01 2.549790e-01 8.056710e-01 -Si 2.729990e-02 2.778500e+00 8.155410e+00 -5.722510e-01 -8.720000e-01 4.370770e-01 -Si 2.671330e+00 5.459740e+00 8.181770e+00 8.766710e-01 -5.419480e-01 -8.638570e-01 -Si 5.438310e+00 8.126590e+00 8.180740e+00 -5.571060e-02 -2.714010e-01 -4.582880e-01 -Si 1.958780e-02 8.200590e+00 8.098450e+00 -5.627680e-01 -6.106070e-01 6.469680e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965762e+02 stress="-4.132435e+02 -5.713146e+02 -3.619329e+02 -1.007994e+02 1.224556e+03 1.445715e+03" pbc="T T T" -Si 6.744170e+00 1.309810e+00 1.335060e+00 5.114570e-01 3.944590e-01 3.694500e-01 -Si 9.507340e+00 4.004970e+00 1.319400e+00 5.562310e-01 2.131610e-01 5.553000e-01 -Si 9.482080e+00 1.342850e+00 4.092220e+00 2.578830e-01 -5.545420e-02 -3.306090e-01 -Si 1.372200e+00 1.353610e+00 1.384270e+00 1.316370e-01 1.257630e-01 -1.922820e-01 -Si 4.070180e+00 4.097900e+00 1.391040e+00 3.343720e-01 2.277380e-01 -9.337280e-02 -Si 6.804420e+00 6.811320e+00 1.373120e+00 -5.974440e-01 3.361660e-01 3.355700e-01 -Si 9.486430e+00 9.506650e+00 1.418480e+00 -5.651340e-02 7.917810e-02 -8.595580e-01 -Si 4.108330e+00 1.302880e+00 4.081060e+00 -1.870010e-01 5.701810e-01 8.383600e-02 -Si 6.805520e+00 4.097460e+00 4.029440e+00 4.346500e-02 -2.774720e-01 -1.254110e-02 -Si 9.486560e+00 6.755290e+00 4.071780e+00 2.166340e-01 4.193910e-01 2.549780e-01 -Si 6.849890e+00 1.413900e+00 6.750370e+00 -7.331420e-01 -5.725180e-01 2.651060e-01 -Si 9.464400e+00 4.065920e+00 6.864700e+00 2.403080e-01 4.991690e-01 -1.144070e+00 -Si 9.504810e+00 1.344870e+00 9.482810e+00 8.302120e-01 -1.855310e-01 -2.415110e-01 -Si 1.333790e+00 6.782560e+00 1.324710e+00 -2.910130e-01 2.752540e-01 6.556520e-01 -Si 4.022700e+00 9.477480e+00 1.271300e+00 -5.074070e-02 3.180650e-01 1.203060e+00 -Si 1.343690e+00 4.086810e+00 4.072970e+00 2.341380e-01 -4.319640e-01 4.292780e-01 -Si 4.087930e+00 6.793900e+00 4.088020e+00 -2.164040e-01 -1.971670e-01 -2.220800e-01 -Si 6.818910e+00 9.471400e+00 4.136050e+00 -4.930180e-01 4.348210e-01 -9.306120e-01 -Si 1.343600e+00 1.429500e+00 6.774800e+00 1.608170e-01 -9.034410e-01 3.947160e-01 -Si 4.059840e+00 4.097790e+00 6.769010e+00 -1.386910e-01 -2.206360e-01 5.985790e-01 -Si 6.773100e+00 6.780930e+00 6.792660e+00 -3.334200e-03 1.762570e-01 -1.209380e-01 -Si 9.546270e+00 9.540110e+00 6.763500e+00 -5.619070e-01 7.619470e-02 5.197020e-02 -Si 4.065930e+00 1.369860e+00 9.469110e+00 1.834290e-01 -7.055140e-01 2.894740e-02 -Si 6.797210e+00 4.047690e+00 9.544520e+00 -1.305320e-01 -5.044020e-02 9.319860e-03 -Si 9.489420e+00 6.833560e+00 9.506310e+00 1.279380e-01 -3.898880e-01 -4.679760e-01 -Si 1.386730e+00 9.509710e+00 4.079100e+00 -2.775460e-01 3.926840e-02 -1.444170e-01 -Si 1.337240e+00 6.785640e+00 6.799290e+00 2.923000e-01 2.697880e-01 -2.951310e-01 -Si 4.148670e+00 9.483590e+00 6.784900e+00 -8.254500e-01 -8.035380e-02 -1.641030e-01 -Si 1.412600e+00 4.054000e+00 9.516640e+00 -2.907420e-01 2.756340e-01 6.166210e-01 -Si 4.039420e+00 6.805200e+00 9.501170e+00 2.993840e-01 -1.317660e-01 5.080910e-01 -Si 6.754890e+00 9.457730e+00 9.523300e+00 3.740530e-01 9.968900e-01 -2.941510e-01 -Si 1.352510e+00 9.547430e+00 9.440390e+00 -2.722970e-01 -2.700900e-01 6.684040e-01 -Si 5.382860e+00 -2.248110e-02 -7.758780e-04 1.917570e-01 1.582190e-02 -7.809750e-01 -Si 8.211090e+00 2.624930e+00 -1.731020e-02 -1.438630e+00 5.847720e-01 2.495740e-01 -Si 8.116770e+00 -1.803780e-02 2.741300e+00 -5.172070e-02 1.293490e-01 7.445060e-02 -Si 8.482010e-03 -2.682890e-04 2.691670e-02 -2.383300e-01 -4.822020e-02 -3.209220e-01 -Si 2.796650e+00 2.696160e+00 4.390660e-02 -1.065080e+00 2.593720e-01 -4.055730e-01 -Si 5.453800e+00 5.475150e+00 3.320710e-02 -5.491440e-01 -5.198940e-01 -3.305160e-01 -Si 8.114990e+00 8.151120e+00 2.322420e-02 6.100400e-01 2.561520e-01 9.124220e-02 -Si 2.730440e+00 9.214820e-03 2.705770e+00 8.543270e-02 -6.742900e-01 -1.075180e-01 -Si 5.410940e+00 2.716580e+00 2.712850e+00 4.228660e-01 -1.964210e-01 2.833190e-02 -Si 8.180390e+00 5.435970e+00 2.646340e+00 -2.839090e-01 -4.155290e-01 4.756770e-01 -Si 5.500370e+00 -1.206770e-02 5.442760e+00 -1.811440e-01 2.208030e-01 1.636010e-01 -Si 8.166820e+00 2.732310e+00 5.391340e+00 1.752380e-02 4.681300e-01 3.629910e-01 -Si 8.125050e+00 1.010930e-02 8.119410e+00 2.308600e-01 -4.614150e-01 3.855800e-01 -Si -9.092320e-03 5.406880e+00 -1.493900e-02 8.853640e-03 7.358170e-03 -2.212600e-01 -Si 2.641070e+00 8.156570e+00 -4.944250e-02 3.456410e-01 -1.416340e-01 -1.060700e-01 -Si 7.897320e-03 2.669760e+00 2.763350e+00 -2.762830e-01 5.578270e-01 -6.749510e-01 -Si 2.699540e+00 5.456400e+00 2.738870e+00 2.928890e-02 -1.334230e-02 -3.469560e-01 -Si 5.383230e+00 8.195190e+00 2.741760e+00 7.223560e-01 -5.262800e-01 -4.888220e-01 -Si 2.647410e-02 3.825980e-02 5.420310e+00 -4.551080e-02 -1.559770e-01 4.578420e-02 -Si 2.713610e+00 2.682160e+00 5.431640e+00 3.683970e-01 7.585400e-01 -5.400960e-01 -Si 5.442270e+00 5.412910e+00 5.416750e+00 9.818260e-03 3.676710e-01 -2.609290e-02 -Si 8.155080e+00 8.163910e+00 5.447880e+00 3.645020e-01 -7.849950e-01 2.301280e-01 -Si 2.708180e+00 -3.325510e-02 8.093650e+00 3.808910e-01 1.086660e+00 -1.017470e-01 -Si 5.446240e+00 2.710910e+00 8.128360e+00 -7.885910e-02 4.865590e-01 -6.047330e-02 -Si 8.079190e+00 5.429590e+00 8.155970e+00 7.900410e-01 2.673430e-01 5.816310e-01 -Si -3.102540e-02 8.161690e+00 2.739760e+00 6.337230e-01 -5.170830e-01 -6.777840e-02 -Si -8.385250e-03 5.415100e+00 5.463890e+00 -4.697770e-01 -9.124680e-02 -2.087260e-03 -Si 2.729710e+00 8.121450e+00 5.416300e+00 1.055310e-01 3.361620e-01 6.582480e-01 -Si 2.095900e-02 2.790040e+00 8.157110e+00 -2.986340e-01 -1.139660e+00 3.523550e-01 -Si 2.675270e+00 5.470510e+00 8.186800e+00 7.184710e-01 -6.330850e-01 -8.133700e-01 -Si 5.430800e+00 8.123510e+00 8.178940e+00 -6.292790e-02 -1.172750e-01 -4.376500e-01 -Si 2.547630e-02 8.203390e+00 8.098600e+00 -6.645230e-01 -6.213090e-01 6.177390e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968015e+02 stress="-1.553944e+02 -2.777707e+02 -1.447354e+02 3.498671e+02 4.515380e+02 1.690362e+02" pbc="T T T" -Si 6.749400e+00 1.312630e+00 1.345920e+00 4.882120e-01 3.255760e-01 1.621680e-01 -Si 9.513350e+00 4.012550e+00 1.333870e+00 2.768860e-01 9.232370e-02 3.342890e-01 -Si 9.486690e+00 1.335520e+00 4.099570e+00 2.148290e-01 1.228450e-01 -4.857850e-01 -Si 1.374650e+00 1.347920e+00 1.379100e+00 -2.794880e-02 2.389950e-01 -1.801710e-01 -Si 4.078480e+00 4.093470e+00 1.393690e+00 9.460360e-02 1.694750e-01 -3.283400e-01 -Si 6.787610e+00 6.805440e+00 1.377390e+00 -3.585640e-01 1.443210e-01 1.866170e-01 -Si 9.489760e+00 9.505670e+00 1.412140e+00 -1.599630e-01 -4.382610e-02 -7.658640e-01 -Si 4.108460e+00 1.307540e+00 4.078260e+00 -1.013540e-01 4.733550e-01 1.386620e-03 -Si 6.805140e+00 4.083950e+00 4.027920e+00 6.843340e-02 -8.584320e-02 1.867070e-01 -Si 9.480540e+00 6.769350e+00 4.082470e+00 3.194490e-01 2.700530e-02 8.075500e-02 -Si 6.865850e+00 1.392810e+00 6.744160e+00 -9.673890e-01 -9.695330e-02 4.333320e-01 -Si 9.484540e+00 4.055010e+00 6.854850e+00 -1.342600e-01 7.947490e-01 -8.746420e-01 -Si 9.515150e+00 1.348430e+00 9.463060e+00 5.214980e-01 -2.132450e-01 2.006590e-01 -Si 1.335280e+00 6.786580e+00 1.332740e+00 -3.501830e-01 6.453520e-02 3.799420e-01 -Si 4.024470e+00 9.474450e+00 1.282800e+00 2.336100e-04 3.258240e-01 8.371440e-01 -Si 1.349240e+00 4.084810e+00 4.079960e+00 7.862820e-02 -3.354340e-01 2.082230e-01 -Si 4.074990e+00 6.800120e+00 4.095310e+00 1.693200e-01 -3.473810e-01 -3.294550e-01 -Si 6.815100e+00 9.479680e+00 4.114480e+00 -3.637390e-01 1.766950e-01 -4.608930e-01 -Si 1.340170e+00 1.421200e+00 6.778530e+00 3.419440e-01 -6.014130e-01 2.838290e-01 -Si 4.052350e+00 4.112540e+00 6.782550e+00 5.095390e-02 -4.883330e-01 2.352360e-01 -Si 6.763280e+00 6.792260e+00 6.792160e+00 3.249330e-01 -3.813350e-02 -4.196220e-02 -Si 9.537970e+00 9.547680e+00 6.760230e+00 -3.601940e-01 -5.884420e-02 1.955020e-01 -Si 4.064090e+00 1.361110e+00 9.479640e+00 2.447360e-01 -4.217060e-01 -2.142610e-01 -Si 6.797050e+00 4.049510e+00 9.555720e+00 -1.708750e-01 -2.653170e-03 -3.056560e-01 -Si 9.486070e+00 6.835090e+00 9.504440e+00 1.689840e-01 -4.587860e-01 -3.541910e-01 -Si 1.378260e+00 9.518040e+00 4.066740e+00 -7.942600e-02 -1.509910e-01 7.978100e-02 -Si 1.344010e+00 6.780410e+00 6.792700e+00 1.917360e-01 4.023240e-01 -1.017200e-01 -Si 4.143160e+00 9.481750e+00 6.781620e+00 -6.256320e-01 8.068520e-03 -1.083380e-01 -Si 1.407490e+00 4.054430e+00 9.520390e+00 -2.923320e-01 3.785410e-01 3.968380e-01 -Si 4.036900e+00 6.813620e+00 9.507080e+00 3.374000e-01 -2.904810e-01 2.355990e-01 -Si 6.746200e+00 9.471750e+00 9.512240e+00 5.077610e-01 5.361850e-01 -9.553000e-02 -Si 1.349390e+00 9.546690e+00 9.456420e+00 -1.085160e-01 -2.117890e-01 3.137370e-01 -Si 5.392390e+00 -2.328810e-02 -8.127730e-03 1.813130e-02 5.656200e-02 -4.206490e-01 -Si 8.204930e+00 2.631180e+00 -1.972580e-02 -1.119470e+00 4.715460e-01 3.963890e-01 -Si 8.118560e+00 -2.568460e-02 2.742300e+00 7.518340e-02 3.081830e-01 -7.896550e-03 -Si 4.983210e-03 1.073710e-03 2.596770e-02 -2.233040e-01 2.461670e-03 -3.533150e-01 -Si 2.775410e+00 2.696920e+00 3.534860e-02 -6.573100e-01 2.241990e-01 -2.055940e-01 -Si 5.440610e+00 5.473890e+00 2.001430e-02 -4.189570e-01 -4.862350e-01 -4.381770e-02 -Si 8.108030e+00 8.139980e+00 2.922020e-02 5.161900e-01 5.071030e-01 -7.063540e-02 -Si 2.727780e+00 1.168530e-02 2.697510e+00 1.588830e-01 -6.627390e-01 8.548460e-03 -Si 5.416000e+00 2.721020e+00 2.714690e+00 3.508630e-01 -3.521130e-01 1.046780e-02 -Si 8.172790e+00 5.430230e+00 2.660410e+00 -2.286600e-01 -2.315670e-01 3.921790e-01 -Si 5.499870e+00 -6.467020e-03 5.447150e+00 -1.979260e-01 4.068930e-02 -7.721360e-02 -Si 8.172420e+00 2.739470e+00 5.395800e+00 5.987560e-02 1.432490e-01 2.676310e-01 -Si 8.120690e+00 9.765290e-03 8.130000e+00 4.168260e-01 -4.530770e-01 1.352380e-01 -Si -1.707310e-02 5.397410e+00 -1.626540e-02 1.453890e-01 2.973810e-01 -8.792120e-02 -Si 2.645820e+00 8.147980e+00 -6.015960e-02 2.539990e-01 6.455040e-02 3.076970e-01 -Si 8.627380e-03 2.672450e+00 2.756360e+00 -1.738850e-01 4.110420e-01 -4.361800e-01 -Si 2.702140e+00 5.449250e+00 2.729990e+00 2.011530e-02 9.210430e-02 -1.092190e-01 -Si 5.395270e+00 8.191920e+00 2.730690e+00 3.407390e-01 -5.279710e-01 -2.146920e-01 -Si 3.398250e-02 4.180890e-02 5.420600e+00 -1.968700e-01 -2.662710e-01 5.867310e-02 -Si 2.723090e+00 2.682830e+00 5.415570e+00 2.128450e-01 7.640570e-01 -4.406870e-02 -Si 5.455400e+00 5.409200e+00 5.427730e+00 -3.134950e-01 4.555500e-01 -2.348730e-01 -Si 8.167110e+00 8.153620e+00 5.447670e+00 -1.010050e-01 -3.314760e-01 1.766230e-01 -Si 2.719470e+00 -3.036070e-02 8.084980e+00 1.152100e-01 9.226960e-01 2.046910e-01 -Si 5.446540e+00 2.718140e+00 8.120410e+00 -1.272930e-03 1.952430e-01 1.037980e-01 -Si 8.085430e+00 5.431720e+00 8.158150e+00 6.974100e-01 1.520770e-01 3.903330e-01 -Si -3.510860e-02 8.153400e+00 2.741460e+00 6.278730e-01 -3.101180e-01 -1.045500e-01 -Si -1.538140e-02 5.418290e+00 5.468570e+00 -2.411250e-01 -1.016880e-01 -1.770820e-01 -Si 2.735200e+00 8.128250e+00 5.427400e+00 -1.985330e-01 3.804080e-01 3.234590e-01 -Si 1.210780e-02 2.791950e+00 8.161750e+00 5.106120e-02 -1.182100e+00 1.487340e-01 -Si 2.685280e+00 5.475920e+00 8.184990e+00 4.267260e-01 -6.072540e-01 -5.740640e-01 -Si 5.422760e+00 8.119490e+00 8.173440e+00 -6.336530e-02 1.146320e-01 -3.326080e-01 -Si 2.573900e-02 8.200940e+00 8.103960e+00 -6.523070e-01 -5.261300e-01 4.649830e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969048e+02 stress="-3.622538e+01 -8.560000e+01 -1.102812e+02 7.162152e+02 -4.070813e+02 -1.091864e+03" pbc="T T T" -Si 6.758750e+00 1.318200e+00 1.358150e+00 3.529690e-01 1.788990e-01 -7.382340e-02 -Si 9.521670e+00 4.020950e+00 1.351160e+00 -1.045970e-01 1.317560e-02 3.332530e-02 -Si 9.493130e+00 1.329250e+00 4.102820e+00 1.531210e-01 3.143080e-01 -5.564110e-01 -Si 1.376860e+00 1.344230e+00 1.372400e+00 -2.080830e-01 2.786530e-01 -1.481250e-01 -Si 4.087560e+00 4.090430e+00 1.393570e+00 -1.963420e-01 2.836960e-02 -5.031370e-01 -Si 6.767790e+00 6.800750e+00 1.383200e+00 -2.632090e-02 -1.054460e-01 -4.524090e-02 -Si 9.491770e+00 9.504340e+00 1.399330e+00 -1.844700e-01 -1.384660e-01 -5.157580e-01 -Si 4.107720e+00 1.316220e+00 4.075470e+00 -2.099600e-02 3.080800e-01 -9.125230e-02 -Si 6.805320e+00 4.069720e+00 4.028020e+00 5.732190e-02 1.129190e-01 3.994770e-01 -Si 9.477220e+00 6.783640e+00 4.093840e+00 3.706660e-01 -3.740800e-01 -1.203880e-01 -Si 6.873630e+00 1.370880e+00 6.741650e+00 -1.017770e+00 3.663940e-01 5.640360e-01 -Si 9.503560e+00 4.050790e+00 6.837630e+00 -4.484640e-01 9.072980e-01 -4.149170e-01 -Si 9.529840e+00 1.350190e+00 9.445050e+00 2.708780e-02 -1.990380e-01 6.730040e-01 -Si 1.333840e+00 6.791140e+00 1.343970e+00 -3.029770e-01 -1.679090e-01 2.335900e-02 -Si 4.026290e+00 9.474150e+00 1.301380e+00 1.206140e-01 2.444110e-01 3.253950e-01 -Si 1.355450e+00 4.079980e+00 4.088690e+00 -1.020470e-01 -1.592720e-01 -7.702240e-02 -Si 4.063460e+00 6.803440e+00 4.099800e+00 4.908330e-01 -3.945940e-01 -3.881610e-01 -Si 6.808230e+00 9.489440e+00 4.089000e+00 -1.613920e-01 -1.302450e-01 7.917200e-02 -Si 1.339650e+00 1.407820e+00 6.784620e+00 4.958310e-01 -1.941760e-01 7.190420e-02 -Si 4.045330e+00 4.123160e+00 6.798070e+00 2.912810e-01 -6.698530e-01 -1.958940e-01 -Si 6.756210e+00 6.803250e+00 6.791330e+00 6.047040e-01 -2.752050e-01 7.070850e-02 -Si 9.526610e+00 9.554710e+00 6.758620e+00 -1.116830e-01 -2.511750e-01 3.102760e-01 -Si 4.064330e+00 1.348850e+00 9.488370e+00 2.589950e-01 1.278350e-02 -4.032340e-01 -Si 6.795420e+00 4.051340e+00 9.564320e+00 -2.006130e-01 9.306140e-02 -5.916370e-01 -Si 9.484160e+00 6.832730e+00 9.499630e+00 1.786620e-01 -4.599420e-01 -1.135830e-01 -Si 1.369100e+00 9.525080e+00 4.055070e+00 1.267890e-01 -3.326670e-01 3.071440e-01 -Si 1.352380e+00 6.778580e+00 6.785260e+00 3.405820e-02 4.451160e-01 1.253550e-01 -Si 4.132330e+00 9.480030e+00 6.777430e+00 -3.630610e-01 1.606090e-01 -1.666410e-02 -Si 1.399860e+00 4.058060e+00 9.527450e+00 -2.860770e-01 4.056090e-01 5.032470e-02 -Si 4.037250e+00 6.819560e+00 9.514950e+00 3.247860e-01 -4.281450e-01 -1.079090e-01 -Si 6.741820e+00 9.490310e+00 9.500360e+00 5.737200e-01 -2.299140e-02 9.963990e-02 -Si 1.345360e+00 9.544160e+00 9.475090e+00 8.161570e-02 -1.160590e-01 -1.078670e-01 -Si 5.402110e+00 -2.360450e-02 -1.900330e-02 -1.117520e-01 1.037490e-01 6.357430e-02 -Si 8.189320e+00 2.641450e+00 -1.879830e-02 -5.712390e-01 3.211600e-01 4.578690e-01 -Si 8.121010e+00 -3.072600e-02 2.743200e+00 2.184980e-01 4.292820e-01 -1.340810e-01 -Si -3.833640e-04 2.433660e-03 2.203310e-02 -1.387200e-01 4.872040e-02 -3.177530e-01 -Si 2.748610e+00 2.699570e+00 2.502910e-02 -1.128320e-01 1.526040e-01 -6.928710e-05 -Si 5.423890e+00 5.468490e+00 6.444050e-03 -1.863050e-01 -3.822940e-01 2.413150e-01 -Si 8.105430e+00 8.133100e+00 3.457350e-02 3.262990e-01 6.253240e-01 -2.819940e-01 -Si 2.726450e+00 8.584100e-03 2.689370e+00 1.748570e-01 -4.835580e-01 1.786010e-01 -Si 5.424050e+00 2.722480e+00 2.716610e+00 2.371130e-01 -4.281380e-01 -2.327770e-02 -Si 8.163240e+00 5.422550e+00 2.677830e+00 -1.299690e-01 1.038670e-02 2.718100e-01 -Si 5.497630e+00 -5.251090e-04 5.450880e+00 -2.665370e-01 -1.507200e-01 -3.165520e-01 -Si 8.178480e+00 2.747820e+00 5.402540e+00 4.439830e-02 -2.279540e-01 1.429490e-01 -Si 8.119870e+00 5.624730e-03 8.141730e+00 5.368840e-01 -3.128590e-01 -1.370860e-01 -Si -2.383500e-02 5.390480e+00 -1.830840e-02 2.404650e-01 5.697080e-01 9.891830e-02 -Si 2.652740e+00 8.139930e+00 -6.821410e-02 1.411530e-01 2.545460e-01 7.486610e-01 -Si 7.912260e-03 2.678620e+00 2.745670e+00 -4.501270e-03 1.995860e-01 -1.325150e-01 -Si 2.704880e+00 5.442860e+00 2.720180e+00 -1.374170e-02 1.481960e-01 1.396310e-01 -Si 5.410180e+00 8.184190e+00 2.717800e+00 -1.164460e-01 -4.428160e-01 1.034690e-01 -Si 3.981600e-02 4.308700e-02 5.421380e+00 -3.261610e-01 -3.543620e-01 6.244910e-02 -Si 2.734350e+00 2.689950e+00 5.399160e+00 7.209500e-03 6.176700e-01 4.969200e-01 -Si 5.465870e+00 5.409330e+00 5.436740e+00 -5.780430e-01 4.353450e-01 -3.805880e-01 -Si 8.178290e+00 8.140550e+00 5.448930e+00 -5.610480e-01 2.065500e-01 4.826250e-02 -Si 2.731740e+00 -1.969460e-02 8.078080e+00 -1.719320e-01 5.456930e-01 5.178000e-01 -Si 5.446810e+00 2.727010e+00 8.113370e+00 4.836490e-02 -1.444500e-01 2.877710e-01 -Si 8.097570e+00 5.435120e+00 8.163600e+00 4.881270e-01 2.816500e-04 9.799440e-02 -Si -3.390120e-02 8.142500e+00 2.742260e+00 4.800740e-01 -1.634140e-02 -1.349100e-01 -Si -2.437060e-02 5.420660e+00 5.471720e+00 9.564540e-02 -4.871030e-02 -3.561460e-01 -Si 2.739020e+00 8.138270e+00 5.441200e+00 -4.678190e-01 3.534230e-01 -1.154530e-01 -Si 3.692730e-03 2.783870e+00 8.167630e+00 3.966400e-01 -9.905870e-01 -1.164800e-01 -Si 2.698920e+00 5.476190e+00 8.178310e+00 6.842310e-02 -4.897260e-01 -2.352050e-01 -Si 5.414210e+00 8.116450e+00 8.165120e+00 -2.538900e-02 3.516150e-01 -1.727780e-01 -Si 2.047830e-02 8.194020e+00 8.113270e+00 -5.298810e-01 -3.517460e-01 2.347950e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968203e+02 stress="-1.785245e+02 -1.618553e+02 -3.507908e+02 9.120397e+02 -1.028005e+03 -1.996984e+03" pbc="T T T" -Si 6.771080e+00 1.325270e+00 1.369760e+00 1.424550e-01 -3.967400e-03 -2.929840e-01 -Si 9.529100e+00 4.029500e+00 1.368730e+00 -4.735680e-01 -1.410950e-02 -2.662670e-01 -Si 9.500880e+00 1.325660e+00 4.101360e+00 9.019920e-02 4.656520e-01 -5.309750e-01 -Si 1.377300e+00 1.342890e+00 1.364450e+00 -3.546160e-01 2.451260e-01 -9.182270e-02 -Si 4.094970e+00 4.087610e+00 1.389220e+00 -4.680680e-01 -1.507880e-01 -5.552930e-01 -Si 6.747760e+00 6.795180e+00 1.388610e+00 3.340260e-01 -3.185080e-01 -2.905790e-01 -Si 9.492240e+00 9.501860e+00 1.382160e+00 -1.352120e-01 -1.737920e-01 -1.760200e-01 -Si 4.106770e+00 1.327520e+00 4.071920e+00 2.304190e-02 1.090190e-01 -1.539820e-01 -Si 6.805970e+00 4.056430e+00 4.031520e+00 1.177950e-02 2.836740e-01 5.774620e-01 -Si 9.477030e+00 6.794790e+00 4.104190e+00 3.524030e-01 -6.737470e-01 -3.072650e-01 -Si 6.872790e+00 1.352020e+00 6.743920e+00 -8.955660e-01 7.157430e-01 6.123660e-01 -Si 9.518830e+00 4.054200e+00 6.816900e+00 -6.371460e-01 8.079310e-01 1.119270e-01 -Si 9.544720e+00 1.350280e+00 9.432780e+00 -5.183680e-01 -1.305810e-01 1.070990e+00 -Si 1.329870e+00 6.794290e+00 1.355420e+00 -1.631260e-01 -3.534360e-01 -3.036630e-01 -Si 4.029170e+00 9.475920e+00 1.322740e+00 2.637450e-01 1.100470e-01 -2.012660e-01 -Si 1.360800e+00 4.073810e+00 4.096770e+00 -2.518930e-01 4.786150e-02 -3.467430e-01 -Si 4.056040e+00 6.803450e+00 4.101010e+00 6.582970e-01 -3.326690e-01 -3.843920e-01 -Si 6.799970e+00 9.498120e+00 4.064160e+00 5.972470e-02 -4.004930e-01 5.646300e-01 -Si 1.343350e+00 1.392770e+00 6.791300e+00 5.854630e-01 2.119750e-01 -1.826420e-01 -Si 4.040810e+00 4.128110e+00 6.811940e+00 5.248010e-01 -7.333450e-01 -5.690780e-01 -Si 6.754250e+00 6.811900e+00 6.791100e+00 7.561880e-01 -4.763710e-01 1.810770e-01 -Si 9.514290e+00 9.559570e+00 6.759630e+00 1.324160e-01 -4.543440e-01 3.584180e-01 -Si 4.066760e+00 1.336720e+00 9.493710e+00 2.212680e-01 4.799620e-01 -4.862680e-01 -Si 6.792090e+00 4.053980e+00 9.567900e+00 -1.980250e-01 1.948640e-01 -7.798760e-01 -Si 9.483750e+00 6.826470e+00 9.493870e+00 1.508720e-01 -3.831540e-01 1.806350e-01 -Si 1.361010e+00 9.529300e+00 4.045990e+00 2.849930e-01 -4.512880e-01 4.762590e-01 -Si 1.361030e+00 6.780510e+00 6.778880e+00 -1.488990e-01 4.024660e-01 3.299090e-01 -Si 4.118370e+00 9.479700e+00 6.773110e+00 -1.087310e-01 3.381900e-01 8.217590e-02 -Si 1.389800e+00 4.065100e+00 9.534940e+00 -2.581550e-01 3.420890e-01 -3.163260e-01 -Si 4.040340e+00 6.821870e+00 9.521930e+00 2.566150e-01 -4.969120e-01 -4.113560e-01 -Si 6.742310e+00 9.508700e+00 9.489310e+00 5.530300e-01 -5.366900e-01 2.578460e-01 -Si 1.342010e+00 9.540630e+00 9.492860e+00 2.433690e-01 -1.544640e-02 -4.986700e-01 -Si 5.410920e+00 -2.303400e-02 -2.934790e-02 -1.749430e-01 1.452160e-01 5.272430e-01 -Si 8.168850e+00 2.654480e+00 -1.401890e-02 5.374610e-02 1.635350e-01 4.075270e-01 -Si 8.125320e+00 -3.214580e-02 2.742940e+00 3.367670e-01 4.593870e-01 -2.637550e-01 -Si -6.908720e-03 4.187710e-03 1.540900e-02 -8.751300e-03 6.124800e-02 -2.268270e-01 -Si 2.720860e+00 2.703520e+00 1.466950e-02 4.403430e-01 6.516860e-02 1.505500e-01 -Si 5.405610e+00 5.459840e+00 -5.109380e-03 1.017760e-01 -2.434560e-01 4.491980e-01 -Si 8.105610e+00 8.131460e+00 3.751330e-02 9.794340e-02 5.695300e-01 -4.811790e-01 -Si 2.726570e+00 1.407200e-03 2.682760e+00 1.365800e-01 -1.964190e-01 3.522950e-01 -Si 5.434120e+00 2.720340e+00 2.718320e+00 1.021880e-01 -4.011870e-01 -7.587350e-02 -Si 8.152600e+00 5.414940e+00 2.697550e+00 -9.211000e-03 2.417740e-01 1.160400e-01 -Si 5.493100e+00 4.151830e-03 5.451930e+00 -3.405330e-01 -3.009670e-01 -4.921750e-01 -Si 8.184890e+00 2.754250e+00 5.410520e+00 -2.583210e-02 -5.530250e-01 2.234780e-02 -Si 8.123580e+00 -1.141650e-03 8.152310e+00 5.520340e-01 -8.724880e-02 -3.644890e-01 -Si -2.857870e-02 5.388370e+00 -1.950420e-02 2.699460e-01 7.447350e-01 2.826710e-01 -Si 2.660870e+00 8.134030e+00 -6.991580e-02 3.218540e-02 3.837960e-01 1.081990e+00 -Si 7.160760e-03 2.686500e+00 2.733820e+00 1.681160e-01 -1.641200e-02 1.558920e-01 -Si 2.707510e+00 5.437700e+00 2.711530e+00 -5.745050e-02 1.501540e-01 3.352070e-01 -Si 5.424130e+00 8.172690e+00 2.705790e+00 -5.307420e-01 -2.936880e-01 3.928620e-01 -Si 4.288600e-02 4.135540e-02 5.422690e+00 -4.028850e-01 -3.950660e-01 6.057250e-02 -Si 2.745680e+00 2.702290e+00 5.386930e+00 -2.035630e-01 3.549000e-01 9.315780e-01 -Si 5.471460e+00 5.413130e+00 5.442550e+00 -7.176560e-01 3.232070e-01 -4.362480e-01 -Si 8.184730e+00 8.129210e+00 5.450580e+00 -8.948620e-01 6.863050e-01 -1.073820e-01 -Si 2.742560e+00 -4.419210e-03 8.075570e+00 -4.164920e-01 6.104280e-02 7.559290e-01 -Si 5.447470e+00 2.734670e+00 8.108780e+00 5.704950e-02 -4.326320e-01 4.448190e-01 -Si 8.113850e+00 5.438540e+00 8.169900e+00 2.050810e-01 -1.431180e-01 -2.027050e-01 -Si -2.863560e-02 8.131470e+00 2.741900e+00 2.416020e-01 2.800800e-01 -1.575350e-01 -Si -3.252140e-02 5.422630e+00 5.471850e+00 4.560500e-01 4.036960e-02 -4.842270e-01 -Si 2.738890e+00 8.151260e+00 5.454020e+00 -6.162580e-01 2.328720e-01 -5.435060e-01 -Si -1.383010e-03 2.767420e+00 8.172510e+00 6.478780e-01 -6.111680e-01 -3.738260e-01 -Si 2.713140e+00 5.472280e+00 8.169610e+00 -2.786400e-01 -3.210420e-01 9.419210e-02 -Si 5.405470e+00 8.116380e+00 8.155330e+00 6.822270e-02 5.193650e-01 -1.010370e-04 -Si 1.072710e-02 8.184110e+00 8.124570e+00 -3.230090e-01 -1.422140e-01 -9.304130e-03 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966974e+02 stress="-4.816089e+02 -4.273292e+02 -6.914055e+02 8.591774e+02 -1.197376e+03 -2.289277e+03" pbc="T T T" -Si 6.784620e+00 1.332310e+00 1.378890e+00 -8.278540e-02 -1.732320e-01 -4.568370e-01 -Si 9.532540e+00 4.037970e+00 1.384070e+00 -7.238530e-01 6.913240e-03 -4.892930e-01 -Si 9.509420e+00 1.326000e+00 4.095390e+00 4.020620e-02 5.314450e-01 -4.178870e-01 -Si 1.374750e+00 1.343600e+00 1.355730e+00 -4.140550e-01 1.553630e-01 -1.094470e-02 -Si 4.098420e+00 4.083510e+00 1.380210e+00 -6.510860e-01 -3.122460e-01 -4.547050e-01 -Si 6.730570e+00 6.786970e+00 1.391560e+00 6.527200e-01 -4.188160e-01 -4.813900e-01 -Si 9.491600e+00 9.497940e+00 1.363470e+00 -3.679940e-02 -1.418960e-01 1.654520e-01 -Si 4.105980e+00 1.339770e+00 4.067090e+00 1.359630e-02 -8.069400e-02 -1.548510e-01 -Si 6.806700e+00 4.045540e+00 4.039920e+00 -5.801820e-02 3.978070e-01 6.724590e-01 -Si 9.479820e+00 6.800290e+00 4.111930e+00 2.662500e-01 -7.829100e-01 -4.418690e-01 -Si 6.864350e+00 1.339170e+00 6.751370e+00 -6.510660e-01 8.828980e-01 5.498450e-01 -Si 9.528740e+00 4.064430e+00 6.797080e+00 -6.575300e-01 5.211140e-01 5.720850e-01 -Si 9.555220e+00 1.349280e+00 9.429570e+00 -9.674340e-01 -1.127360e-02 1.298100e+00 -Si 1.324530e+00 6.794470e+00 1.364350e+00 3.166090e-02 -4.353870e-01 -5.057910e-01 -Si 4.034280e+00 9.478630e+00 1.342460e+00 3.757960e-01 -1.982150e-02 -6.099090e-01 -Si 1.364050e+00 4.068030e+00 4.101930e+00 -3.229450e-01 2.318350e-01 -5.286200e-01 -Si 4.054120e+00 6.800660e+00 4.098960e+00 6.243660e-01 -1.873200e-01 -3.149890e-01 -Si 6.792200e+00 9.503430e+00 4.044050e+00 2.362060e-01 -5.540790e-01 8.846990e-01 -Si 1.352010e+00 1.379460e+00 6.796430e+00 5.804020e-01 5.072240e-01 -4.092860e-01 -Si 4.040750e+00 4.126850e+00 6.821040e+00 6.933130e-01 -6.715110e-01 -7.863210e-01 -Si 6.758650e+00 6.816520e+00 6.792400e+00 7.341400e-01 -5.853420e-01 2.499260e-01 -Si 9.503070e+00 9.560550e+00 6.763660e+00 3.251050e-01 -6.155200e-01 3.247080e-01 -Si 4.071050e+00 1.328640e+00 9.494980e+00 1.417870e-01 8.484240e-01 -4.325670e-01 -Si 6.787100e+00 4.058260e+00 9.564890e+00 -1.466200e-01 2.562380e-01 -8.236210e-01 -Si 9.484610e+00 6.816970e+00 9.489650e+00 8.981960e-02 -2.357650e-01 4.435750e-01 -Si 1.355290e+00 9.529720e+00 4.040930e+00 3.511090e-01 -4.687470e-01 5.418880e-01 -Si 1.368400e+00 6.785850e+00 6.775280e+00 -3.160810e-01 2.959780e-01 4.588940e-01 -Si 4.103430e+00 9.482260e+00 6.769470e+00 7.970160e-02 4.894340e-01 1.586030e-01 -Si 1.377540e+00 4.075030e+00 9.539770e+00 -1.963710e-01 1.995410e-01 -5.958070e-01 -Si 4.045590e+00 6.819990e+00 9.525470e+00 1.367730e-01 -4.622640e-01 -5.805860e-01 -Si 6.747490e+00 9.522600e+00 9.480430e+00 4.449670e-01 -8.769190e-01 3.560410e-01 -Si 1.340700e+00 9.536950e+00 9.506430e+00 3.313300e-01 5.005740e-02 -7.597130e-01 -Si 5.418270e+00 -2.122940e-02 -3.527440e-02 -1.707310e-01 1.683710e-01 8.379030e-01 -Si 8.148780e+00 2.668930e+00 -5.813900e-03 5.902350e-01 3.060840e-02 2.539310e-01 -Si 8.132470e+00 -2.969210e-02 2.740450e+00 3.914040e-01 3.893790e-01 -3.526780e-01 -Si -1.350310e-02 6.430820e-03 6.859040e-03 1.299190e-01 2.257760e-02 -1.047100e-01 -Si 2.696800e+00 2.708040e+00 5.530780e-03 8.673660e-01 -1.927650e-02 2.013090e-01 -Si 5.388210e+00 5.449090e+00 -1.289680e-02 3.847180e-01 -1.062850e-01 5.293980e-01 -Si 8.106640e+00 8.134600e+00 3.637810e-02 -1.046840e-01 3.483580e-01 -5.998430e-01 -Si 2.727840e+00 -7.438520e-03 2.679140e+00 5.671130e-02 1.163930e-01 4.692580e-01 -Si 5.445070e+00 2.714830e+00 2.719360e+00 -3.673570e-02 -2.719390e-01 -1.396130e-01 -Si 8.141880e+00 5.409360e+00 2.718250e+00 1.063630e-01 3.986950e-01 -6.450690e-02 -Si 5.485680e+00 6.304880e-03 5.448840e+00 -3.709810e-01 -3.662120e-01 -5.598830e-01 -Si 8.191060e+00 2.756010e+00 5.418710e+00 -1.289490e-01 -7.607170e-01 -6.223210e-02 -Si 8.131950e+00 -8.642990e-03 8.159840e+00 4.533820e-01 1.586340e-01 -4.972630e-01 -Si -3.105610e-02 5.392540e+00 -1.831240e-02 2.271040e-01 7.635380e-01 4.106910e-01 -Si 2.669300e+00 8.131350e+00 -6.248320e-02 -4.800430e-02 4.204960e-01 1.194370e+00 -Si 7.809740e-03 2.694280e+00 2.723260e+00 2.805760e-01 -1.775800e-01 3.559430e-01 -Si 2.709650e+00 5.433800e+00 2.705680e+00 -9.022350e-02 1.073320e-01 4.317910e-01 -Si 5.433620e+00 8.158690e+00 2.697080e+00 -7.937490e-01 -1.173350e-01 5.836030e-01 -Si 4.254600e-02 3.627740e-02 5.424520e+00 -4.093400e-01 -3.705900e-01 5.565780e-02 -Si 2.755280e+00 2.717640e+00 5.382540e+00 -3.702380e-01 3.774130e-02 1.137960e+00 -Si 5.471010e+00 5.419660e+00 5.444680e+00 -6.989810e-01 1.569980e-01 -3.936210e-01 -Si 8.183640e+00 8.123630e+00 5.451320e+00 -1.014610e+00 9.745290e-01 -2.360230e-01 -Si 2.749880e+00 1.140000e-02 8.079450e+00 -5.665400e-01 -3.964560e-01 8.565680e-01 -Si 5.448590e+00 2.738720e+00 8.107960e+00 2.546660e-02 -5.907040e-01 5.306780e-01 -Si 8.131890e+00 5.440760e+00 8.174510e+00 -9.397220e-02 -2.404250e-01 -4.222700e-01 -Si -2.131070e-02 8.122780e+00 2.740200e+00 -1.923680e-02 4.955700e-01 -1.720550e-01 -Si -3.680420e-02 5.424950e+00 5.467880e+00 7.484130e-01 1.309080e-01 -5.151640e-01 -Si 2.733610e+00 8.166190e+00 5.462250e+00 -5.899730e-01 1.839860e-02 -8.494360e-01 -Si -1.018940e-03 2.745790e+00 8.174230e+00 7.255120e-01 -1.339980e-01 -5.603830e-01 -Si 2.725040e+00 5.465630e+00 8.161640e+00 -5.419030e-01 -1.460510e-01 3.190280e-01 -Si 5.397360e+00 8.120690e+00 8.145520e+00 2.095110e-01 5.636980e-01 1.446000e-01 -Si -1.767110e-03 8.172970e+00 8.135840e+00 -7.243960e-02 5.481320e-02 -2.043030e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967344e+02 stress="-7.236639e+02 -6.451719e+02 -8.715419e+02 5.371317e+02 -9.000681e+02 -1.844871e+03" pbc="T T T" -Si 6.797480e+00 1.337910e+00 1.384160e+00 -2.572950e-01 -2.835740e-01 -5.395220e-01 -Si 9.529900e+00 4.046520e+00 1.395290e+00 -7.882950e-01 5.840210e-02 -5.855800e-01 -Si 9.518320e+00 1.330830e+00 4.085890e+00 7.402460e-03 4.829440e-01 -2.405440e-01 -Si 1.368740e+00 1.345640e+00 1.346920e+00 -3.539810e-01 3.804800e-02 8.612080e-02 -Si 4.096380e+00 4.076780e+00 1.367390e+00 -6.975470e-01 -4.030120e-01 -2.145060e-01 -Si 6.718920e+00 6.775260e+00 1.390460e+00 8.664520e-01 -3.685330e-01 -5.656210e-01 -Si 9.490640e+00 9.492830e+00 1.346150e+00 7.422410e-02 -5.777600e-02 4.246840e-01 -Si 4.105260e+00 1.351360e+00 4.060980e+00 -4.812490e-02 -2.197520e-01 -8.199810e-02 -Si 6.806930e+00 4.038010e+00 4.054010e+00 -1.344320e-01 4.387720e-01 6.449930e-01 -Si 9.484870e+00 6.799230e+00 4.115940e+00 1.300000e-01 -6.626120e-01 -4.985000e-01 -Si 6.850360e+00 1.333760e+00 6.763460e+00 -3.526000e-01 8.395960e-01 3.717840e-01 -Si 9.533130e+00 4.079040e+00 6.782040e+00 -5.092440e-01 1.163240e-01 8.559970e-01 -Si 9.557570e+00 1.348210e+00 9.437350e+00 -1.192060e+00 1.344440e-01 1.281580e+00 -Si 1.319470e+00 6.791020e+00 1.369070e+00 2.325090e-01 -3.868820e-01 -5.291650e-01 -Si 4.042570e+00 9.481210e+00 1.357100e+00 4.116240e-01 -9.353890e-02 -8.029530e-01 -Si 1.364600e+00 4.064200e+00 4.102650e+00 -2.882890e-01 3.467890e-01 -5.777500e-01 -Si 4.057430e+00 6.796290e+00 4.094250e+00 3.993340e-01 -8.064770e-03 -1.907120e-01 -Si 6.786390e+00 9.504110e+00 4.031380e+00 3.179010e-01 -5.431550e-01 9.699210e-01 -Si 1.365570e+00 1.370370e+00 6.798110e+00 4.633820e-01 6.088890e-01 -5.416870e-01 -Si 4.046570e+00 4.119900e+00 6.823530e+00 7.449210e-01 -5.009690e-01 -7.980250e-01 -Si 6.769230e+00 6.816210e+00 6.795790e+00 5.345510e-01 -5.640840e-01 2.434040e-01 -Si 9.494590e+00 9.556320e+00 6.770420e+00 4.351360e-01 -6.862700e-01 2.155980e-01 -Si 4.076550e+00 1.327700e+00 9.492620e+00 4.136080e-02 1.008960e+00 -2.478010e-01 -Si 6.780890e+00 4.064690e+00 9.554930e+00 -4.132320e-02 2.398000e-01 -7.077030e-01 -Si 9.486230e+00 6.805490e+00 9.489160e+00 8.541280e-03 -4.174610e-02 5.998350e-01 -Si 1.352510e+00 9.526200e+00 4.040440e+00 3.082950e-01 -3.757120e-01 4.892920e-01 -Si 1.373110e+00 6.793710e+00 6.775540e+00 -4.275880e-01 1.573070e-01 4.776310e-01 -Si 4.089100e+00 9.488970e+00 6.767170e+00 1.738270e-01 5.631440e-01 1.903890e-01 -Si 1.363630e+00 4.086640e+00 9.539600e+00 -9.577650e-02 1.121850e-02 -7.109830e-01 -Si 4.052000e+00 6.814220e+00 9.524150e+00 -1.716890e-02 -3.177400e-01 -5.671820e-01 -Si 6.756430e+00 9.529160e+00 9.474560e+00 2.683020e-01 -9.619100e-01 3.865180e-01 -Si 1.342160e+00 9.533650e+00 9.513630e+00 3.219680e-01 4.918990e-02 -8.211110e-01 -Si 5.424190e+00 -1.799770e-02 -3.417580e-02 -1.166270e-01 1.650130e-01 9.102060e-01 -Si 8.133620e+00 2.683690e+00 4.526990e-03 9.011950e-01 -4.890690e-02 3.749830e-02 -Si 8.142920e+00 -2.395330e-02 2.734980e+00 3.559910e-01 2.369930e-01 -3.652480e-01 -Si -1.900230e-02 8.831570e-03 -2.586560e-03 2.398920e-01 -6.620870e-02 2.300390e-02 -Si 2.680020e+00 2.712400e+00 -1.957340e-03 1.067210e+00 -8.726530e-02 1.437550e-01 -Si 5.374060e+00 5.437410e+00 -1.623780e-02 6.030240e-01 2.752350e-03 4.699210e-01 -Si 8.106840e+00 8.140650e+00 3.018570e-02 -2.278850e-01 1.873560e-02 -5.869970e-01 -Si 2.729580e+00 -1.532450e-02 2.679480e+00 -4.398710e-02 3.741210e-01 4.822460e-01 -Si 5.455700e+00 2.707040e+00 2.719220e+00 -1.662960e-01 -6.687660e-02 -1.955840e-01 -Si 8.132040e+00 5.407110e+00 2.738400e+00 1.927860e-01 4.392720e-01 -2.484380e-01 -Si 5.475120e+00 5.390640e-03 5.441030e+00 -3.239800e-01 -3.228500e-01 -5.004220e-01 -Si 8.196120e+00 2.751360e+00 5.426400e+00 -2.330540e-01 -8.054930e-01 -8.851480e-02 -Si 8.144140e+00 -1.481460e-02 8.163180e+00 2.559950e-01 3.591760e-01 -5.094800e-01 -Si -3.162490e-02 5.403150e+00 -1.365890e-02 1.259810e-01 6.061900e-01 4.473060e-01 -Si 2.677350e+00 8.132210e+00 -4.499490e-02 -8.582910e-02 3.558550e-01 1.024960e+00 -Si 1.079400e-02 2.700610e+00 2.715650e+00 2.895920e-01 -2.412980e-01 4.230890e-01 -Si 2.711030e+00 5.430800e+00 2.703470e+00 -9.542080e-02 3.826250e-02 4.127760e-01 -Si 5.436460e+00 8.143680e+00 2.693270e+00 -8.365090e-01 4.934440e-02 6.282820e-01 -Si 3.874350e-02 2.806690e-02 5.426830e+00 -3.414940e-01 -2.761730e-01 4.725450e-02 -Si 2.761770e+00 2.733320e+00 5.387720e+00 -4.520960e-01 -2.619250e-01 1.053610e+00 -Si 5.464660e+00 5.427540e+00 5.443490e+00 -5.259840e-01 -1.496910e-02 -2.628910e-01 -Si 8.174020e+00 8.126210e+00 5.450090e+00 -8.815410e-01 9.847940e-01 -2.922310e-01 -Si 2.752410e+00 2.392440e-02 8.090570e+00 -5.926640e-01 -7.009590e-01 7.884600e-01 -Si 5.449900e+00 2.737810e+00 8.111620e+00 -3.082610e-02 -5.815360e-01 5.156580e-01 -Si 8.149140e+00 5.440960e+00 8.175590e+00 -3.488890e-01 -2.707830e-01 -5.025590e-01 -Si -1.411940e-02 8.118260e+00 2.737030e+00 -2.364400e-01 5.730340e-01 -1.753910e-01 -Si -3.476210e-02 5.428370e+00 5.459590e+00 8.971030e-01 1.914200e-01 -4.251080e-01 -Si 2.723380e+00 8.181220e+00 5.463340e+00 -3.874340e-01 -2.605050e-01 -9.555760e-01 -Si 5.423610e-03 2.723000e+00 8.171220e+00 5.909910e-01 3.300420e-01 -6.281410e-01 -Si 2.732370e+00 5.457690e+00 8.156300e+00 -6.693550e-01 -2.687680e-03 3.829560e-01 -Si 5.391060e+00 8.129730e+00 8.136910e+00 3.651460e-01 4.645080e-01 2.334140e-01 -Si -1.488550e-02 8.162260e+00 8.145420e+00 1.753960e-01 2.004280e-01 -3.042160e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969547e+02 stress="-7.583306e+02 -6.598879e+02 -7.974381e+02 3.167529e+01 -3.032631e+02 -7.568466e+02" pbc="T T T" -Si 6.808200e+00 1.341140e+00 1.384860e+00 -3.353840e-01 -3.042040e-01 -5.295350e-01 -Si 9.520640e+00 4.055570e+00 1.401600e+00 -6.513450e-01 1.120180e-01 -5.397610e-01 -Si 9.527280e+00 1.339720e+00 4.074340e+00 -1.601740e-02 3.170750e-01 -3.032480e-02 -Si 1.359770e+00 1.348000e+00 1.338850e+00 -1.773240e-01 -7.343390e-02 1.801730e-01 -Si 4.088460e+00 4.066660e+00 1.352800e+00 -5.929800e-01 -3.869650e-01 1.103860e-01 -Si 6.714590e+00 6.760490e+00 1.384600e+00 9.289020e-01 -1.758260e-01 -5.172020e-01 -Si 9.490300e+00 9.487250e+00 1.332380e+00 1.592350e-01 4.732940e-02 5.450270e-01 -Si 4.104110e+00 1.361120e+00 4.054210e+00 -1.430220e-01 -2.809610e-01 4.943590e-02 -Si 6.806020e+00 4.034200e+00 4.073540e+00 -1.949640e-01 4.051710e-01 4.768610e-01 -Si 9.491010e+00 6.792630e+00 4.115720e+00 -2.941400e-02 -3.391820e-01 -4.695130e-01 -Si 6.833330e+00 1.335410e+00 6.778670e+00 -6.719120e-02 5.983200e-01 1.021820e-01 -Si 9.533230e+00 4.094640e+00 6.774190e+00 -2.402960e-01 -3.112170e-01 9.008050e-01 -Si 9.549910e+00 1.348280e+00 9.455930e+00 -1.113560e+00 2.692360e-01 9.919390e-01 -Si 1.316380e+00 6.784320e+00 1.369370e+00 3.922790e-01 -2.185340e-01 -3.724730e-01 -Si 4.054320e+00 9.483050e+00 1.365020e+00 3.447240e-01 -8.762370e-02 -7.441550e-01 -Si 1.362750e+00 4.063270e+00 4.098510e+00 -1.495240e-01 3.662580e-01 -4.856210e-01 -Si 4.064070e+00 6.791830e+00 4.087920e+00 4.807500e-02 1.462660e-01 -3.783680e-02 -Si 6.783230e+00 9.500240e+00 4.026850e+00 2.888320e-01 -3.683890e-01 8.130240e-01 -Si 1.383040e+00 1.366350e+00 6.795240e+00 2.367500e-01 4.929780e-01 -5.354920e-01 -Si 4.058670e+00 4.108690e+00 6.819320e+00 6.428040e-01 -2.592650e-01 -6.068380e-01 -Si 6.784300e+00 6.811150e+00 6.801210e+00 1.938590e-01 -4.082300e-01 1.454700e-01 -Si 9.489770e+00 9.546280e+00 6.778990e+00 4.516020e-01 -6.316480e-01 5.252170e-02 -Si 4.082400e+00 1.335230e+00 9.488200e+00 -5.643970e-02 9.051080e-01 2.717860e-02 -Si 6.774360e+00 4.073100e+00 9.538980e+00 1.062740e-01 1.306450e-01 -4.517740e-01 -Si 9.487920e+00 6.793650e+00 9.493710e+00 -7.443660e-02 1.631230e-01 6.010080e-01 -Si 1.352310e+00 9.519510e+00 4.044080e+00 1.723460e-01 -1.945680e-01 3.347590e-01 -Si 1.374200e+00 6.802920e+00 6.779820e+00 -4.519740e-01 1.848260e-02 3.797330e-01 -Si 4.076210e+00 9.500430e+00 6.766460e+00 1.800130e-01 5.179980e-01 1.697310e-01 -Si 1.348910e+00 4.098340e+00 9.533470e+00 3.553760e-02 -1.807690e-01 -6.343620e-01 -Si 4.058260e+00 6.805780e+00 9.518090e+00 -1.731970e-01 -8.927720e-02 -3.792580e-01 -Si 6.767660e+00 9.527650e+00 9.471970e+00 5.666660e-02 -7.789080e-01 3.560050e-01 -Si 1.346320e+00 9.530720e+00 9.513930e+00 2.210760e-01 -2.460260e-02 -6.666120e-01 -Si 5.429120e+00 -1.336920e-02 -2.544650e-02 -3.890850e-02 1.333420e-01 7.225970e-01 -Si 8.125990e+00 2.698070e+00 1.518470e-02 9.145630e-01 -6.154550e-02 -1.866940e-01 -Si 8.156360e+00 -1.621150e-02 2.726450e+00 2.256290e-01 3.918480e-02 -2.854260e-01 -Si -2.248170e-02 1.064310e-02 -1.184430e-02 2.935920e-01 -1.832050e-01 1.375410e-01 -Si 2.672220e+00 2.716030e+00 -8.264700e-03 1.000900e+00 -1.283840e-01 1.170340e-02 -Si 5.365010e+00 5.425720e+00 -1.562410e-02 7.114700e-01 7.153950e-02 2.972800e-01 -Si 8.105150e+00 8.146850e+00 1.905700e-02 -2.415390e-01 -3.290910e-01 -4.280800e-01 -Si 2.730950e+00 -2.007890e-02 2.683870e+00 -1.394530e-01 5.184330e-01 3.773490e-01 -Si 5.464930e+00 2.698700e+00 2.717410e+00 -2.749470e-01 1.662100e-01 -2.191580e-01 -Si 8.123830e+00 5.408550e+00 2.756430e+00 2.347750e-01 3.553160e-01 -4.063740e-01 -Si 5.461840e+00 1.779120e-03 5.429000e+00 -1.913000e-01 -1.744140e-01 -3.213550e-01 -Si 8.199190e+00 2.739910e+00 5.433390e+00 -3.059610e-01 -6.716390e-01 -5.240800e-02 -Si 8.158490e+00 -1.796940e-02 8.162230e+00 -1.069120e-02 4.653670e-01 -3.989360e-01 -Si -3.113030e-02 5.418850e+00 -5.238260e-03 -7.901110e-04 2.981920e-01 3.801780e-01 -Si 2.684690e+00 8.136070e+00 -1.889990e-02 -8.164470e-02 2.085820e-01 5.827470e-01 -Si 1.618320e-02 2.704940e+00 2.711580e+00 1.845630e-01 -1.932290e-01 3.521820e-01 -Si 2.711610e+00 5.428130e+00 2.704720e+00 -6.830700e-02 -3.570860e-02 2.910750e-01 -Si 5.432270e+00 8.129070e+00 2.694750e+00 -6.460830e-01 1.798380e-01 5.177880e-01 -Si 3.205500e-02 1.752540e-02 5.429540e+00 -2.081300e-01 -1.248610e-01 3.269220e-02 -Si 2.764450e+00 2.746810e+00 5.401740e+00 -4.291640e-01 -4.815640e-01 6.910800e-01 -Si 5.453880e+00 5.435320e+00 5.440090e+00 -2.383110e-01 -1.466430e-01 -7.189580e-02 -Si 8.157000e+00 8.137050e+00 5.446420e+00 -5.159080e-01 7.047470e-01 -2.543350e-01 -Si 2.749950e+00 3.059560e-02 8.108340e+00 -4.916350e-01 -7.735390e-01 5.570110e-01 -Si 5.450960e+00 2.732020e+00 8.119640e+00 -8.558180e-02 -4.144270e-01 3.929330e-01 -Si 8.163470e+00 5.438880e+00 8.172470e+00 -5.106630e-01 -2.321610e-01 -4.318960e-01 -Si -8.892230e-03 8.118540e+00 2.732370e+00 -3.610980e-01 4.985650e-01 -1.616310e-01 -Si -2.515120e-02 5.433390e+00 5.447720e+00 8.558630e-01 2.000630e-01 -2.228500e-01 -Si 2.709910e+00 8.194010e+00 5.456380e+00 -6.246550e-02 -5.442270e-01 -8.344780e-01 -Si 1.680540e-02 2.702960e+00 8.162920e+00 2.669930e-01 6.775680e-01 -5.484510e-01 -Si 2.734080e+00 5.449700e+00 8.154120e+00 -6.405750e-01 8.748730e-02 2.797500e-01 -Si 5.387870e+00 8.142680e+00 8.130260e+00 4.860620e-01 2.421500e-01 2.567890e-01 -Si -2.653080e-02 8.153210e+00 8.152460e+00 3.768380e-01 2.716460e-01 -2.922100e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.971621e+02 stress="-6.196949e+02 -5.240471e+02 -5.902114e+02 -4.852896e+02 3.713453e+02 6.433986e+02" pbc="T T T" -Si 6.816120e+00 1.341830e+00 1.381070e+00 -3.083960e-01 -2.268620e-01 -4.305310e-01 -Si 9.505900e+00 4.065560e+00 1.403350e+00 -3.484540e-01 1.365050e-01 -3.741520e-01 -Si 9.536110e+00 1.351270e+00 4.062530e+00 -4.486000e-02 6.276520e-02 1.786870e-01 -Si 1.349330e+00 1.349760e+00 1.332310e+00 7.566180e-02 -1.485360e-01 2.449920e-01 -Si 4.075530e+00 4.053300e+00 1.339150e+00 -3.589740e-01 -2.551530e-01 4.357290e-01 -Si 6.718120e+00 6.744270e+00 1.374380e+00 8.220140e-01 1.081510e-01 -3.422660e-01 -Si 9.491290e+00 9.482060e+00 1.323170e+00 1.880330e-01 1.353160e-01 5.125630e-01 -Si 4.101730e+00 1.368520e+00 4.047870e+00 -2.386620e-01 -2.600960e-01 2.000400e-01 -Si 6.803460e+00 4.033820e+00 4.097080e+00 -2.172750e-01 3.115640e-01 1.841310e-01 -Si 9.496910e+00 6.783200e+00 4.111530e+00 -1.810350e-01 9.884000e-02 -3.638460e-01 -Si 6.815670e+00 1.342100e+00 6.794740e+00 1.524050e-01 2.135930e-01 -2.064210e-01 -Si 9.531290e+00 4.107620e+00 6.773890e+00 6.526730e-02 -6.626970e-01 7.033650e-01 -Si 9.532890e+00 1.350640e+00 9.482870e+00 -7.336980e-01 3.601370e-01 4.681620e-01 -Si 1.316600e+00 6.775800e+00 1.366570e+00 4.752610e-01 2.271790e-02 -8.666950e-02 -Si 4.068960e+00 9.484190e+00 1.366710e+00 1.760340e-01 -1.115200e-02 -4.685260e-01 -Si 1.359660e+00 4.065420e+00 4.090280e+00 6.181660e-02 2.887690e-01 -2.797670e-01 -Si 4.071120e+00 6.788570e+00 4.081260e+00 -3.270720e-01 2.236070e-01 1.068660e-01 -Si 6.782490e+00 9.493290e+00 4.029180e+00 1.738950e-01 -7.766590e-02 4.717680e-01 -Si 1.402470e+00 1.366450e+00 6.787870e+00 -7.264380e-02 2.091640e-01 -3.847610e-01 -Si 4.076170e+00 4.095280e+00 6.810000e+00 3.820010e-01 2.244110e-03 -2.626450e-01 -Si 6.800990e+00 6.802650e+00 6.807820e+00 -2.138140e-01 -1.567050e-01 -2.992190e-02 -Si 9.488770e+00 9.530920e+00 6.788000e+00 3.836040e-01 -4.424430e-01 -1.311950e-01 -Si 4.087790e+00 1.350360e+00 9.484030e+00 -1.317560e-01 5.524490e-01 3.276360e-01 -Si 6.768740e+00 4.082590e+00 9.519220e+00 2.665150e-01 -5.429800e-02 -1.086010e-01 -Si 9.488990e+00 6.783190e+00 9.503300e+00 -1.386380e-01 3.373590e-01 4.381840e-01 -Si 1.353550e+00 9.511180e+00 4.050540e+00 -1.389350e-02 2.800350e-02 1.159240e-01 -Si 1.371490e+00 6.812310e+00 6.787300e+00 -3.728910e-01 -9.701210e-02 1.904720e-01 -Si 4.064820e+00 9.516240e+00 6.767180e+00 1.328770e-01 3.341570e-01 1.058320e-01 -Si 1.334500e+00 4.108510e+00 9.522000e+00 1.749400e-01 -3.386650e-01 -3.918350e-01 -Si 4.063060e+00 6.796600e+00 9.508860e+00 -2.920480e-01 1.706330e-01 -7.890510e-02 -Si 6.779370e+00 9.519590e+00 9.472400e+00 -1.501410e-01 -3.899420e-01 2.819810e-01 -Si 1.352340e+00 9.527540e+00 9.508620e+00 6.301720e-02 -1.489390e-01 -3.420300e-01 -Si 5.433720e+00 -7.612590e-03 -1.066480e-02 3.544080e-02 7.761980e-02 3.213570e-01 -Si 8.126010e+00 2.711960e+00 2.426980e-02 6.477650e-01 -1.875380e-02 -3.681340e-01 -Si 8.171690e+00 -8.134050e-03 2.715520e+00 2.091520e-02 -1.600230e-01 -1.228580e-01 -Si -2.348690e-02 1.088820e-02 -1.993770e-02 2.817130e-01 -2.899420e-01 2.282810e-01 -Si 2.672840e+00 2.718590e+00 -1.447970e-02 7.001610e-01 -1.358570e-01 -1.315210e-01 -Si 5.361980e+00 5.414630e+00 -1.249810e-02 6.898650e-01 1.019190e-01 6.782360e-02 -Si 8.101470e+00 8.150280e+00 4.336990e-03 -1.453720e-01 -5.957990e-01 -1.504200e-01 -Si 2.731140e+00 -2.047940e-02 2.691430e+00 -2.048010e-01 5.254410e-01 1.799520e-01 -Si 5.471810e+00 2.691760e+00 2.713760e+00 -3.512500e-01 3.690730e-01 -1.894490e-01 -Si 8.117610e+00 5.412980e+00 2.771010e+00 2.273710e-01 1.756970e-01 -5.084300e-01 -Si 5.446970e+00 -3.278090e-03 5.414280e+00 6.030630e-03 4.648710e-02 -5.797650e-02 -Si 8.199680e+00 2.722810e+00 5.439950e+00 -3.243060e-01 -3.820250e-01 2.557140e-02 -Si 8.172720e+00 -1.720980e-02 8.157920e+00 -3.034020e-01 4.569020e-01 -1.929360e-01 -Si -3.063010e-02 5.437060e+00 6.382450e-03 -1.102940e-01 -9.454270e-02 2.222750e-01 -Si 2.691350e+00 8.141690e+00 1.206610e-02 -4.687700e-02 2.179950e-02 -4.489210e-02 -Si 2.309390e-02 2.707680e+00 2.710450e+00 -8.673060e-03 -5.206320e-02 1.759390e-01 -Si 2.711630e+00 5.425160e+00 2.708430e+00 -1.711770e-02 -9.427050e-02 1.044030e-01 -Si 5.422680e+00 8.115960e+00 2.700590e+00 -2.687050e-01 2.613910e-01 2.846460e-01 -Si 2.360980e-02 5.930430e-03 5.432520e+00 -3.200040e-02 5.261310e-02 9.927180e-03 -Si 2.763510e+00 2.756260e+00 5.421570e+00 -3.111890e-01 -5.822370e-01 1.366000e-01 -Si 5.441080e+00 5.441890e+00 5.436080e+00 9.474530e-02 -2.065820e-01 1.359100e-01 -Si 8.135650e+00 8.153780e+00 5.440630e+00 -1.136410e-03 2.065150e-01 -1.351060e-01 -Si 2.743340e+00 3.079490e-02 8.130810e+00 -2.877240e-01 -6.078190e-01 2.081610e-01 -Si 5.451300e+00 2.722750e+00 8.130970e+00 -1.116350e-01 -1.382950e-01 1.837920e-01 -Si 8.173490e+00 5.434850e+00 8.165720e+00 -5.543420e-01 -1.382160e-01 -2.439740e-01 -Si -6.684430e-03 8.123020e+00 2.726330e+00 -3.718000e-01 3.053130e-01 -1.255300e-01 -Si -8.331150e-03 5.440100e+00 5.433980e+00 6.172760e-01 1.482390e-01 4.751670e-02 -Si 2.695930e+00 8.202180e+00 5.442390e+00 2.921990e-01 -7.557520e-01 -5.125400e-01 -Si 3.040380e-02 2.688610e+00 8.150020e+00 -1.628820e-01 8.350670e-01 -3.227530e-01 -Si 2.730370e+00 5.442410e+00 8.154260e+00 -4.720810e-01 1.234060e-01 5.228700e-02 -Si 5.388790e+00 8.157660e+00 8.125770e+00 5.244680e-01 -4.526360e-02 2.227930e-01 -Si -3.499670e-02 8.146450e+00 8.157060e+00 4.985450e-01 2.641500e-01 -1.849730e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.971323e+02 stress="-4.551237e+02 -3.981626e+02 -4.204775e+02 -8.298310e+02 9.607865e+02 1.879251e+03" pbc="T T T" -Si 6.821450e+00 1.340630e+00 1.373640e+00 -2.051510e-01 -6.975520e-02 -2.623380e-01 -Si 9.488230e+00 4.076690e+00 1.401930e+00 4.289370e-02 1.084270e-01 -1.437520e-01 -Si 9.544530e+00 1.363340e+00 4.052230e+00 -9.197870e-02 -2.218900e-01 3.540700e-01 -Si 1.339550e+00 1.350280e+00 1.327840e+00 3.377640e-01 -1.663690e-01 2.573530e-01 -Si 4.059580e+00 4.037820e+00 1.329180e+00 -4.704480e-02 -2.916950e-02 6.697290e-01 -Si 6.728610e+00 6.729000e+00 1.361290e+00 5.646580e-01 4.040510e-01 -7.918190e-02 -Si 9.493850e+00 9.477990e+00 1.318280e+00 1.479150e-01 1.728170e-01 3.580860e-01 -Si 4.097330e+00 1.373730e+00 4.043240e+00 -2.969610e-01 -1.774910e-01 3.192300e-01 -Si 6.799070e+00 4.036090e+00 4.122140e+00 -1.872550e-01 1.843050e-01 -1.798650e-01 -Si 9.501270e+00 6.774600e+00 4.104250e+00 -2.930260e-01 5.234590e-01 -2.034390e-01 -Si 6.799250e+00 1.350590e+00 6.809050e+00 2.785980e-01 -2.202680e-01 -4.839970e-01 -Si 9.529880e+00 4.115010e+00 6.779510e+00 3.146950e-01 -8.584240e-01 3.229740e-01 -Si 9.509720e+00 1.356040e+00 9.513730e+00 -1.479510e-01 3.888020e-01 -1.759930e-01 -Si 1.320830e+00 6.767480e+00 1.363050e+00 4.644450e-01 2.667400e-01 2.353510e-01 -Si 4.085060e+00 9.485260e+00 1.364450e+00 -6.088520e-02 1.036030e-01 -7.566720e-02 -Si 1.357120e+00 4.069990e+00 4.079690e+00 2.889460e-01 1.383340e-01 -1.589350e-02 -Si 4.075420e+00 6.787150e+00 4.075480e+00 -6.126470e-01 1.951150e-01 2.083960e-01 -Si 6.783220e+00 9.485690e+00 4.035510e+00 2.670190e-02 2.489520e-01 5.100850e-02 -Si 1.421260e+00 1.368290e+00 6.777280e+00 -4.138700e-01 -1.352550e-01 -1.264970e-01 -Si 4.096880e+00 4.081860e+00 6.798470e+00 5.198180e-03 2.321850e-01 1.457820e-01 -Si 6.815870e+00 6.792830e+00 6.814150e+00 -5.880620e-01 1.201940e-01 -2.374480e-01 -Si 9.491030e+00 9.511830e+00 6.795910e+00 2.561200e-01 -1.461690e-01 -2.912370e-01 -Si 4.092070e+00 1.370110e+00 9.482640e+00 -1.723790e-01 3.953080e-02 5.758070e-01 -Si 6.765400e+00 4.091590e+00 9.498530e+00 3.979840e-01 -2.673060e-01 2.468020e-01 -Si 9.488890e+00 6.775570e+00 9.516570e+00 -1.653570e-01 4.412880e-01 1.458660e-01 -Si 1.354690e+00 9.503080e+00 4.057990e+00 -1.934780e-01 2.349310e-01 -1.200650e-01 -Si 1.365640e+00 6.820880e+00 6.796380e+00 -1.973740e-01 -1.795000e-01 -3.922930e-02 -Si 4.054570e+00 9.534830e+00 6.768790e+00 8.097680e-02 2.771480e-02 2.009120e-02 -Si 1.321590e+00 4.115820e+00 9.507240e+00 2.921360e-01 -4.371770e-01 -5.298990e-02 -Si 4.065400e+00 6.788860e+00 9.498950e+00 -3.392720e-01 3.955050e-01 2.366950e-01 -Si 6.789830e+00 9.508250e+00 9.475240e+00 -3.146680e-01 8.514540e-02 1.876020e-01 -Si 1.358900e+00 9.523070e+00 9.500440e+00 -1.012520e-01 -2.801140e-01 5.898040e-02 -Si 5.438600e+00 -1.199880e-03 6.799920e-03 8.332860e-02 7.231760e-03 -1.865050e-01 -Si 8.131460e+00 2.725700e+00 3.024910e-02 2.050270e-01 4.581140e-02 -4.714670e-01 -Si 8.187170e+00 -1.402270e-03 2.703570e+00 -2.163020e-01 -3.191610e-01 8.736970e-02 -Si -2.211100e-02 8.680820e-03 -2.609250e-02 2.163670e-01 -3.442260e-01 2.877730e-01 -Si 2.679380e+00 2.719990e+00 -2.178260e-02 2.557190e-01 -1.116230e-01 -2.170310e-01 -Si 5.364780e+00 5.404390e+00 -8.780190e-03 5.490440e-01 1.076910e-01 -1.490660e-01 -Si 8.096600e+00 8.148700e+00 -1.163300e-02 3.141370e-02 -7.012230e-01 1.855370e-01 -Si 2.729600e+00 -1.645670e-02 2.700510e+00 -2.237850e-01 4.074850e-01 -5.469910e-02 -Si 5.475710e+00 2.687930e+00 2.708530e+00 -3.849240e-01 4.887700e-01 -9.857530e-02 -Si 8.113300e+00 5.418880e+00 2.781270e+00 1.771980e-01 -4.110290e-02 -5.343950e-01 -Si 5.432160e+00 -7.924950e-03 5.399080e+00 2.213550e-01 2.824040e-01 2.305410e-01 -Si 8.197430e+00 2.702500e+00 5.446730e+00 -2.814070e-01 -2.014910e-03 1.038910e-01 -Si 8.184370e+00 -1.259980e-02 8.151980e+00 -5.616840e-01 3.456940e-01 4.865900e-02 -Si -3.103630e-02 5.454460e+00 1.987240e-02 -1.630300e-01 -4.807880e-01 8.938310e-03 -Si 2.697620e+00 8.147520e+00 4.262320e-02 -4.521510e-04 -1.499410e-01 -7.043370e-01 -Si 2.990690e-02 2.710010e+00 2.710810e+00 -2.339970e-01 1.335180e-01 -4.592250e-02 -Si 2.711510e+00 5.421400e+00 2.713020e+00 4.215150e-02 -1.204910e-01 -9.370270e-02 -Si 5.410840e+00 8.105070e+00 2.708830e+00 1.974630e-01 2.948600e-01 -7.169970e-03 -Si 1.489470e-02 -5.222980e-03 5.435590e+00 1.507070e-01 2.157200e-01 -1.981530e-02 -Si 2.759950e+00 2.760790e+00 5.442530e+00 -1.378520e-01 -5.564340e-01 -4.690430e-01 -Si 5.429070e+00 5.446750e+00 5.433210e+00 3.877270e-01 -1.885910e-01 3.089650e-01 -Si 8.114310e+00 8.172230e+00 5.433700e+00 5.293520e-01 -3.702190e-01 2.238640e-02 -Si 2.734290e+00 2.589470e-02 8.155040e+00 -3.254000e-02 -2.745290e-01 -1.742000e-01 -Si 5.450710e+00 2.712310e+00 8.143850e+00 -9.366050e-02 1.712850e-01 -6.333190e-02 -Si 8.178840e+00 5.429660e+00 8.156910e+00 -4.860430e-01 -1.301050e-02 -3.461580e-03 -Si -7.595700e-03 8.130080e+00 2.719230e+00 -2.793270e-01 6.124740e-02 -6.665050e-02 -Si 1.367610e-02 5.448030e+00 5.420660e+00 2.196190e-01 4.387080e-02 3.178050e-01 -Si 2.684410e+00 8.203960e+00 5.424100e+00 5.749400e-01 -8.257190e-01 -6.268740e-02 -Si 4.261340e-02 2.681270e+00 8.134420e+00 -5.788010e-01 7.764220e-01 7.213350e-03 -Si 2.722680e+00 5.436160e+00 8.154810e+00 -2.143870e-01 1.217260e-01 -2.189930e-01 -Si 5.394140e+00 8.172250e+00 8.123170e+00 4.521700e-01 -3.192680e-01 1.525400e-01 -Si -3.924960e-02 8.141900e+00 8.160120e+00 5.241900e-01 1.923940e-01 -2.679370e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968496e+02 stress="-3.655804e+02 -3.689089e+02 -3.432616e+02 -8.834351e+02 1.356003e+03 2.501146e+03" pbc="T T T" -Si 6.825030e+00 1.338850e+00 1.363980e+00 -7.703530e-02 1.262430e-01 -5.944060e-02 -Si 9.470920e+00 4.088710e+00 1.399270e+00 4.208100e-01 2.294110e-02 7.866170e-02 -Si 9.552150e+00 1.373530e+00 4.044930e+00 -1.617240e-01 -4.659290e-01 4.704360e-01 -Si 1.332620e+00 1.349420e+00 1.325530e+00 5.344920e-01 -1.213020e-01 2.094870e-01 -Si 4.043230e+00 4.022120e+00 1.324840e+00 2.755940e-01 2.439720e-01 7.411480e-01 -Si 6.743870e+00 6.717140e+00 1.347530e+00 2.118950e-01 6.279770e-01 2.105200e-01 -Si 9.497630e+00 9.475360e+00 1.316430e+00 4.841090e-02 1.442260e-01 1.449040e-01 -Si 4.090430e+00 1.377440e+00 4.041290e+00 -2.851480e-01 -7.144910e-02 3.634410e-01 -Si 6.793110e+00 4.039950e+00 4.145670e+00 -1.067050e-01 5.231530e-02 -5.391410e-01 -Si 9.503180e+00 6.770400e+00 4.095240e+00 -3.370170e-01 8.067100e-01 -2.224870e-02 -Si 6.785170e+00 1.357240e+00 6.819280e+00 3.171250e-01 -5.851500e-01 -6.646370e-01 -Si 9.531070e+00 4.115180e+00 6.787850e+00 4.387300e-01 -8.588800e-01 -1.306920e-01 -Si 9.485310e+00 1.364730e+00 9.543110e+00 4.818880e-01 3.467480e-01 -7.875080e-01 -Si 1.328990e+00 6.761400e+00 1.361500e+00 3.653960e-01 4.457610e-01 4.843280e-01 -Si 4.100630e+00 9.487210e+00 1.361540e+00 -3.091160e-01 2.145780e-01 2.991920e-01 -Si 1.357020e+00 4.075740e+00 4.068950e+00 4.614950e-01 -4.074320e-02 2.369890e-01 -Si 4.074580e+00 6.787340e+00 4.071450e+00 -7.160530e-01 6.762280e-02 2.467670e-01 -Si 6.784190e+00 9.480200e+00 4.042300e+00 -9.554970e-02 5.207960e-01 -3.261630e-01 -Si 1.436520e+00 1.369020e+00 6.765620e+00 -7.225670e-01 -4.178940e-01 1.738970e-01 -Si 4.117600e+00 4.070390e+00 6.788170e+00 -4.045090e-01 3.937440e-01 5.065150e-01 -Si 6.825790e+00 6.784010e+00 6.818460e+00 -8.315080e-01 3.540180e-01 -4.146340e-01 -Si 9.495470e+00 9.491520e+00 6.801360e+00 1.023970e-01 1.972700e-01 -3.809410e-01 -Si 4.094890e+00 1.390190e+00 9.486100e+00 -1.760400e-01 -4.968600e-01 6.965190e-01 -Si 6.765420e+00 4.098320e+00 9.479920e+00 4.607200e-01 -4.447850e-01 5.378890e-01 -Si 9.487410e+00 6.771680e+00 9.531040e+00 -1.424820e-01 4.473080e-01 -2.055250e-01 -Si 1.354200e+00 9.496950e+00 4.064430e+00 -3.112980e-01 3.743220e-01 -3.248620e-01 -Si 1.358140e+00 6.827940e+00 6.805140e+00 3.855630e-02 -2.327780e-01 -2.506850e-01 -Si 4.045050e+00 9.553610e+00 6.770580e+00 6.991080e-02 -3.431740e-01 -6.269560e-02 -Si 1.311140e+00 4.119420e+00 9.492030e+00 3.621270e-01 -4.654110e-01 2.880950e-01 -Si 4.064890e+00 6.784440e+00 9.491020e+00 -2.964820e-01 5.215940e-01 4.689500e-01 -Si 6.797630e+00 9.497600e+00 9.479700e+00 -4.078390e-01 5.050030e-01 9.476350e-02 -Si 1.364620e+00 9.516240e+00 9.492730e+00 -2.240000e-01 -3.647850e-01 4.280120e-01 -Si 5.444170e+00 5.273180e-03 2.269020e-02 8.920310e-02 -6.569440e-02 -6.557590e-01 -Si 8.138660e+00 2.739830e+00 3.224780e-02 -2.557730e-01 8.994240e-02 -4.789850e-01 -Si 8.200810e+00 2.640800e-03 2.692370e+00 -4.338290e-01 -4.049970e-01 2.924080e-01 -Si -1.889660e-02 3.575320e-03 -2.980380e-02 1.230110e-01 -3.176550e-01 3.080050e-01 -Si 2.688100e+00 2.720460e+00 -3.087220e-02 -2.096590e-01 -6.844400e-02 -1.954570e-01 -Si 5.372250e+00 5.395070e+00 -6.290490e-03 3.280060e-01 1.102210e-01 -2.939630e-01 -Si 8.092020e+00 8.141250e+00 -2.602270e-02 2.366690e-01 -6.088140e-01 5.028760e-01 -Si 2.726180e+00 -8.993720e-03 2.709150e+00 -1.934370e-01 2.067070e-01 -2.609620e-01 -Si 5.476340e+00 2.688220e+00 2.702490e+00 -3.710480e-01 4.937070e-01 4.319410e-02 -Si 8.110500e+00 5.424460e+00 2.787010e+00 1.037280e-01 -2.257520e-01 -4.824600e-01 -Si 5.419230e+00 -1.018510e-02 5.385820e+00 3.951680e-01 4.641440e-01 4.753960e-01 -Si 8.192790e+00 2.682160e+00 5.454370e+00 -1.905150e-01 3.757960e-01 1.361460e-01 -Si 8.191270e+00 -5.068680e-03 8.146440e+00 -7.194460e-01 1.671200e-01 2.537870e-01 -Si -3.278600e-02 5.467800e+00 3.343410e-02 -1.370150e-01 -7.674100e-01 -2.115370e-01 -Si 2.703880e+00 8.152090e+00 6.723340e-02 3.793540e-02 -2.612190e-01 -1.221540e+00 -Si 3.473740e-02 2.713470e+00 2.710790e+00 -4.214250e-01 2.967900e-01 -2.424440e-01 -Si 2.711740e+00 5.416640e+00 2.716850e+00 9.295980e-02 -1.041860e-01 -2.479400e-01 -Si 5.400670e+00 8.096680e+00 2.717020e+00 6.244770e-01 2.932670e-01 -2.815840e-01 -Si 7.448760e-03 -1.456060e-02 5.438480e+00 2.983910e-01 3.274860e-01 -5.223000e-02 -Si 2.755190e+00 2.760620e+00 5.459540e+00 3.607880e-02 -4.301150e-01 -9.649270e-01 -Si 5.420300e+00 5.450020e+00 5.432940e+00 5.625920e-01 -1.157660e-01 4.020950e-01 -Si 8.097410e+00 8.187560e+00 5.426950e+00 9.336330e-01 -8.637740e-01 1.660580e-01 -Si 2.724950e+00 1.866860e-02 8.177830e+00 2.061350e-01 1.036600e-01 -4.934880e-01 -Si 5.449350e+00 2.703310e+00 8.156200e+00 -3.692860e-02 4.281070e-01 -2.871340e-01 -Si 8.180070e+00 5.424350e+00 8.148060e+00 -3.386590e-01 1.144550e-01 2.138620e-01 -Si -1.085960e-02 8.137690e+00 2.711570e+00 -1.222000e-01 -1.572480e-01 8.773810e-03 -Si 3.751250e-02 5.456330e+00 5.410010e+00 -2.573800e-01 -8.778460e-02 5.184900e-01 -Si 2.677710e+00 8.198780e+00 5.405290e+00 7.074360e-01 -7.198340e-01 4.117030e-01 -Si 4.994530e-02 2.680470e+00 8.118900e+00 -8.649040e-01 5.374490e-01 3.643650e-01 -Si 2.713170e+00 5.430950e+00 8.153520e+00 6.285460e-02 1.090480e-01 -4.368650e-01 -Si 5.403290e+00 8.184170e+00 8.121880e+00 2.711880e-01 -5.096620e-01 7.397750e-02 -Si -3.906620e-02 8.138990e+00 8.162930e+00 4.582750e-01 8.644510e-02 1.247970e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965327e+02 stress="-3.151119e+02 -3.721349e+02 -2.720065e+02 -6.418040e+02 1.452107e+03 2.280418e+03" pbc="T T T" -Si 6.827930e+00 1.338160e+00 1.353800e+00 2.273620e-02 3.095150e-01 1.372420e-01 -Si 9.457150e+00 4.100890e+00 1.397240e+00 6.859400e-01 -1.025020e-01 2.245780e-01 -Si 9.558370e+00 1.379790e+00 4.041620e+00 -2.483800e-01 -6.093160e-01 5.136550e-01 -Si 1.330200e+00 1.347560e+00 1.324990e+00 6.058660e-01 -2.550930e-02 1.159640e-01 -Si 4.029210e+00 4.008510e+00 1.326730e+00 5.439080e-01 5.045090e-01 6.242860e-01 -Si 6.760950e+00 6.710570e+00 1.335560e+00 -1.582790e-01 7.158480e-01 4.585530e-01 -Si 9.501810e+00 9.473930e+00 1.315830e+00 -8.067950e-02 6.046730e-02 -5.160790e-02 -Si 4.081140e+00 1.380520e+00 4.042390e+00 -1.887130e-01 1.505530e-02 3.114900e-01 -Si 6.786260e+00 4.044270e+00 4.164620e+00 5.793450e-03 -6.053600e-02 -8.195330e-01 -Si 9.502240e+00 6.772970e+00 4.086030e+00 -2.956330e-01 8.604180e-01 1.386390e-01 -Si 6.773770e+00 1.358980e+00 6.823900e+00 3.021430e-01 -7.736410e-01 -7.071330e-01 -Si 9.535930e+00 4.108100e+00 6.795110e+00 4.104880e-01 -6.747290e-01 -5.252610e-01 -Si 9.464950e+00 1.376350e+00 9.565850e+00 9.869490e-01 2.288390e-01 -1.229580e+00 -Si 1.340250e+00 6.759080e+00 1.363990e+00 2.030400e-01 5.169670e-01 5.716560e-01 -Si 4.113580e+00 9.490980e+00 1.361090e+00 -5.095010e-01 2.824580e-01 5.322690e-01 -Si 1.360800e+00 4.081150e+00 4.060200e+00 5.152700e-01 -1.960650e-01 4.157330e-01 -Si 4.067760e+00 6.788070e+00 4.069490e+00 -5.945820e-01 -1.159080e-01 2.229100e-01 -Si 6.784390e+00 9.479090e+00 4.046400e+00 -1.542050e-01 6.610560e-01 -5.501750e-01 -Si 1.445640e+00 1.366270e+00 6.755450e+00 -9.392720e-01 -5.449130e-01 4.476270e-01 -Si 4.134890e+00 4.062230e+00 6.782100e+00 -7.565630e-01 4.704890e-01 7.154970e-01 -Si 6.828700e+00 6.778160e+00 6.819270e+00 -8.838320e-01 5.017160e-01 -5.036660e-01 -Si 9.500790e+00 9.472880e+00 6.803610e+00 -4.446100e-02 5.184140e-01 -3.690030e-01 -Si 4.096230e+00 1.406090e+00 9.495420e+00 -1.499860e-01 -9.156030e-01 6.411380e-01 -Si 6.769330e+00 4.101290e+00 9.465840e+00 4.302650e-01 -5.296060e-01 7.079140e-01 -Si 9.484740e+00 6.771550e+00 9.543770e+00 -6.968430e-02 3.494900e-01 -5.274750e-01 -Si 1.351110e+00 9.493960e+00 4.068140e+00 -3.290190e-01 4.132060e-01 -4.545600e-01 -Si 1.350970e+00 6.833010e+00 6.811790e+00 2.754500e-01 -2.680230e-01 -3.989840e-01 -Si 4.036180e+00 9.569460e+00 6.771840e+00 1.268050e-01 -6.918160e-01 -1.201700e-01 -Si 1.303770e+00 4.119080e+00 9.479220e+00 3.752710e-01 -4.246930e-01 5.382060e-01 -Si 4.061900e+00 6.784400e+00 9.487010e+00 -1.681810e-01 5.065270e-01 5.491320e-01 -Si 6.802000e+00 9.491170e+00 9.484970e+00 -4.137940e-01 7.502310e-01 1.789830e-02 -Si 1.368460e+00 9.506330e+00 9.488620e+00 -2.765500e-01 -3.543500e-01 6.752480e-01 -Si 5.450480e+00 1.118820e-02 3.307890e-02 4.902130e-02 -1.299950e-01 -9.437200e-01 -Si 8.143770e+00 2.754690e+00 3.020070e-02 -5.762650e-01 7.701220e-02 -3.915570e-01 -Si 8.210770e+00 3.272260e-03 2.683630e+00 -5.832170e-01 -3.976590e-01 4.365900e-01 -Si -1.462800e-02 -4.197780e-03 -3.090110e-02 2.591720e-02 -2.067670e-01 2.844600e-01 -Si 2.695090e+00 2.720340e+00 -4.155380e-02 -5.730650e-01 -2.442600e-02 -5.339990e-02 -Si 5.382510e+00 5.386710e+00 -6.251170e-03 8.146250e-02 1.309640e-01 -3.356760e-01 -Si 8.089450e+00 8.128700e+00 -3.616050e-02 4.078800e-01 -3.372180e-01 7.266010e-01 -Si 2.721130e+00 2.282350e-04 2.715600e+00 -1.240190e-01 -1.710600e-02 -3.843530e-01 -Si 5.473810e+00 2.692660e+00 2.696840e+00 -3.142580e-01 3.830910e-01 2.082540e-01 -Si 8.108590e+00 5.428160e+00 2.788640e+00 3.602530e-02 -3.215550e-01 -3.710280e-01 -Si 5.409620e+00 -8.540840e-03 5.376580e+00 4.757580e-01 5.318360e-01 6.194280e-01 -Si 8.186540e+00 2.664990e+00 5.463130e+00 -7.973720e-02 6.632460e-01 9.005310e-02 -Si 8.192100e+00 3.880150e-03 8.143010e+00 -7.331260e-01 -3.653980e-02 3.715740e-01 -Si -3.565760e-02 5.474670e+00 4.520800e-02 -3.486170e-02 -8.844570e-01 -3.918110e-01 -Si 2.710450e+00 8.154480e+00 8.155130e-02 5.684730e-02 -2.914520e-01 -1.462150e+00 -Si 3.602000e-02 2.719410e+00 2.708750e+00 -5.093310e-01 3.724710e-01 -3.487300e-01 -Si 2.712750e+00 5.411020e+00 2.718600e+00 1.231520e-01 -4.571060e-02 -3.169250e-01 -Si 5.395740e+00 8.090800e+00 2.722860e+00 8.917100e-01 2.773440e-01 -4.707570e-01 -Si 2.516160e-03 -2.113850e-02 5.440920e+00 3.772820e-01 3.654870e-01 -8.278330e-02 -Si 2.750710e+00 2.756790e+00 5.468430e+00 1.639210e-01 -2.557810e-01 -1.215460e+00 -Si 5.416250e+00 5.452310e+00 5.436050e+00 5.750460e-01 -3.209500e-02 3.908310e-01 -Si 8.088380e+00 8.195620e+00 5.421590e+00 1.111700e+00 -1.140770e+00 2.562920e-01 -Si 2.717330e+00 1.227280e-02 8.196470e+00 3.678440e-01 3.990310e-01 -6.825450e-01 -Si 5.447680e+00 2.697900e+00 8.166140e+00 3.494960e-02 5.564270e-01 -4.367190e-01 -Si 8.178410e+00 5.420010e+00 8.140980e+00 -1.588390e-01 2.151770e-01 3.400480e-01 -Si -1.516490e-02 8.144020e+00 2.703990e+00 4.663570e-02 -2.920820e-01 8.924350e-02 -Si 5.915450e-02 5.463870e+00 5.403730e+00 -7.118900e-01 -2.111160e-01 5.999720e-01 -Si 2.676960e+00 8.187530e+00 5.389950e+00 6.573550e-01 -4.541620e-01 7.987600e-01 -Si 4.999830e-02 2.684220e+00 8.106470e+00 -9.430420e-01 2.108050e-01 6.568410e-01 -Si 2.704150e+00 5.426680e+00 8.148590e+00 2.928770e-01 1.115380e-01 -5.147250e-01 -Si 5.414720e+00 8.191800e+00 8.121230e+00 1.292850e-02 -5.772090e-01 1.484890e-02 -Si -3.499520e-02 8.136820e+00 8.166780e+00 3.247320e-01 -1.632590e-02 2.160610e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.964212e+02 stress="-2.066990e+02 -2.868754e+02 -1.077142e+02 -2.089584e+02 1.168849e+03 1.327178e+03" pbc="T T T" -Si 6.830980e+00 1.340070e+00 1.344770e+00 5.558790e-02 4.327970e-01 2.929770e-01 -Si 9.449130e+00 4.112190e+00 1.397050e+00 7.728150e-01 -2.352380e-01 2.513740e-01 -Si 9.562450e+00 1.380910e+00 4.042660e+00 -3.372810e-01 -6.199200e-01 4.807080e-01 -Si 1.332860e+00 1.345490e+00 1.325430e+00 5.226110e-01 9.391770e-02 9.322810e-03 -Si 4.019790e+00 3.999180e+00 1.333870e+00 7.100340e-01 6.957000e-01 3.477520e-01 -Si 6.776700e+00 6.710040e+00 1.327450e+00 -4.659790e-01 6.415610e-01 6.075290e-01 -Si 9.505300e+00 9.473010e+00 1.314840e+00 -1.985670e-01 -4.305030e-02 -1.653990e-01 -Si 4.070280e+00 1.383690e+00 4.046110e+00 -2.009740e-02 4.917980e-02 1.723820e-01 -Si 6.779460e+00 4.048090e+00 4.176620e+00 1.223900e-01 -1.367550e-01 -9.679980e-01 -Si 9.498830e+00 6.782740e+00 4.077960e+00 -1.717030e-01 6.606840e-01 2.446330e-01 -Si 6.764950e+00 1.354260e+00 6.822550e+00 2.757250e-01 -7.273280e-01 -6.044990e-01 -Si 9.544210e+00 4.095320e+00 6.797980e+00 2.426170e-01 -3.591780e-01 -7.439500e-01 -Si 9.452890e+00 1.389880e+00 9.578220e+00 1.243160e+00 3.789150e-02 -1.415810e+00 -Si 1.353230e+00 6.761100e+00 1.371240e+00 1.242920e-02 4.684710e-01 4.582720e-01 -Si 4.122220e+00 9.497120e+00 1.365060e+00 -6.171620e-01 2.798500e-01 5.500850e-01 -Si 1.368890e+00 4.084930e+00 4.054940e+00 4.149230e-01 -2.835140e-01 4.810080e-01 -Si 4.055980e+00 6.787810e+00 4.069420e+00 -2.690170e-01 -2.896110e-01 1.544260e-01 -Si 6.783330e+00 9.483520e+00 4.045940e+00 -1.357290e-01 6.284270e-01 -5.562520e-01 -Si 1.446790e+00 1.358990e+00 6.749060e+00 -1.022860e+00 -4.742840e-01 6.399800e-01 -Si 4.145780e+00 4.058060e+00 6.782020e+00 -9.824030e-01 4.628670e-01 7.128750e-01 -Si 6.824170e+00 6.776550e+00 6.815850e+00 -7.365590e-01 5.438430e-01 -4.703170e-01 -Si 9.505750e+00 9.458640e+00 6.802760e+00 -1.575630e-01 7.594120e-01 -2.536240e-01 -Si 4.096290e+00 1.414290e+00 9.510110e+00 -1.069600e-01 -1.112240e+00 4.058210e-01 -Si 6.776880e+00 4.099810e+00 9.457730e+00 3.058200e-01 -4.896300e-01 7.324360e-01 -Si 9.481500e+00 6.774370e+00 9.552050e+00 3.927290e-02 1.669980e-01 -7.373720e-01 -Si 1.345280e+00 9.494450e+00 4.068010e+00 -2.350330e-01 3.458010e-01 -4.769080e-01 -Si 1.346120e+00 6.835780e+00 6.815080e+00 4.480430e-01 -2.947650e-01 -4.632550e-01 -Si 4.028440e+00 9.579450e+00 6.772110e+00 2.500590e-01 -9.301480e-01 -1.347090e-01 -Si 1.299580e+00 4.115130e+00 9.470930e+00 3.387530e-01 -3.259240e-01 6.321880e-01 -Si 4.057500e+00 6.788610e+00 9.487590e+00 1.755570e-02 3.451100e-01 4.560850e-01 -Si 6.802870e+00 9.491000e+00 9.490420e+00 -3.347150e-01 7.578360e-01 -3.666000e-02 -Si 1.369980e+00 9.493480e+00 9.490180e+00 -2.527620e-01 -2.235900e-01 7.481740e-01 -Si 5.457170e+00 1.599910e-02 3.555920e-02 -2.795660e-02 -1.770920e-01 -9.583630e-01 -Si 8.144110e+00 2.770150e+00 2.484370e-02 -6.503000e-01 -1.439600e-02 -2.302810e-01 -Si 8.215790e+00 5.555970e-04 2.678570e+00 -6.330950e-01 -2.966920e-01 4.798740e-01 -Si -1.012790e-02 -1.370030e-02 -2.958330e-02 -5.902830e-02 -3.114240e-02 2.219780e-01 -Si 2.697300e+00 2.719990e+00 -5.262530e-02 -7.405390e-01 6.169790e-03 1.839190e-01 -Si 5.393500e+00 5.379500e+00 -9.021740e-03 -1.360630e-01 1.830420e-01 -2.755520e-01 -Si 8.090320e+00 8.113330e+00 -4.016490e-02 4.891620e-01 4.592500e-02 8.011190e-01 -Si 2.715020e+00 9.330960e-03 2.718830e+00 -3.475410e-02 -2.026700e-01 -3.975780e-01 -Si 5.468600e+00 2.700330e+00 2.692960e+00 -2.284410e-01 1.861040e-01 3.579210e-01 -Si 8.107020e+00 5.429180e+00 2.787110e+00 2.212060e-03 -3.019440e-01 -2.312570e-01 -Si 5.404010e+00 -2.432670e-03 5.372560e+00 4.394840e-01 4.551230e-01 6.339270e-01 -Si 8.179590e+00 2.653410e+00 5.472590e+00 1.943720e-02 8.029920e-01 -4.164160e-02 -Si 8.186730e+00 1.252470e-02 8.142690e+00 -5.997590e-01 -2.268870e-01 3.858110e-01 -Si -3.879190e-02 5.474080e+00 5.367010e-02 1.185260e-01 -8.035810e-01 -4.980740e-01 -Si 2.717490e+00 8.154430e+00 8.355000e-02 5.551460e-02 -2.455470e-01 -1.370700e+00 -Si 3.302360e-02 2.728460e+00 2.703810e+00 -4.647300e-01 3.173730e-01 -3.229450e-01 -Si 2.714810e+00 5.405020e+00 2.717710e+00 1.265650e-01 4.263650e-02 -2.848910e-01 -Si 5.398310e+00 8.087310e+00 2.724740e+00 9.223170e-01 2.670150e-01 -5.290360e-01 -Si 7.630000e-04 -2.463340e-02 5.442660e+00 3.713030e-01 3.253980e-01 -1.083160e-01 -Si 2.747590e+00 2.750750e+00 5.467120e+00 2.186890e-01 -9.376310e-02 -1.151630e+00 -Si 5.417030e+00 5.454300e+00 5.442440e+00 4.290010e-01 1.613770e-02 2.774390e-01 -Si 8.088710e+00 8.194100e+00 5.418380e+00 1.031500e+00 -1.126750e+00 2.730210e-01 -Si 2.712790e+00 9.177600e-03 8.209350e+00 4.187630e-01 5.186940e-01 -7.265240e-01 -Si 5.446300e+00 2.697140e+00 8.172400e+00 9.161580e-02 5.145080e-01 -4.866110e-01 -Si 8.175370e+00 5.417480e+00 8.136720e+00 6.516450e-03 2.652760e-01 3.324340e-01 -Si -1.909750e-02 8.147910e+00 2.697170e+00 1.771190e-01 -3.174870e-01 1.613720e-01 -Si 7.476890e-02 5.469640e+00 5.402510e+00 -1.045630e+00 -2.937140e-01 5.427110e-01 -Si 2.681740e+00 8.172440e+00 5.381340e+00 4.446000e-01 -9.017730e-02 1.003310e+00 -Si 4.211860e-02 2.689800e+00 8.099570e+00 -7.891640e-01 -9.082010e-02 8.048640e-01 -Si 2.697590e+00 5.423400e+00 8.139360e+00 4.287570e-01 1.433350e-01 -4.045590e-01 -Si 5.426240e+00 8.194560e+00 8.120740e+00 -2.694290e-01 -5.195930e-01 -4.569670e-03 -Si -2.815720e-02 8.134530e+00 8.172410e+00 1.603960e-01 -8.263730e-02 2.115500e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965487e+02 stress="-3.779597e+01 -1.032828e+02 8.935024e+01 2.676746e+02 5.284878e+02 3.062187e+01" pbc="T T T" -Si 6.834440e+00 1.345640e+00 1.338220e+00 6.508530e-03 4.647790e-01 3.881250e-01 -Si 9.447620e+00 4.121490e+00 1.398920e+00 6.726570e-01 -3.403750e-01 1.560910e-01 -Si 9.563650e+00 1.376800e+00 4.047790e+00 -4.069680e-01 -4.977300e-01 3.771120e-01 -Si 1.339910e+00 1.344220e+00 1.325970e+00 2.943470e-01 2.029770e-01 -7.236500e-02 -Si 4.016380e+00 3.995750e+00 1.343940e+00 7.514670e-01 7.771360e-01 -1.664080e-02 -Si 6.788550e+00 6.714920e+00 1.324460e+00 -6.504210e-01 4.263150e-01 6.254270e-01 -Si 9.507120e+00 9.471730e+00 1.312530e+00 -2.675870e-01 -1.195640e-01 -1.580210e-01 -Si 4.059270e+00 1.387230e+00 4.051270e+00 1.829580e-01 1.754280e-02 -1.659790e-02 -Si 6.773690e+00 4.050780e+00 4.180430e+00 2.159730e-01 -1.642830e-01 -9.620640e-01 -Si 9.493980e+00 6.798030e+00 4.071950e+00 6.737150e-03 2.535370e-01 2.803350e-01 -Si 6.758520e+00 1.343440e+00 6.816090e+00 2.662230e-01 -4.578820e-01 -3.839270e-01 -Si 9.554500e+00 4.079500e+00 6.794640e+00 -2.597600e-02 1.013460e-02 -7.233530e-01 -Si 9.451290e+00 1.403700e+00 9.578620e+00 1.196310e+00 -2.055870e-01 -1.320770e+00 -Si 1.366320e+00 6.767080e+00 1.382300e+00 -1.699580e-01 3.154750e-01 1.653230e-01 -Si 4.125640e+00 9.505610e+00 1.373590e+00 -6.089920e-01 1.960450e-01 3.463010e-01 -Si 1.380450e+00 4.086330e+00 4.053720e+00 1.688370e-01 -2.815330e-01 4.275300e-01 -Si 4.041980e+00 6.785120e+00 4.070660e+00 1.817910e-01 -3.847130e-01 6.590210e-02 -Si 6.781140e+00 9.493240e+00 4.040850e+00 -4.760930e-02 4.284310e-01 -3.457880e-01 -Si 1.439260e+00 1.347760e+00 6.748080e+00 -9.531590e-01 -2.203530e-01 7.149680e-01 -Si 4.148340e+00 4.057810e+00 6.787920e+00 -1.044830e+00 3.823640e-01 5.032260e-01 -Si 6.813420e+00 6.779540e+00 6.808470e+00 -4.295820e-01 4.765880e-01 -3.154190e-01 -Si 9.509390e+00 9.450840e+00 6.799800e+00 -2.192920e-01 8.791250e-01 -6.428730e-02 -Si 4.095430e+00 1.413120e+00 9.528200e+00 -6.062190e-02 -1.043880e+00 3.537280e-02 -Si 6.786990e+00 4.094200e+00 9.455820e+00 1.102380e-01 -3.267320e-01 6.210670e-01 -Si 9.478600e+00 6.778590e+00 9.554120e+00 1.598210e-01 -5.870240e-02 -7.827520e-01 -Si 1.337490e+00 9.497840e+00 4.063880e+00 -4.693010e-02 1.937190e-01 -3.809690e-01 -Si 1.345040e+00 6.836030e+00 6.814450e+00 5.055750e-01 -3.142040e-01 -4.420610e-01 -Si 4.022870e+00 9.581570e+00 6.771250e+00 4.074240e-01 -9.945510e-01 -9.682810e-02 -Si 1.298280e+00 4.108410e+00 9.467940e+00 2.720890e-01 -1.882700e-01 5.543770e-01 -Si 4.053260e+00 6.795700e+00 9.491980e+00 2.151220e-01 7.531150e-02 2.205300e-01 -Si 6.800910e+00 9.497180e+00 9.495570e+00 -1.937280e-01 5.354410e-01 -6.680080e-02 -Si 1.369380e+00 9.478770e+00 9.498030e+00 -1.642100e-01 1.446920e-02 6.363290e-01 -Si 5.463620e+00 1.930630e-02 3.001100e-02 -1.216600e-01 -1.996790e-01 -6.918720e-01 -Si 8.139050e+00 2.785430e+00 1.753320e-02 -4.541470e-01 -1.835240e-01 -3.548210e-02 -Si 8.215450e+00 -4.657960e-03 2.677560e+00 -5.777430e-01 -1.243730e-01 4.123470e-01 -Si -6.119420e-03 -2.344810e-02 -2.637710e-02 -1.223350e-01 1.756210e-01 1.342180e-01 -Si 2.693320e+00 2.719690e+00 -6.208870e-02 -6.702400e-01 1.938570e-02 4.607310e-01 -Si 5.403360e+00 5.373880e+00 -1.410520e-02 -2.822140e-01 2.652100e-01 -1.404550e-01 -Si 8.095300e+00 8.098370e+00 -3.741140e-02 4.485380e-01 4.434890e-01 7.047760e-01 -Si 2.708620e+00 1.675340e-02 2.718720e+00 5.303360e-02 -3.046160e-01 -3.074080e-01 -Si 5.461440e+00 2.709580e+00 2.692120e+00 -1.311950e-01 -4.680730e-02 4.519100e-01 -Si 8.105500e+00 5.427690e+00 2.783590e+00 1.676610e-02 -1.771470e-01 -9.527010e-02 -Si 5.402110e+00 7.486920e-03 5.373900e+00 3.005410e-01 2.428240e-01 5.236290e-01 -Si 8.172780e+00 2.648600e+00 5.481650e+00 8.310900e-02 7.783840e-01 -2.388720e-01 -Si 8.176290e+00 1.925430e-02 8.145630e+00 -3.520660e-01 -3.700660e-01 3.068520e-01 -Si -4.089940e-02 5.466720e+00 5.791680e-02 2.841560e-01 -5.458160e-01 -5.174680e-01 -Si 2.725000e+00 8.152300e+00 7.399160e-02 3.802860e-02 -1.447280e-01 -9.794060e-01 -Si 2.612530e-02 2.740130e+00 2.696200e+00 -2.961520e-01 1.251930e-01 -1.601040e-01 -Si 2.717930e+00 5.399400e+00 2.714430e+00 1.031390e-01 1.395540e-01 -1.664790e-01 -Si 5.408610e+00 8.086120e+00 2.722190e+00 7.048350e-01 2.714050e-01 -4.410650e-01 -Si 2.140580e-03 -2.538040e-02 5.443470e+00 2.839920e-01 2.200830e-01 -1.254520e-01 -Si 2.746290e+00 2.743860e+00 5.456130e+00 1.889290e-01 1.103230e-02 -7.885460e-01 -Si 5.421410e+00 5.456370e+00 5.451160e+00 1.733580e-01 -1.479330e-03 8.867030e-02 -Si 8.097730e+00 8.183110e+00 5.417460e+00 7.272970e-01 -8.166700e-01 2.149060e-01 -Si 2.711760e+00 1.038320e-02 8.216080e+00 3.568490e-01 4.242080e-01 -6.526820e-01 -Si 5.445680e+00 2.700680e+00 8.174560e+00 1.085890e-01 3.106800e-01 -4.371300e-01 -Si 8.172360e+00 5.417190e+00 8.135220e+00 1.200890e-01 2.520860e-01 1.885030e-01 -Si -2.155960e-02 8.149140e+00 2.691720e+00 2.375730e-01 -2.414660e-01 2.131190e-01 -Si 8.154190e-02 5.472920e+00 5.405850e+00 -1.185180e+00 -3.187850e-01 3.589100e-01 -Si 2.690270e+00 8.156590e+00 5.381170e+00 1.322260e-01 2.857820e-01 9.716840e-01 -Si 2.760270e-02 2.694690e+00 8.099460e+00 -4.382190e-01 -2.808130e-01 7.681210e-01 -Si 2.694620e+00 5.421360e+00 8.126790e+00 4.506790e-01 1.981450e-01 -1.162170e-01 -Si 5.435480e+00 8.192920e+00 8.120250e+00 -5.102710e-01 -3.655830e-01 2.303260e-02 -Si -1.993460e-02 8.131580e+00 8.179790e+00 5.489350e-03 -9.256310e-02 1.031220e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967316e+02 stress="6.000940e+01 2.777220e+01 1.144592e+02 6.665942e+02 -2.904829e+02 -1.150683e+03" pbc="T T T" -Si 6.837910e+00 1.355130e+00 1.334950e+00 -1.126440e-01 3.954030e-01 4.194960e-01 -Si 9.451790e+00 4.127900e+00 1.402080e+00 4.362090e-01 -3.926740e-01 -2.409060e-02 -Si 9.561390e+00 1.368500e+00 4.056110e+00 -4.336390e-01 -2.725240e-01 2.158690e-01 -Si 1.349420e+00 1.344670e+00 1.325930e+00 -3.015400e-02 2.706150e-01 -9.821540e-02 -Si 4.019330e+00 3.998900e+00 1.353860e+00 6.718720e-01 7.321560e-01 -3.753490e-01 -Si 6.794920e+00 6.723400e+00 1.326760e+00 -6.840390e-01 1.360180e-01 5.142070e-01 -Si 9.506700e+00 9.469480e+00 1.308940e+00 -2.661610e-01 -1.288210e-01 -3.022880e-02 -Si 4.049820e+00 1.390880e+00 4.056290e+00 3.689000e-01 -7.256850e-02 -2.013530e-01 -Si 6.769750e+00 4.052090e+00 4.176070e+00 2.666180e-01 -1.385280e-01 -8.124570e-01 -Si 9.489200e+00 6.815430e+00 4.068290e+00 1.918500e-01 -2.560740e-01 2.505540e-01 -Si 6.754390e+00 1.328800e+00 6.806380e+00 2.796760e-01 -4.348400e-02 -1.003100e-01 -Si 9.564530e+00 4.063740e+00 6.785240e+00 -3.392010e-01 3.497220e-01 -4.766120e-01 -Si 9.459760e+00 1.415740e+00 9.567860e+00 8.691480e-01 -4.609750e-01 -9.793640e-01 -Si 1.377980e+00 6.775720e+00 1.394710e+00 -3.118360e-01 9.670660e-02 -2.298930e-01 -Si 4.123910e+00 9.515730e+00 1.384980e+00 -4.895860e-01 3.994010e-02 -1.509910e-02 -Si 1.393380e+00 4.085380e+00 4.056100e+00 -1.703530e-01 -1.980030e-01 2.829470e-01 -Si 4.029550e+00 6.779220e+00 4.072460e+00 6.407870e-01 -3.500690e-01 -1.940130e-02 -Si 6.778580e+00 9.506550e+00 4.032900e+00 8.505210e-02 1.114280e-01 1.398840e-02 -Si 1.423660e+00 1.334730e+00 6.753150e+00 -7.308220e-01 1.501430e-01 6.568820e-01 -Si 4.142050e+00 4.060810e+00 6.798040e+00 -9.389030e-01 2.470930e-01 1.526770e-01 -Si 6.799050e+00 6.786540e+00 6.798440e+00 -4.270200e-02 3.137200e-01 -7.641410e-02 -Si 9.511200e+00 9.450490e+00 6.796290e+00 -2.229140e-01 8.530570e-01 1.462970e-01 -Si 4.094040e+00 1.403150e+00 9.546550e+00 -2.341750e-02 -7.384420e-01 -3.838340e-01 -Si 6.798030e+00 4.085860e+00 9.459170e+00 -1.160260e-01 -7.674410e-02 4.109430e-01 -Si 9.477060e+00 6.782310e+00 9.549580e+00 2.640900e-01 -2.706490e-01 -6.575970e-01 -Si 1.329340e+00 9.502870e+00 4.056550e+00 1.927240e-01 -7.362770e-04 -1.846600e-01 -Si 1.348200e+00 6.833590e+00 6.810080e+00 4.266510e-01 -3.188260e-01 -3.441860e-01 -Si 4.020800e+00 9.575290e+00 6.769600e+00 5.436800e-01 -8.641210e-01 -1.026470e-02 -Si 1.299320e+00 4.100080e+00 9.469610e+00 2.008290e-01 -3.747790e-02 3.444750e-01 -Si 4.050850e+00 6.803420e+00 9.498220e+00 3.733500e-01 -2.301290e-01 -8.445780e-02 -Si 6.797310e+00 9.507840e+00 9.500170e+00 -3.178170e-02 1.528880e-01 -7.241890e-02 -Si 1.367400e+00 9.464240e+00 9.511240e+00 -3.532270e-02 3.086390e-01 3.682140e-01 -Si 5.469020e+00 2.092060e-02 1.866500e-02 -2.069730e-01 -1.914280e-01 -2.249430e-01 -Si 8.130250e+00 2.799100e+00 9.905010e-03 -4.886460e-02 -4.046880e-01 1.413040e-01 -Si 8.210210e+00 -1.091780e-02 2.680020e+00 -4.380000e-01 7.858830e-02 2.575710e-01 -Si -3.142280e-03 -3.169370e-02 -2.202330e-02 -1.586920e-01 3.736510e-01 3.908930e-02 -Si 2.683730e+00 2.719540e+00 -6.761900e-02 -3.836840e-01 2.199780e-02 7.035230e-01 -Si 5.410880e+00 5.370550e+00 -2.037160e-02 -3.329220e-01 3.611260e-01 2.746350e-02 -Si 8.104040e+00 8.087150e+00 -2.871320e-02 2.899120e-01 7.526500e-01 4.576260e-01 -Si 2.702650e+00 2.163150e-02 2.716020e+00 1.227080e-01 -3.068730e-01 -1.519720e-01 -Si 5.453150e+00 2.718440e+00 2.695100e+00 -3.698550e-02 -2.558610e-01 4.581060e-01 -Si 8.104160e+00 5.424710e+00 2.779220e+00 7.389770e-02 9.423900e-03 1.149150e-02 -Si 5.402740e+00 1.942730e-02 5.379670e+00 1.061960e-01 -5.939820e-02 3.220730e-01 -Si 8.166650e+00 2.650380e+00 5.488650e+00 1.009410e-01 6.131110e-01 -4.571150e-01 -Si 8.162870e+00 2.286010e-02 8.151150e+00 -4.546350e-02 -4.367000e-01 1.613690e-01 -Si -4.058850e-02 5.454760e+00 5.777440e-02 4.188300e-01 -1.776580e-01 -4.599030e-01 -Si 2.732820e+00 8.148950e+00 5.615940e-02 8.472070e-03 -1.883150e-02 -3.960850e-01 -Si 1.673630e-02 2.752810e+00 2.687280e+00 -5.446990e-02 -1.682050e-01 1.032660e-01 -Si 2.721920e+00 5.394960e+00 2.709750e+00 5.902460e-02 2.222080e-01 -3.162450e-03 -Si 5.424840e+00 8.087270e+00 2.715940e+00 2.959790e-01 2.846470e-01 -2.272420e-01 -Si 5.913230e-03 -2.426350e-02 5.443220e+00 1.351840e-01 7.830170e-02 -1.288470e-01 -Si 2.746550e+00 2.737020e+00 5.438520e+00 7.444320e-02 4.325740e-02 -2.175280e-01 -Si 5.427250e+00 5.458390e+00 5.460630e+00 -1.135710e-01 -9.010350e-02 -1.309560e-01 -Si 8.112910e+00 8.165270e+00 5.418350e+00 2.857250e-01 -2.766800e-01 1.012620e-01 -Si 2.713740e+00 1.509540e-02 8.217250e+00 2.088890e-01 1.400270e-01 -5.085490e-01 -Si 5.445950e+00 2.706820e+00 8.173010e+00 7.526710e-02 5.056190e-03 -3.099440e-01 -Si 8.170320e+00 5.419020e+00 8.135270e+00 1.607010e-01 1.795810e-01 -4.814480e-02 -Si -2.203490e-02 8.148350e+00 2.688080e+00 2.236860e-01 -1.008730e-01 2.358890e-01 -Si 7.829850e-02 5.473500e+00 5.412220e+00 -1.098010e+00 -2.905180e-01 9.098530e-02 -Si 2.699920e+00 8.143150e+00 5.389190e+00 -1.911230e-01 5.868330e-01 7.084200e-01 -Si 9.401180e-03 2.697270e+00 8.105810e+00 2.116750e-02 -3.217330e-01 5.617580e-01 -Si 2.695450e+00 5.421020e+00 8.113300e+00 3.663520e-01 2.507950e-01 2.811010e-01 -Si 5.440410e+00 8.188190e+00 8.119980e+00 -6.439810e-01 -1.643440e-01 8.998860e-02 -Si -1.163410e-02 8.127880e+00 8.187990e+00 -1.065670e-01 -4.403980e-02 -8.823860e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967754e+02 stress="-3.956336e+01 -6.540344e+01 -1.524440e+02 9.045797e+02 -9.856836e+02 -1.885073e+03" pbc="T T T" -Si 6.840390e+00 1.367940e+00 1.335250e+00 -2.653330e-01 2.363540e-01 3.957140e-01 -Si 9.459670e+00 4.130990e+00 1.405020e+00 1.540390e-01 -3.835690e-01 -2.261850e-01 -Si 9.555440e+00 1.357880e+00 4.066260e+00 -3.992960e-01 1.005680e-03 1.837110e-02 -Si 1.358660e+00 1.347390e+00 1.325100e+00 -3.724670e-01 2.770750e-01 -5.347730e-02 -Si 4.027990e+00 4.008260e+00 1.360630e+00 4.957940e-01 5.694860e-01 -6.350950e-01 -Si 6.795510e+00 6.733070e+00 1.333400e+00 -5.755150e-01 -1.377590e-01 3.088370e-01 -Si 9.504030e+00 9.466180e+00 1.305150e+00 -1.947520e-01 -5.179070e-02 1.777760e-01 -Si 4.043500e+00 1.393890e+00 4.059630e+00 4.880910e-01 -1.972160e-01 -3.268730e-01 -Si 6.768060e+00 4.052250e+00 4.164810e+00 2.640000e-01 -6.638920e-02 -5.588460e-01 -Si 9.486030e+00 6.830660e+00 4.066760e+00 3.315540e-01 -7.295850e-01 1.732010e-01 -Si 6.752670e+00 1.313800e+00 6.795810e+00 3.045320e-01 3.977910e-01 1.768620e-01 -Si 9.571670e+00 4.050910e+00 6.771860e+00 -6.281210e-01 5.878490e-01 -8.972770e-02 -Si 9.475560e+00 1.423850e+00 9.548800e+00 3.556170e-01 -6.765080e-01 -4.746460e-01 -Si 1.387000e+00 6.785180e+00 1.405150e+00 -3.901280e-01 -1.316690e-01 -6.147560e-01 -Si 4.118030e+00 9.526160e+00 1.396220e+00 -2.934910e-01 -1.583730e-01 -4.153260e-01 -Si 1.404850e+00 4.082760e+00 4.060890e+00 -5.196580e-01 -6.701400e-02 9.675280e-02 -Si 4.022530e+00 6.770410e+00 4.074120e+00 9.832420e-01 -1.706790e-01 -8.281510e-02 -Si 6.776760e+00 9.520790e+00 4.025100e+00 2.213720e-01 -2.414220e-01 4.126350e-01 -Si 1.401870e+00 1.322990e+00 6.763770e+00 -3.817090e-01 5.298060e-01 4.752130e-01 -Si 4.127800e+00 4.065910e+00 6.809450e+00 -6.917170e-01 7.892110e-02 -2.319600e-01 -Si 6.784290e+00 6.796200e+00 6.787780e+00 3.211280e-01 9.307300e-02 1.827850e-01 -Si 9.511130e+00 9.457350e+00 6.794010e+00 -1.741240e-01 6.799650e-01 3.164100e-01 -Si 4.092440e+00 1.386950e+00 9.561650e+00 -6.851950e-03 -2.865370e-01 -7.448740e-01 -Si 6.808090e+00 4.076870e+00 9.466020e+00 -3.239960e-01 1.986500e-01 1.552240e-01 -Si 9.477770e+00 6.783760e+00 9.539500e+00 3.278900e-01 -4.092820e-01 -4.027490e-01 -Si 1.322840e+00 9.507900e+00 4.047670e+00 4.248840e-01 -1.851110e-01 6.566370e-02 -Si 1.354940e+00 6.828430e+00 6.802790e+00 2.268420e-01 -2.977230e-01 -1.859980e-01 -Si 4.023330e+00 9.561710e+00 6.767880e+00 5.977620e-01 -5.689410e-01 1.051600e-01 -Si 1.302090e+00 4.091410e+00 9.474210e+00 1.495560e-01 9.849690e-02 8.287370e-02 -Si 4.051580e+00 6.809190e+00 9.503750e+00 4.507040e-01 -4.847580e-01 -3.648070e-01 -Si 6.793410e+00 9.519780e+00 9.504150e+00 1.038010e-01 -2.820530e-01 -5.710310e-02 -Si 1.365120e+00 9.452340e+00 9.527540e+00 9.939130e-02 5.859370e-01 5.700960e-03 -Si 5.472680e+00 2.091470e-02 5.429670e-03 -2.610020e-01 -1.498060e-01 3.016550e-01 -Si 8.121080e+00 2.809290e+00 3.443390e-03 4.393820e-01 -6.328610e-01 2.528550e-01 -Si 8.201240e+00 -1.651440e-02 2.684660e+00 -2.541590e-01 2.652760e-01 6.331910e-02 -Si -1.508860e-03 -3.676530e-02 -1.732590e-02 -1.682920e-01 5.223120e-01 -4.492970e-02 -Si 2.670960e+00 2.719590e+00 -6.718460e-02 4.178730e-02 2.503220e-02 8.380480e-01 -Si 5.415600e+00 5.370320e+00 -2.641270e-02 -2.850030e-01 4.445880e-01 1.806350e-01 -Si 8.115230e+00 8.082280e+00 -1.615080e-02 5.434700e-02 8.888770e-01 1.182960e-01 -Si 2.697720e+00 2.393360e-02 2.712020e+00 1.659160e-01 -2.262780e-01 1.159450e-02 -Si 5.444530e+00 2.725160e+00 2.701930e+00 4.639160e-02 -3.850470e-01 3.605770e-01 -Si 8.103470e+00 5.421820e+00 2.774930e+00 1.509230e-01 1.952830e-01 7.070810e-02 -Si 5.404290e+00 3.084410e-02 5.388180e+00 -7.891030e-02 -3.803540e-01 8.257270e-02 -Si 8.161360e+00 2.657370e+00 5.491740e+00 7.735730e-02 3.634960e-01 -6.374020e-01 -Si 8.149060e+00 2.278280e-02 8.158030e+00 2.527240e-01 -4.093460e-01 -1.401090e-02 -Si -3.672970e-02 5.441270e+00 5.371710e-02 4.846930e-01 2.054160e-01 -3.533720e-01 -Si 2.740720e+00 8.145430e+00 3.495210e-02 -2.825900e-02 9.692360e-02 2.248150e-01 -Si 6.876500e-03 2.764020e+00 2.679280e+00 1.832120e-01 -4.915060e-01 3.986920e-01 -Si 2.726410e+00 5.392410e+00 2.705040e+00 5.718630e-03 2.753600e-01 1.507110e-01 -Si 5.443540e+00 8.090860e+00 2.707790e+00 -1.965570e-01 2.935920e-01 5.671660e-02 -Si 1.082580e-02 -2.247050e-02 5.441870e+00 -4.300830e-02 -5.815580e-02 -1.125030e-01 -Si 2.747400e+00 2.730500e+00 5.419080e+00 -1.088900e-01 1.600450e-02 4.173710e-01 -Si 5.432160e+00 5.459590e+00 5.468980e+00 -3.462460e-01 -2.289220e-01 -3.291750e-01 -Si 8.130520e+00 8.145130e+00 5.420090e+00 -1.745920e-01 3.604590e-01 -2.698430e-02 -Si 2.717480e+00 2.093550e-02 8.214070e+00 2.351180e-02 -2.472560e-01 -3.456580e-01 -Si 5.446840e+00 2.712990e+00 8.168830e+00 -2.603660e-03 -3.056960e-01 -1.443330e-01 -Si 8.169610e+00 5.422360e+00 8.134900e+00 1.264140e-01 6.914720e-02 -2.973510e-01 -Si -2.062670e-02 8.146700e+00 2.686450e+00 1.574700e-01 4.834700e-02 2.262630e-01 -Si 6.577310e-02 5.471610e+00 5.419350e+00 -8.043140e-01 -2.308770e-01 -1.941220e-01 -Si 2.707990e+00 8.134640e+00 5.403170e+00 -4.321800e-01 7.450040e-01 2.773160e-01 -Si -8.628290e-03 2.697180e+00 8.116920e+00 4.667040e-01 -2.212680e-01 2.481920e-01 -Si 2.699370e+00 5.422810e+00 8.102220e+00 2.058020e-01 2.693200e-01 6.779840e-01 -Si 5.439920e+00 8.182030e+00 8.120490e+00 -6.236350e-01 2.739530e-02 1.752260e-01 -Si -4.204850e-03 8.123820e+00 8.195400e+00 -1.577430e-01 4.750730e-02 -3.176510e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966768e+02 stress="-2.979028e+02 -3.752138e+02 -5.836401e+02 9.105573e+02 -1.262344e+03 -2.018403e+03" pbc="T T T" -Si 6.840600e+00 1.382750e+00 1.338910e+00 -3.997810e-01 1.835270e-02 3.296940e-01 -Si 9.468920e+00 4.130820e+00 1.406040e+00 -7.824050e-02 -3.220050e-01 -3.838870e-01 -Si 9.546110e+00 1.347270e+00 4.076560e+00 -3.011680e-01 2.542220e-01 -1.851180e-01 -Si 1.364750e+00 1.352450e+00 1.323860e+00 -6.440790e-01 2.186610e-01 5.580220e-02 -Si 4.040860e+00 4.022450e+00 1.362070e+00 2.612110e-01 3.216820e-01 -7.241450e-01 -Si 6.791240e+00 6.741620e+00 1.342670e+00 -3.628730e-01 -3.092750e-01 6.584870e-02 -Si 9.499740e+00 9.462490e+00 1.302900e+00 -7.346210e-02 1.027340e-01 3.988160e-01 -Si 4.041290e+00 1.395200e+00 4.060220e+00 5.067780e-01 -3.216300e-01 -3.515260e-01 -Si 6.768590e+00 4.051850e+00 4.148790e+00 2.089810e-01 3.266040e-02 -2.580760e-01 -Si 9.485650e+00 6.839740e+00 4.066690e+00 3.875170e-01 -1.033510e+00 7.409790e-02 -Si 6.753560e+00 1.302160e+00 6.786700e+00 3.208840e-01 7.489560e-01 3.814240e-01 -Si 9.573490e+00 4.043020e+00 6.757710e+00 -8.217880e-01 6.811920e-01 3.123870e-01 -Si 9.494390e+00 1.426210e+00 9.525700e+00 -2.030610e-01 -8.047960e-01 8.033040e-02 -Si 1.392730e+00 6.793550e+00 1.410400e+00 -3.962340e-01 -3.111330e-01 -8.783110e-01 -Si 4.109650e+00 9.535230e+00 1.403950e+00 -7.409870e-02 -3.515640e-01 -7.239770e-01 -Si 1.411910e+00 4.079560e+00 4.066520e+00 -7.894510e-01 6.382950e-02 -7.607310e-02 -Si 4.023810e+00 6.760220e+00 4.075090e+00 1.110990e+00 1.211840e-01 -1.097020e-01 -Si 6.776800e+00 9.533000e+00 4.020780e+00 3.126000e-01 -5.402910e-01 7.298450e-01 -Si 1.376850e+00 1.315720e+00 6.778410e+00 3.835310e-02 7.965000e-01 2.082060e-01 -Si 4.107670e+00 4.071670e+00 6.818920e+00 -3.562250e-01 -9.749220e-02 -5.361170e-01 -Si 6.772200e+00 6.806660e+00 6.778640e+00 5.690110e-01 -1.288760e-01 3.914740e-01 -Si 9.509580e+00 9.469970e+00 6.794390e+00 -9.055950e-02 3.891400e-01 3.943140e-01 -Si 4.090760e+00 1.368310e+00 9.570450e+00 -2.063460e-02 1.864360e-01 -9.548520e-01 -Si 6.815410e+00 4.069560e+00 9.474210e+00 -4.665630e-01 4.275640e-01 -9.006620e-02 -Si 9.481240e+00 6.781780e+00 9.525990e+00 3.344350e-01 -4.313890e-01 -9.015190e-02 -Si 1.319940e+00 9.511380e+00 4.039340e+00 5.864150e-01 -3.090970e-01 3.064950e-01 -Si 1.363580e+00 6.820730e+00 6.793930e+00 -4.294350e-02 -2.436750e-01 2.645320e-03 -Si 4.030900e+00 9.543310e+00 6.767060e+00 5.259330e-01 -1.822900e-01 2.160340e-01 -Si 1.306180e+00 4.083570e+00 9.479550e+00 1.349280e-01 1.960340e-01 -1.381850e-01 -Si 4.056110e+00 6.810890e+00 9.506230e+00 4.272810e-01 -6.143050e-01 -5.316600e-01 -Si 6.790350e+00 9.529340e+00 9.507660e+00 1.753950e-01 -6.518150e-01 -2.933200e-02 -Si 1.363670e+00 9.445410e+00 9.543880e+00 2.008150e-01 7.747730e-01 -3.646330e-01 -Si 5.474120e+00 1.964290e-02 -5.280840e-03 -2.704130e-01 -7.952340e-02 7.371180e-01 -Si 8.115640e+00 2.814070e+00 -9.122320e-04 8.571450e-01 -8.153410e-01 2.733860e-01 -Si 8.190080e+00 -1.987250e-02 2.689870e+00 -7.359990e-02 3.967670e-01 -1.142900e-01 -Si -1.306550e-03 -3.741130e-02 -1.299490e-02 -1.579270e-01 5.866970e-01 -1.017520e-01 -Si 2.658560e+00 2.719860e+00 -5.966920e-02 4.958640e-01 3.375960e-02 8.100600e-01 -Si 5.417930e+00 5.373870e+00 -3.094310e-02 -1.567110e-01 4.878260e-01 2.772860e-01 -Si 8.126870e+00 8.084880e+00 -2.579830e-03 -1.916560e-01 8.090980e-01 -2.313970e-01 -Si 2.694200e+00 2.432190e-02 2.708080e+00 1.818580e-01 -1.044550e-01 1.268390e-01 -Si 5.436300e+00 2.728650e+00 2.711800e+00 1.161530e-01 -3.964360e-01 1.657930e-01 -Si 8.104060e+00 5.420560e+00 2.771190e+00 2.189730e-01 3.200560e-01 6.997970e-02 -Si 5.405220e+00 3.903680e-02 5.397410e+00 -1.927900e-01 -6.418540e-01 -1.334430e-01 -Si 8.156710e+00 2.667470e+00 5.489430e+00 2.909990e-02 1.003740e-01 -7.249490e-01 -Si 8.137360e+00 1.925270e-02 8.164810e+00 4.760690e-01 -2.947860e-01 -1.787050e-01 -Si -2.877450e-02 5.429490e+00 4.663450e-02 4.579700e-01 5.052060e-01 -2.329300e-01 -Si 2.748370e+00 8.142710e+00 1.558830e-02 -6.574530e-02 1.673040e-01 7.243090e-01 -Si -1.466300e-03 2.771050e+00 2.674660e+00 3.426690e-01 -7.566980e-01 6.462580e-01 -Si 2.730960e+00 5.392210e+00 2.701590e+00 -4.323050e-02 2.957630e-01 2.486260e-01 -Si 5.460590e+00 8.096970e+00 2.700120e+00 -6.461300e-01 2.906920e-01 3.325790e-01 -Si 1.537630e-02 -2.114060e-02 5.439570e+00 -2.109520e-01 -1.439060e-01 -7.338970e-02 -Si 2.747290e+00 2.724110e+00 5.403160e+00 -3.223890e-01 -3.961380e-02 9.529440e-01 -Si 5.434190e+00 5.458820e+00 5.474550e+00 -4.571870e-01 -3.754740e-01 -4.594400e-01 -Si 8.146710e+00 8.128030e+00 5.421630e+00 -5.335420e-01 9.233420e-01 -1.184670e-01 -Si 2.721440e+00 2.466980e-02 8.207900e+00 -1.434240e-01 -6.097070e-01 -2.080460e-01 -Si 5.447690e+00 2.716610e+00 8.163400e+00 -1.055710e-01 -5.193460e-01 1.124090e-02 -Si 8.169950e+00 5.426290e+00 8.132030e+00 3.283340e-02 -4.667250e-02 -4.677720e-01 -Si -1.787690e-02 8.145430e+00 2.686730e+00 7.603320e-02 1.482990e-01 1.876050e-01 -Si 4.643590e-02 5.467740e+00 5.424870e+00 -3.767150e-01 -1.693900e-01 -4.183410e-01 -Si 2.712470e+00 8.132400e+00 5.419480e+00 -5.162420e-01 7.239740e-01 -2.131610e-01 -Si -2.274700e-02 2.695270e+00 8.130140e+00 7.767140e-01 -1.933090e-02 -8.984450e-02 -Si 2.705040e+00 5.426880e+00 8.096890e+00 1.236310e-02 2.295640e-01 9.574900e-01 -Si 5.434190e+00 8.176060e+00 8.122510e+00 -4.402760e-01 1.584780e-01 2.490730e-01 -Si 1.912240e-03 8.120190e+00 8.200100e+00 -1.496130e-01 1.545540e-01 -5.262610e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966118e+02 stress="-5.228469e+02 -6.762884e+02 -8.947091e+02 6.342813e+02 -9.998967e+02 -1.526845e+03" pbc="T T T" -Si 6.837430e+00 1.397700e+00 1.345390e+00 -4.643100e-01 -2.149180e-01 2.327550e-01 -Si 9.477570e+00 4.127900e+00 1.403840e+00 -1.923290e-01 -2.300540e-01 -4.475010e-01 -Si 9.534230e+00 1.338770e+00 4.085290e+00 -1.556890e-01 4.235970e-01 -3.582200e-01 -Si 1.365410e+00 1.359350e+00 1.323120e+00 -7.704590e-01 1.081350e-01 2.034250e-01 -Si 4.055960e+00 4.039370e+00 1.357440e+00 1.404720e-02 4.114970e-02 -6.127140e-01 -Si 6.783880e+00 6.747630e+00 1.352520e+00 -1.014490e-01 -3.269470e-01 -1.538630e-01 -Si 9.494820e+00 9.459720e+00 1.304030e+00 6.529860e-02 3.002510e-01 5.593460e-01 -Si 4.043350e+00 1.393780e+00 4.057890e+00 4.152650e-01 -4.075170e-01 -2.584030e-01 -Si 6.770900e+00 4.051740e+00 4.130530e+00 1.150120e-01 1.313290e-01 2.958100e-02 -Si 9.488520e+00 6.840130e+00 4.067270e+00 3.458940e-01 -1.080930e+00 -1.675650e-02 -Si 6.757190e+00 1.296820e+00 6.780780e+00 3.075110e-01 9.283840e-01 4.675850e-01 -Si 9.568350e+00 4.040880e+00 6.746180e+00 -8.681640e-01 6.241200e-01 6.125570e-01 -Si 9.511540e+00 1.421750e+00 9.503240e+00 -6.591670e-01 -8.161920e-01 5.626730e-01 -Si 1.395100e+00 6.799310e+00 1.408250e+00 -3.378090e-01 -3.995810e-01 -9.460190e-01 -Si 4.100610e+00 9.541330e+00 1.405600e+00 1.163130e-01 -4.872250e-01 -8.464870e-01 -Si 1.412300e+00 4.076880e+00 4.071540e+00 -9.082500e-01 1.499300e-01 -1.915050e-01 -Si 4.034440e+00 6.751100e+00 4.075150e+00 9.793240e-01 4.504240e-01 -9.068280e-02 -Si 6.779460e+00 9.540660e+00 4.022600e+00 3.184520e-01 -7.102610e-01 8.680120e-01 -Si 1.352150e+00 1.315140e+00 6.794820e+00 4.489330e-01 8.527200e-01 -8.370830e-02 -Si 4.084500e+00 4.076620e+00 6.823910e+00 2.309350e-03 -2.550460e-01 -6.734670e-01 -Si 6.764880e+00 6.816050e+00 6.772800e+00 6.513180e-01 -2.989230e-01 4.935790e-01 -Si 9.507270e+00 9.485890e+00 6.798060e+00 3.658870e-03 3.834680e-02 3.559880e-01 -Si 4.088880e+00 1.351190e+00 9.571210e+00 -6.669060e-02 5.581280e-01 -9.639870e-01 -Si 6.818800e+00 4.065840e+00 9.481670e+00 -5.091220e-01 5.472180e-01 -2.777350e-01 -Si 9.487550e+00 6.776190e+00 9.511690e+00 2.764700e-01 -3.257910e-01 1.998150e-01 -Si 1.321980e+00 9.512270e+00 4.033600e+00 6.272330e-01 -3.374740e-01 4.766120e-01 -Si 1.371850e+00 6.810970e+00 6.785080e+00 -3.107680e-01 -1.574140e-01 1.754730e-01 -Si 4.042900e+00 9.523340e+00 6.768070e+00 3.221910e-01 2.028860e-01 2.840520e-01 -Si 1.311450e+00 4.077370e+00 9.483790e+00 1.606660e-01 2.416060e-01 -2.449900e-01 -Si 4.064240e+00 6.807430e+00 9.504260e+00 3.076690e-01 -5.778570e-01 -5.265000e-01 -Si 6.788750e+00 9.533420e+00 9.510910e+00 1.682360e-01 -8.549630e-01 5.415910e-04 -Si 1.363890e+00 9.445040e+00 9.557150e+00 2.370340e-01 8.239310e-01 -6.517310e-01 -Si 5.473270e+00 1.769900e-02 -9.809510e-03 -2.363420e-01 5.853440e-03 9.654230e-01 -Si 8.117410e+00 2.811920e+00 -2.981820e-03 1.068520e+00 -9.023860e-01 2.078980e-01 -Si 8.178260e+00 -1.987880e-02 2.694140e+00 6.252560e-02 4.503640e-01 -2.253910e-01 -Si -2.453510e-03 -3.309370e-02 -9.510990e-03 -1.373260e-01 5.458020e-01 -1.212270e-01 -Si 2.650360e+00 2.720410e+00 -4.532550e-02 8.624180e-01 4.299200e-02 6.023850e-01 -Si 5.418950e+00 5.381570e+00 -3.315000e-02 1.504960e-02 4.686790e-01 2.934640e-01 -Si 8.136900e+00 8.094280e+00 9.055580e-03 -3.770420e-01 5.272760e-01 -5.091100e-01 -Si 2.692220e+00 2.380610e-02 2.705170e+00 1.740860e-01 8.083280e-03 1.577530e-01 -Si 5.429060e+00 2.728830e+00 2.723040e+00 1.693200e-01 -2.837760e-01 -9.297010e-02 -Si 8.106510e+00 5.421980e+00 2.768020e+00 2.541270e-01 3.442130e-01 6.413060e-03 -Si 5.404570e+00 4.180530e-02 5.405560e+00 -1.943980e-01 -7.802410e-01 -2.711980e-01 -Si 8.152320e+00 2.678460e+00 5.480980e+00 -2.111750e-02 -1.136700e-01 -6.874510e-01 -Si 8.129670e+00 1.322790e-02 8.170080e+00 5.764820e-01 -1.288820e-01 -2.960460e-01 -Si -1.695450e-02 5.421940e+00 3.753970e-02 3.358840e-01 6.483810e-01 -1.281370e-01 -Si 2.755460e+00 8.141370e+00 2.270520e-03 -9.964070e-02 1.689850e-01 9.807190e-01 -Si -6.955010e-03 2.771680e+00 2.675510e+00 3.786950e-01 -8.839810e-01 7.761230e-01 -Si 2.735140e+00 5.394520e+00 2.700210e+00 -7.731670e-02 2.882720e-01 2.679020e-01 -Si 5.472200e+00 8.105560e+00 2.695240e+00 -9.403530e-01 2.765810e-01 5.240930e-01 -Si 1.814990e-02 -2.098700e-02 5.436660e+00 -3.302610e-01 -1.471040e-01 -1.438040e-02 -Si 2.744430e+00 2.717370e+00 5.395250e+00 -5.076900e-01 -8.599020e-02 1.247920e+00 -Si 5.432390e+00 5.454860e+00 5.476240e+00 -4.180230e-01 -4.749170e-01 -4.939490e-01 -Si 8.158450e+00 8.118700e+00 5.422210e+00 -7.051970e-01 1.256850e+00 -1.334100e-01 -Si 2.724210e+00 2.327680e-02 8.199900e+00 -2.491590e-01 -8.203010e-01 -1.213480e-01 -Si 5.447630e+00 2.715900e+00 8.158040e+00 -2.069950e-01 -5.631990e-01 1.147070e-01 -Si 8.170540e+00 5.429840e+00 8.125250e+00 -9.193120e-02 -1.347770e-01 -4.887380e-01 -Si -1.445830e-02 8.145370e+00 2.688620e+00 1.601780e-02 1.602000e-01 1.295490e-01 -Si 2.388430e-02 5.462400e+00 5.426880e+00 8.063420e-02 -1.298040e-01 -5.143410e-01 -Si 2.712640e+00 8.136250e+00 5.434020e+00 -4.109090e-01 5.263650e-01 -6.361500e-01 -Si -3.035110e-02 2.693220e+00 8.142630e+00 8.697240e-01 2.220680e-01 -3.752560e-01 -Si 2.710820e+00 5.432870e+00 8.099630e+00 -1.669240e-01 1.243740e-01 1.029600e+00 -Si 5.424770e+00 8.171390e+00 8.126630e+00 -1.306150e-01 1.956860e-01 2.812360e-01 -Si 6.773460e-03 8.117870e+00 8.200340e+00 -1.008720e-01 2.469420e-01 -6.538140e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967303e+02 stress="-5.505914e+02 -7.348844e+02 -8.851237e+02 1.065927e+02 -3.320120e+02 -5.101675e+02" pbc="T T T" -Si 6.830350e+00 1.410830e+00 1.353850e+00 -4.240170e-01 -4.159340e-01 1.133860e-01 -Si 9.484680e+00 4.123010e+00 1.397870e+00 -1.634570e-01 -1.359260e-01 -3.962130e-01 -Si 9.521030e+00 1.333820e+00 4.091000e+00 6.627060e-03 4.711630e-01 -4.655670e-01 -Si 1.359590e+00 1.367160e+00 1.324130e+00 -7.114790e-01 -2.866910e-02 3.484560e-01 -Si 4.071220e+00 4.056670e+00 1.347670e+00 -1.975030e-01 -2.088080e-01 -3.257630e-01 -Si 6.775640e+00 6.750950e+00 1.361100e+00 1.494380e-01 -1.866090e-01 -3.014030e-01 -Si 9.490450e+00 9.459520e+00 1.309880e+00 1.853080e-01 4.885840e-01 6.012210e-01 -Si 4.048920e+00 1.388900e+00 4.053410e+00 2.296490e-01 -4.222450e-01 -6.296220e-02 -Si 6.774180e+00 4.052730e+00 4.112490e+00 6.413030e-03 2.031720e-01 2.502910e-01 -Si 9.494310e+00 6.831430e+00 4.067730e+00 2.175070e-01 -8.553730e-01 -7.357530e-02 -Si 6.763420e+00 1.299310e+00 6.778780e+00 2.473200e-01 9.022060e-01 4.207870e-01 -Si 9.555870e+00 4.044010e+00 6.739770e+00 -7.510380e-01 4.455520e-01 7.337040e-01 -Si 9.523190e+00 1.410360e+00 9.485480e+00 -9.006170e-01 -7.034840e-01 8.671700e-01 -Si 1.394610e+00 6.801710e+00 1.398130e+00 -2.345820e-01 -3.825500e-01 -7.969020e-01 -Si 4.092520e+00 9.543310e+00 1.400140e+00 2.400390e-01 -5.244840e-01 -7.470800e-01 -Si 1.405020e+00 4.075440e+00 4.074970e+00 -8.405280e-01 1.629450e-01 -2.279600e-01 -Si 4.053310e+00 6.745810e+00 4.074470e+00 6.103400e-01 7.210880e-01 -2.835710e-02 -Si 6.784790e+00 9.542340e+00 4.031720e+00 2.245250e-01 -7.097750e-01 7.789390e-01 -Si 1.331240e+00 1.321710e+00 6.810540e+00 7.637450e-01 6.628820e-01 -3.362660e-01 -Si 4.061320e+00 4.079400e+00 6.823260e+00 3.202270e-01 -3.670940e-01 -6.121960e-01 -Si 6.763040e+00 6.822930e+00 6.771090e+00 5.703180e-01 -3.874420e-01 4.619580e-01 -Si 9.504980e+00 9.502150e+00 6.804720e+00 8.589440e-02 -2.978390e-01 2.114420e-01 -Si 4.086410e+00 1.338730e+00 9.563820e+00 -1.314030e-01 7.413090e-01 -7.750890e-01 -Si 6.817900e+00 4.066720e+00 9.486800e+00 -4.387870e-01 5.200480e-01 -3.771830e-01 -Si 9.496180e+00 6.767870e+00 9.499040e+00 1.588720e-01 -1.166520e-01 3.984250e-01 -Si 1.329320e+00 9.510350e+00 4.031870e+00 5.280350e-01 -2.614780e-01 5.364380e-01 -Si 1.377500e+00 6.799870e+00 6.777690e+00 -5.061480e-01 -4.695460e-02 2.829310e-01 -Si 4.057590e+00 9.505050e+00 6.771460e+00 2.588200e-02 5.002030e-01 2.798000e-01 -Si 1.318120e+00 4.073210e+00 9.486020e+00 2.156860e-01 2.340180e-01 -2.052500e-01 -Si 4.074960e+00 6.799130e+00 9.497910e+00 1.171100e-01 -3.790480e-01 -3.398380e-01 -Si 6.788540e+00 9.530330e+00 9.514170e+00 9.493520e-02 -8.307550e-01 2.466370e-02 -Si 1.366100e+00 9.451620e+00 9.564930e+00 1.959420e-01 7.137530e-01 -7.896140e-01 -Si 5.470410e+00 1.580110e-02 -6.236840e-03 -1.737760e-01 8.507670e-02 9.286320e-01 -Si 8.128160e+00 2.802120e+00 -3.304820e-03 9.916330e-01 -8.562180e-01 8.803720e-02 -Si 8.166930e+00 -1.607730e-02 2.696540e+00 1.298750e-01 4.195650e-01 -2.369870e-01 -Si -4.776950e-03 -2.416420e-02 -7.040460e-03 -1.120780e-01 3.993040e-01 -1.019670e-01 -Si 2.649430e+00 2.721330e+00 -2.591620e-02 1.045370e+00 4.186890e-02 2.448680e-01 -Si 5.420100e+00 5.393240e+00 -3.289330e-02 1.826530e-01 3.756260e-01 2.309060e-01 -Si 8.143790e+00 8.108120e+00 1.641450e-02 -4.480930e-01 1.140870e-01 -6.530880e-01 -Si 2.691730e+00 2.332220e-02 2.703560e+00 1.477520e-01 6.866700e-02 1.006180e-01 -Si 5.423260e+00 2.726640e+00 2.733480e+00 1.989380e-01 -7.932260e-02 -3.571670e-01 -Si 8.111120e+00 5.426280e+00 2.764860e+00 2.437740e-01 2.588570e-01 -1.067460e-01 -Si 5.402340e+00 3.798500e-02 5.411460e+00 -7.633980e-02 -7.619720e-01 -2.972210e-01 -Si 8.147750e+00 2.688540e+00 5.466720e+00 -5.362460e-02 -2.394520e-01 -5.227830e-01 -Si 8.126820e+00 6.094680e-03 8.172860e+00 5.379210e-01 3.507080e-02 -3.415170e-01 -Si -2.303300e-03 5.419830e+00 2.732170e-02 1.391910e-01 6.065370e-01 -5.465500e-02 -Si 2.761690e+00 8.141440e+00 -2.838490e-03 -1.302840e-01 1.028210e-01 9.389190e-01 -Si -9.283890e-03 2.764860e+00 2.682910e+00 2.859050e-01 -8.247580e-01 7.455330e-01 -Si 2.738680e+00 5.399290e+00 2.701080e+00 -9.371940e-02 2.587610e-01 2.135980e-01 -Si 5.475900e+00 8.116520e+00 2.694770e+00 -1.006130e+00 2.496510e-01 5.820310e-01 -Si 1.814070e-02 -2.203540e-02 5.433630e+00 -3.749470e-01 -6.534390e-02 5.523810e-02 -Si 2.737270e+00 2.709930e+00 5.397820e+00 -6.030150e-01 -9.068320e-02 1.223190e+00 -Si 5.427100e+00 5.446890e+00 5.473770e+00 -2.460460e-01 -4.760310e-01 -4.298130e-01 -Si 8.164290e+00 8.119930e+00 5.421700e+00 -6.618400e-01 1.270990e+00 -6.175610e-02 -Si 2.724900e+00 1.500700e-02 8.190830e+00 -2.776060e-01 -7.970880e-01 -8.644750e-02 -Si 5.445820e+00 2.710480e+00 8.153600e+00 -2.801750e-01 -4.180770e-01 1.453490e-01 -Si 8.170350e+00 5.432270e+00 8.114400e+00 -2.128240e-01 -1.710850e-01 -3.348470e-01 -Si -1.086960e-02 8.146620e+00 2.691610e+00 8.836350e-04 7.944630e-02 6.478450e-02 -Si 1.972410e-03 5.455920e+00 5.424590e+00 4.649720e-01 -1.196050e-01 -4.494300e-01 -Si 2.709400e+00 8.144520e+00 5.443220e+00 -1.441100e-01 1.957150e-01 -8.809350e-01 -Si -3.065290e-02 2.693060e+00 8.151970e+00 7.300770e-01 4.301800e-01 -5.497960e-01 -Si 2.715210e+00 5.439880e+00 8.111030e+00 -2.908200e-01 -3.354190e-02 8.581130e-01 -Si 5.414270e+00 8.168330e+00 8.133130e+00 2.311370e-01 1.339090e-01 2.506200e-01 -Si 1.077770e-02 8.117650e+00 8.195060e+00 -3.891110e-02 3.012440e-01 -6.536720e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969834e+02 stress="-4.037775e+02 -5.469188e+02 -6.135514e+02 -5.166026e+02 4.328633e+02 7.642872e+02" pbc="T T T" -Si 6.819700e+00 1.420440e+00 1.363270e+00 -2.745360e-01 -5.438890e-01 -2.082780e-02 -Si 9.490470e+00 4.116940e+00 1.388570e+00 -1.248220e-02 -6.574060e-02 -2.433930e-01 -Si 9.507860e+00 1.332840e+00 4.092770e+00 1.513520e-01 3.960940e-01 -4.821410e-01 -Si 1.347780e+00 1.374730e+00 1.328090e+00 -4.732340e-01 -1.586550e-01 4.429070e-01 -Si 4.084830e+00 4.072240e+00 1.335170e+00 -3.345150e-01 -3.701030e-01 6.031220e-02 -Si 6.768650e+00 6.752740e+00 1.367160e+00 3.389580e-01 6.964250e-02 -3.507630e-01 -Si 9.487640e+00 9.463460e+00 1.320790e+00 2.551390e-01 6.086400e-01 4.992790e-01 -Si 4.056420e+00 1.380470e+00 4.048430e+00 -1.123630e-02 -3.474950e-01 1.878390e-01 -Si 6.777530e+00 4.055440e+00 4.096510e+00 -8.815220e-02 2.306240e-01 3.649050e-01 -Si 9.501920e+00 6.815550e+00 4.067590e+00 3.212910e-02 -4.124150e-01 -8.334330e-02 -Si 6.771740e+00 1.309410e+00 6.780320e+00 1.338450e-01 6.819200e-01 2.608460e-01 -Si 9.537050e+00 4.050920e+00 6.739520e+00 -4.926200e-01 1.972420e-01 6.516710e-01 -Si 9.527290e+00 1.393020e+00 9.475010e+00 -8.792110e-01 -4.783990e-01 9.361440e-01 -Si 1.392110e+00 6.800890e+00 1.381290e+00 -1.116130e-01 -2.747960e-01 -4.651500e-01 -Si 4.086430e+00 9.540870e+00 1.388410e+00 2.781690e-01 -4.480320e-01 -4.494260e-01 -Si 1.390650e+00 4.075340e+00 4.076490e+00 -5.941530e-01 9.852020e-02 -1.894370e-01 -Si 4.077320e+00 6.746600e+00 4.073550e+00 9.056940e-02 8.470940e-01 5.612810e-02 -Si 6.791990e+00 9.538040e+00 4.047370e+00 5.152760e-02 -5.399260e-01 4.793070e-01 -Si 1.316780e+00 1.333820e+00 6.823440e+00 9.154390e-01 2.707950e-01 -5.018530e-01 -Si 4.040820e+00 4.079080e+00 6.817470e+00 5.454030e-01 -4.126260e-01 -3.821420e-01 -Si 6.766010e+00 6.826540e+00 6.773260e+00 3.673540e-01 -3.930380e-01 3.032820e-01 -Si 9.503410e+00 9.515920e+00 6.813140e+00 1.406850e-01 -5.459860e-01 -2.476380e-03 -Si 4.082820e+00 1.332470e+00 9.549880e+00 -1.855560e-01 7.036010e-01 -4.397590e-01 -Si 6.813290e+00 4.071950e+00 9.488770e+00 -2.699160e-01 3.432550e-01 -3.772770e-01 -Si 9.506160e+00 6.758590e+00 9.489720e+00 1.007140e-03 1.448200e-01 4.634580e-01 -Si 1.341100e+00 9.506230e+00 4.034670e+00 3.088940e-01 -1.036810e-01 4.787360e-01 -Si 1.378900e+00 6.788370e+00 6.772660e+00 -5.785000e-01 7.451730e-02 2.949960e-01 -Si 4.072500e+00 9.490950e+00 6.777200e+00 -2.885360e-01 6.483030e-01 1.967460e-01 -Si 1.326650e+00 4.071030e+00 9.486590e+00 2.750410e-01 1.821800e-01 -3.838010e-02 -Si 4.086660e+00 6.787650e+00 9.488730e+00 -1.032440e-01 -6.629920e-02 -1.716040e-02 -Si 6.789130e+00 9.520260e+00 9.517630e+00 -1.069090e-02 -5.786960e-01 3.869370e-02 -Si 1.369940e+00 9.464240e+00 9.566050e+00 8.970680e-02 4.605150e-01 -7.575560e-01 -Si 5.466060e+00 1.461290e-02 5.126780e-03 -1.050360e-01 1.350150e-01 6.345670e-01 -Si 8.147200e+00 2.785060e+00 -2.879280e-03 6.222470e-01 -6.631620e-01 -4.278380e-02 -Si 8.156660e+00 -8.727950e-03 2.696980e+00 1.265020e-01 3.108540e-01 -1.413160e-01 -Si -8.057910e-03 -1.186480e-02 -5.423540e-03 -7.932580e-02 1.697430e-01 -5.184170e-02 -Si 2.657310e+00 2.722590e+00 -4.454930e-03 9.933140e-01 2.184570e-02 -1.827660e-01 -Si 5.422780e+00 5.408090e+00 -3.069050e-02 3.004060e-01 2.123190e-01 1.168630e-01 -Si 8.146920e+00 8.122930e+00 1.828000e-02 -3.839090e-01 -3.197820e-01 -6.358470e-01 -Si 2.692490e+00 2.337460e-02 2.702760e+00 1.090010e-01 5.511220e-02 -1.518900e-02 -Si 5.419140e+00 2.723790e+00 2.740890e+00 1.965270e-01 1.527610e-01 -5.566630e-01 -Si 8.117780e+00 5.432730e+00 2.760770e+00 1.883220e-01 8.692970e-02 -2.385780e-01 -Si 5.399520e+00 2.773160e-02 5.414880e+00 1.300100e-01 -5.884650e-01 -2.082520e-01 -Si 8.142750e+00 2.696640e+00 5.448040e+00 -5.867390e-02 -2.653310e-01 -2.580260e-01 -Si 8.128510e+00 -7.742110e-04 8.172770e+00 3.777630e-01 1.482580e-01 -3.080050e-01 -Si 1.351870e-02 5.422800e+00 1.661170e-02 -9.182960e-02 4.033770e-01 -1.228650e-02 -Si 2.766810e+00 8.142370e+00 -8.123840e-05 -1.608020e-01 -3.236150e-03 6.218510e-01 -Si -9.227310e-03 2.751080e+00 2.696600e+00 9.565970e-02 -5.776940e-01 5.511410e-01 -Si 2.741410e+00 5.406280e+00 2.703750e+00 -9.845760e-02 2.108580e-01 1.131240e-01 -Si 5.471130e+00 8.129600e+00 2.699200e+00 -8.265370e-01 1.978100e-01 4.977870e-01 -Si 1.496980e-02 -2.360520e-02 5.431080e+00 -3.378380e-01 7.162780e-02 1.215860e-01 -Si 2.725040e+00 2.701760e+00 5.410680e+00 -5.655290e-01 -3.938820e-02 8.856170e-01 -Si 5.419750e+00 5.434920e+00 5.467660e+00 5.213490e-03 -3.512110e-01 -2.865240e-01 -Si 8.164570e+00 8.131840e+00 5.420710e+00 -4.368590e-01 9.610540e-01 7.178340e-02 -Si 2.723250e+00 6.702280e-05 8.180990e+00 -2.374930e-01 -5.298930e-01 -8.377410e-02 -Si 5.441630e+00 2.701580e+00 8.150370e+00 -3.036110e-01 -1.239720e-01 1.098570e-01 -Si 8.168350e+00 5.433280e+00 8.100780e+00 -2.946210e-01 -1.460560e-01 -3.440260e-02 -Si -7.238670e-03 8.148500e+00 2.695160e+00 3.353860e-02 -6.106330e-02 5.887010e-03 -Si -1.605270e-02 5.448400e+00 5.418540e+00 7.008310e-01 -1.280630e-01 -2.392420e-01 -Si 2.704980e+00 8.154440e+00 5.445030e+00 1.966610e-01 -1.890620e-01 -8.862650e-01 -Si -2.481530e-02 2.696510e+00 8.156700e+00 4.080040e-01 5.386110e-01 -5.798020e-01 -Si 2.717160e+00 5.446600e+00 8.129650e+00 -3.333380e-01 -2.129780e-01 4.731770e-01 -Si 5.405720e+00 8.166360e+00 8.141720e+00 5.527910e-01 -2.824550e-05 1.530650e-01 -Si 1.443810e-02 8.119970e+00 8.184270e+00 1.004510e-02 3.052240e-01 -5.089070e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.971631e+02 stress="-2.649667e+02 -3.295964e+02 -3.480019e+02 -9.915076e+02 9.941341e+02 1.880661e+03" pbc="T T T" -Si 6.806750e+00 1.425450e+00 1.372510e+00 -4.748030e-02 -5.751210e-01 -1.606250e-01 -Si 9.496190e+00 4.110270e+00 1.377230e+00 1.992110e-01 -3.491980e-02 -3.425550e-02 -Si 9.495970e+00 1.335190e+00 4.090470e+00 2.494730e-01 2.324700e-01 -4.005690e-01 -Si 1.332000e+00 1.380960e+00 1.335790e+00 -1.083260e-01 -2.487980e-01 4.429180e-01 -Si 4.095630e+00 4.084720e+00 1.323180e+00 -3.814570e-01 -4.095180e-01 4.395560e-01 -Si 6.764490e+00 6.755160e+00 1.370280e+00 4.351390e-01 3.642500e-01 -3.025280e-01 -Si 9.486970e+00 9.472550e+00 1.335890e+00 2.564200e-01 6.076580e-01 2.704510e-01 -Si 4.063820e+00 1.369110e+00 4.045050e+00 -2.525390e-01 -1.849480e-01 4.281410e-01 -Si 6.780150e+00 4.060090e+00 4.083590e+00 -1.446210e-01 2.090950e-01 3.590420e-01 -Si 9.509800e+00 6.796190e+00 4.066770e+00 -1.683930e-01 1.338590e-01 -4.685260e-02 -Si 6.781180e+00 1.325260e+00 6.784050e+00 -2.272360e-02 3.202420e-01 3.794170e-02 -Si 9.514050e+00 4.059520e+00 6.744750e+00 -1.472290e-01 -5.965130e-02 3.988870e-01 -Si 9.524010e+00 1.371620e+00 9.472410e+00 -6.204920e-01 -1.671460e-01 7.752770e-01 -Si 1.388650e+00 6.797750e+00 1.360530e+00 6.221870e-03 -1.150390e-01 -3.078520e-02 -Si 4.082670e+00 9.534650e+00 1.372900e+00 2.333450e-01 -2.751000e-01 -2.952080e-02 -Si 1.371270e+00 4.076040e+00 4.076430e+00 -2.179360e-01 -2.109190e-02 -1.013130e-01 -Si 4.102090e+00 6.754530e+00 4.073110e+00 -4.499760e-01 7.797040e-01 1.268830e-01 -Si 6.799620e+00 9.529210e+00 4.067040e+00 -1.490720e-01 -2.434370e-01 4.715740e-02 -Si 1.310040e+00 1.348190e+00 6.832100e+00 8.754030e-01 -2.114470e-01 -5.602330e-01 -Si 4.024920e+00 4.075270e+00 6.808460e+00 6.466650e-01 -3.807230e-01 -6.125130e-02 -Si 6.772100e+00 6.826820e+00 6.777980e+00 1.067760e-01 -3.365150e-01 5.655030e-02 -Si 9.503020e+00 9.525090e+00 6.821530e+00 1.619470e-01 -6.543910e-01 -2.343680e-01 -Si 4.077670e+00 1.332130e+00 9.532210e+00 -1.961920e-01 4.751390e-01 -4.621560e-02 -Si 6.806410e+00 4.080060e+00 9.487560e+00 -4.298410e-02 5.224130e-02 -2.854750e-01 -Si 9.516130e+00 6.750550e+00 9.484280e+00 -1.641460e-01 3.945500e-01 3.884790e-01 -Si 1.355490e+00 9.501250e+00 4.041510e+00 2.262980e-02 8.813440e-02 3.270650e-01 -Si 1.375430e+00 6.777520e+00 6.770100e+00 -5.066020e-01 1.890600e-01 2.158490e-01 -Si 4.084970e+00 9.482290e+00 6.784590e+00 -5.367450e-01 6.227740e-01 5.672330e-02 -Si 1.337520e+00 4.070390e+00 9.486870e+00 3.039030e-01 1.004250e-01 1.905610e-01 -Si 4.097500e+00 6.775630e+00 9.479440e+00 -3.037800e-01 2.786870e-01 3.505900e-01 -Si 6.789630e+00 9.505340e+00 9.521410e+00 -1.074470e-01 -1.633170e-01 4.006750e-02 -Si 1.374530e+00 9.480740e+00 9.560770e+00 -5.076560e-02 1.136950e-01 -5.803220e-01 -Si 5.460800e+00 1.455240e-02 2.180730e-02 -5.122350e-02 1.408970e-01 1.553250e-01 -Si 8.171440e+00 2.762410e+00 -2.800850e-03 4.124240e-02 -3.453030e-01 -1.456100e-01 -Si 8.147440e+00 1.248530e-03 2.696280e+00 7.203290e-02 1.426100e-01 3.812920e-02 -Si -1.200820e-02 1.863140e-03 -4.240680e-03 -2.973180e-02 -1.004820e-01 1.385920e-02 -Si 2.673570e+00 2.724030e+00 1.546850e-02 7.175930e-01 -2.003730e-02 -5.656090e-01 -Si 5.427980e+00 5.424720e+00 -2.748940e-02 3.383560e-01 8.498840e-04 -4.679100e-03 -Si 8.146840e+00 8.135060e+00 1.479210e-02 -2.014070e-01 -6.515490e-01 -4.686400e-01 -Si 2.694190e+00 2.385030e-02 2.701830e+00 6.565390e-02 -2.745680e-02 -1.369150e-01 -Si 5.416680e+00 2.722220e+00 2.743620e+00 1.589790e-01 3.367650e-01 -6.330970e-01 -Si 8.126040e+00 5.439910e+00 2.754650e+00 1.003320e-01 -1.223920e-01 -3.490110e-01 -Si 5.397830e+00 1.251110e-02 5.416580e+00 3.596430e-01 -2.935690e-01 -3.262510e-02 -Si 8.137260e+00 2.702520e+00 5.427180e+00 -3.726770e-02 -2.058140e-01 5.436740e-02 -Si 8.133380e+00 -6.425460e-03 8.170080e+00 1.381750e-01 1.844300e-01 -2.078250e-01 -Si 2.856280e-02 5.429180e+00 5.782830e-03 -3.078220e-01 1.066650e-01 1.144620e-02 -Si 2.770540e+00 8.143260e+00 7.887250e-03 -1.949410e-01 -1.037530e-01 1.246740e-01 -Si -8.377280e-03 2.732440e+00 2.714930e+00 -1.335430e-01 -1.937240e-01 2.329490e-01 -Si 2.743310e+00 5.415060e+00 2.707390e+00 -1.022250e-01 1.466320e-01 5.962120e-03 -Si 5.459410e+00 8.144360e+00 2.707820e+00 -4.491370e-01 1.056170e-01 3.015160e-01 -Si 8.948120e-03 -2.455550e-02 5.429550e+00 -2.298870e-01 2.146870e-01 1.691730e-01 -Si 2.708040e+00 2.693270e+00 5.430980e+00 -3.885500e-01 5.631110e-02 3.236790e-01 -Si 5.412460e+00 5.420020e+00 5.459120e+00 2.618670e-01 -1.116020e-01 -9.864320e-02 -Si 8.161180e+00 8.151830e+00 5.420340e+00 -1.105220e-01 4.048100e-01 2.156570e-01 -Si 2.719600e+00 -1.929520e-02 8.170430e+00 -1.506670e-01 -8.395860e-02 -8.470250e-02 -Si 5.434880e+00 2.691660e+00 8.148050e+00 -2.650470e-01 2.325560e-01 3.775270e-02 -Si 8.163880e+00 5.433070e+00 8.086910e+00 -3.110400e-01 -6.663930e-02 3.397290e-01 -Si -3.298640e-03 8.149870e+00 2.698780e+00 9.506700e-02 -2.013170e-01 -3.648200e-02 -Si -2.819050e-02 5.439780e+00 5.410500e+00 7.530400e-01 -1.328960e-01 5.609650e-02 -Si 2.702220e+00 8.162770e+00 5.439390e+00 4.933230e-01 -5.306350e-01 -6.567510e-01 -Si -1.553440e-02 2.704500e+00 8.156550e+00 1.074210e-03 5.050340e-01 -4.614200e-01 -Si 2.716310e+00 5.451500e+00 8.152250e+00 -2.897380e-01 -3.703090e-01 -3.634190e-02 -Si 5.401840e+00 8.164380e+00 8.151600e+00 7.501930e-01 -1.545400e-01 3.315890e-03 -Si 1.816250e-02 8.124880e+00 8.169190e+00 2.795530e-02 2.572920e-01 -2.431050e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.971088e+02 stress="-3.031216e+02 -2.973391e+02 -3.273726e+02 -1.097329e+03 1.203894e+03 2.409455e+03" pbc="T T T" -Si 6.793410e+00 1.425590e+00 1.380370e+00 1.986070e-01 -5.111260e-01 -2.924930e-01 -Si 9.503610e+00 4.103280e+00 1.365580e+00 3.828440e-01 -4.322340e-02 1.667290e-01 -Si 9.486170e+00 1.339510e+00 4.084790e+00 2.841450e-01 3.604530e-02 -2.334920e-01 -Si 1.315320e+00 1.385100e+00 1.347220e+00 2.991840e-01 -2.757400e-01 3.256190e-01 -Si 4.103210e+00 4.093770e+00 1.314900e+00 -3.506170e-01 -3.315370e-01 7.101760e-01 -Si 6.764010e+00 6.760670e+00 1.370860e+00 4.320080e-01 6.032000e-01 -1.817370e-01 -Si 9.488450e+00 9.486750e+00 1.353270e+00 1.894690e-01 4.560610e-01 -2.984740e-02 -Si 4.069090e+00 1.356210e+00 4.045300e+00 -4.338450e-01 4.055150e-02 5.921780e-01 -Si 6.781560e+00 4.066510e+00 4.073670e+00 -1.509040e-01 1.466040e-01 2.499200e-01 -Si 9.516250e+00 6.777960e+00 4.065570e+00 -3.377060e-01 6.405940e-01 2.378600e-02 -Si 6.790410e+00 1.343830e+00 6.788110e+00 -1.945430e-01 -9.487520e-02 -1.791930e-01 -Si 9.489800e+00 4.067640e+00 6.753330e+00 2.099440e-01 -2.669360e-01 5.827330e-02 -Si 9.515510e+00 1.348820e+00 9.476340e+00 -2.144290e-01 1.889080e-01 4.482250e-01 -Si 1.385220e+00 6.793630e+00 1.339510e+00 9.842690e-02 4.615430e-02 3.998770e-01 -Si 4.080880e+00 9.526110e+00 1.357150e+00 1.313270e-01 -5.266290e-02 3.969990e-01 -Si 1.350050e+00 4.076560e+00 4.075500e+00 2.087970e-01 -1.520860e-01 -1.774460e-03 -Si 4.123080e+00 6.769030e+00 4.073730e+00 -8.754920e-01 5.228570e-01 1.496170e-01 -Si 6.805980e+00 9.518310e+00 4.087110e+00 -3.137320e-01 1.040190e-01 -4.017670e-01 -Si 1.310690e+00 1.360790e+00 6.836030e+00 6.600820e-01 -6.417490e-01 -5.172130e-01 -Si 4.014480e+00 4.068250e+00 6.798920e+00 6.237130e-01 -2.736220e-01 2.510020e-01 -Si 6.779110e+00 6.824240e+00 6.783160e+00 -1.374340e-01 -2.501360e-01 -2.135330e-01 -Si 9.504000e+00 9.528760e+00 6.827940e+00 1.521720e-01 -6.089710e-01 -4.292160e-01 -Si 4.070880e+00 1.335780e+00 9.514110e+00 -1.434190e-01 1.402710e-01 3.061870e-01 -Si 6.799170e+00 4.088570e+00 9.483950e+00 1.850370e-01 -2.836360e-01 -1.262370e-01 -Si 9.524720e+00 6.745840e+00 9.482100e+00 -2.971320e-01 5.717740e-01 2.046340e-01 -Si 1.370070e+00 9.497010e+00 4.051120e+00 -2.629460e-01 2.564090e-01 1.253950e-01 -Si 1.367700e+00 6.768260e+00 6.769350e+00 -3.031470e-01 2.761000e-01 8.244350e-02 -Si 4.092930e+00 9.478870e+00 6.792460e+00 -6.523500e-01 4.420990e-01 -9.903100e-02 -Si 1.350960e+00 4.070610e+00 9.488770e+00 2.668660e-01 5.237400e-03 3.924910e-01 -Si 4.105770e+00 6.765960e+00 9.473120e+00 -4.397050e-01 5.628540e-01 6.520540e-01 -Si 6.789240e+00 9.489060e+00 9.525530e+00 -1.606840e-01 3.022480e-01 2.732960e-02 -Si 1.378680e+00 9.498210e+00 9.550570e+00 -1.872190e-01 -2.535560e-01 -3.147420e-01 -Si 5.455080e+00 1.567110e-02 3.977640e-02 -2.543850e-02 1.038730e-01 -3.870330e-01 -Si 8.195990e+00 2.736830e+00 -3.934370e-03 -6.035960e-01 4.084290e-02 -1.946380e-01 -Si 8.138830e+00 1.242870e-02 2.695920e+00 3.799180e-04 -5.506560e-02 2.473670e-01 -Si -1.619530e-02 1.473800e-02 -2.941310e-03 4.561820e-02 -3.566590e-01 7.606450e-02 -Si 2.695880e+00 2.725270e+00 3.064570e-02 2.901600e-01 -8.197630e-02 -7.938220e-01 -Si 5.436020e+00 5.441360e+00 -2.430120e-02 2.912290e-01 -2.210650e-01 -8.856770e-02 -Si 8.145080e+00 8.141740e+00 7.354160e-03 5.056290e-02 -7.803770e-01 -1.967170e-01 -Si 2.696450e+00 2.406330e-02 2.699760e+00 2.613750e-02 -1.472280e-01 -2.063600e-01 -Si 5.415570e+00 2.723460e+00 2.741010e+00 9.258500e-02 4.111080e-01 -5.598730e-01 -Si 8.135150e+00 5.446050e+00 2.745570e+00 1.344980e-03 -3.063980e-01 -4.031820e-01 -Si 5.399190e+00 -5.186290e-03 5.418030e+00 5.312700e-01 6.328330e-02 1.751910e-01 -Si 8.131460e+00 2.706670e+00 5.406770e+00 2.419060e-03 -9.732960e-02 3.471420e-01 -Si 8.139430e+00 -1.054580e-02 8.165630e+00 -1.240560e-01 1.470750e-01 -7.239130e-02 -Si 4.100610e-02 5.436470e+00 -4.947890e-03 -4.640830e-01 -1.934540e-01 3.493130e-02 -Si 2.772590e+00 8.143310e+00 1.690260e-02 -2.364440e-01 -1.532540e-01 -4.054570e-01 -Si -8.650230e-03 2.712170e+00 2.735220e+00 -3.291060e-01 2.356480e-01 -1.365520e-01 -Si 2.744310e+00 5.425090e+00 2.711100e+00 -1.136210e-01 6.757630e-02 -6.961460e-02 -Si 5.443900e+00 8.159990e+00 2.718990e+00 2.234270e-02 -2.855140e-02 4.864340e-02 -Si 9.845470e-04 -2.369290e-02 5.429450e+00 -7.658370e-02 3.149160e-01 1.836970e-01 -Si 2.687790e+00 2.685280e+00 5.454010e+00 -1.044630e-01 1.653810e-01 -3.201110e-01 -Si 5.407360e+00 5.404210e+00 5.449730e+00 4.463530e-01 1.929650e-01 9.174590e-02 -Si 8.156830e+00 8.175220e+00 5.421790e+00 2.133300e-01 -2.592580e-01 3.112520e-01 -Si 2.714660e+00 -3.933630e-02 8.159160e+00 -4.161550e-02 4.208230e-01 -6.153880e-02 -Si 5.425900e+00 2.683700e+00 8.146060e+00 -1.651020e-01 5.445080e-01 -3.167190e-02 -Si 8.156780e+00 5.432310e+00 8.075950e+00 -2.530920e-01 4.412690e-02 6.916980e-01 -Si 1.454340e-03 8.149540e+00 2.702090e+00 1.515270e-01 -2.779610e-01 -5.616290e-02 -Si -3.398530e-02 5.430040e+00 5.402950e+00 6.316700e-01 -1.103750e-01 3.514530e-01 -Si 2.703580e+00 8.166630e+00 5.428240e+00 6.421520e-01 -7.403420e-01 -2.566340e-01 -Si -6.221340e-03 2.716710e+00 8.152520e+00 -3.741930e-01 3.227880e-01 -2.247270e-01 -Si 2.713020e+00 5.453270e+00 8.174530e+00 -1.751200e-01 -4.614360e-01 -5.501900e-01 -Si 5.404260e+00 8.161100e+00 8.161480e+00 7.718930e-01 -2.709300e-01 -1.689770e-01 -Si 2.209980e-02 8.131970e+00 8.152070e+00 8.221320e-03 1.646180e-01 8.237650e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968652e+02 stress="-5.186605e+02 -4.745035e+02 -5.486645e+02 -7.575906e+02 1.076870e+03 2.097410e+03" pbc="T T T" -Si 6.781740e+00 1.421380e+00 1.385740e+00 3.985280e-01 -3.790940e-01 -3.971220e-01 -Si 9.514230e+00 4.095890e+00 1.355320e+00 4.479940e-01 -7.746460e-02 2.967310e-01 -Si 9.478770e+00 1.344170e+00 4.077150e+00 2.550250e-01 -1.335330e-01 -1.105870e-02 -Si 1.301180e+00 1.386930e+00 1.361360e+00 6.603270e-01 -2.365820e-01 1.038470e-01 -Si 4.107810e+00 4.100020e+00 1.312580e+00 -2.730670e-01 -1.759610e-01 8.056380e-01 -Si 6.767180e+00 6.771260e+00 1.369890e+00 3.505770e-01 7.014970e-01 -3.180170e-02 -Si 9.491520e+00 9.504760e+00 1.370390e+00 7.434660e-02 1.638420e-01 -3.241450e-01 -Si 4.070720e+00 1.343670e+00 4.050540e+00 -5.030550e-01 2.816470e-01 6.303890e-01 -Si 6.781710e+00 4.074170e+00 4.065860e+00 -1.099940e-01 6.000780e-02 8.284450e-02 -Si 9.519860e+00 6.765100e+00 4.064590e+00 -4.330170e-01 9.770160e-01 1.044620e-01 -Si 6.797990e+00 1.361620e+00 6.790680e+00 -3.434020e-01 -4.589450e-01 -3.229590e-01 -Si 9.467300e+00 4.073530e+00 6.762440e+00 5.025460e-01 -3.812880e-01 -2.607790e-01 -Si 9.505180e+00 1.327640e+00 9.484080e+00 2.117370e-01 5.317820e-01 5.590930e-02 -Si 1.382610e+00 6.789870e+00 1.321840e+00 1.522830e-01 1.634980e-01 7.229550e-01 -Si 4.080200e+00 9.517100e+00 1.344720e+00 1.337600e-02 1.578160e-01 7.052310e-01 -Si 1.330600e+00 4.075800e+00 4.074540e+00 5.930710e-01 -2.440680e-01 7.034360e-02 -Si 4.136700e+00 6.787910e+00 4.075580e+00 -1.087970e+00 1.303920e-01 1.099990e-01 -Si 6.809720e+00 9.508280e+00 4.103800e+00 -3.928690e-01 4.096740e-01 -7.480670e-01 -Si 1.316920e+00 1.368000e+00 6.835560e+00 3.229610e-01 -8.968230e-01 -3.983740e-01 -Si 4.009330e+00 4.058920e+00 6.791470e+00 5.088930e-01 -1.080980e-01 4.608400e-01 -Si 6.785000e+00 6.819500e+00 6.786550e+00 -2.982150e-01 -1.643780e-01 -4.295830e-01 -Si 9.506270e+00 9.527290e+00 6.830720e+00 1.188370e-01 -4.370730e-01 -5.393100e-01 -Si 4.062900e+00 1.340650e+00 9.498560e+00 -3.002860e-02 -1.897070e-01 5.398370e-01 -Si 6.793470e+00 4.094680e+00 9.479270e+00 3.548880e-01 -5.756630e-01 6.079640e-02 -Si 9.530800e+00 6.745960e+00 9.481640e+00 -3.647400e-01 6.342470e-01 -2.598220e-02 -Si 1.382440e+00 9.494920e+00 4.061810e+00 -4.844480e-01 3.512490e-01 -7.426870e-02 -Si 1.357430e+00 6.761350e+00 6.769310e+00 -1.515970e-02 3.183420e-01 -5.080550e-02 -Si 4.095410e+00 9.479180e+00 6.799490e+00 -6.047250e-01 1.637970e-01 -2.276430e-01 -Si 1.366620e+00 4.070870e+00 9.493960e+00 1.427390e-01 -8.604090e-02 4.841880e-01 -Si 4.110330e+00 6.761020e+00 9.472270e+00 -4.846400e-01 7.072780e-01 7.903200e-01 -Si 6.787510e+00 9.475310e+00 9.529870e+00 -1.504560e-01 6.901910e-01 7.139630e-04 -Si 1.381260e+00 9.513540e+00 9.537680e+00 -2.861420e-01 -5.596980e-01 -3.197530e-02 -Si 5.449120e+00 1.766110e-02 5.447750e-02 -2.892110e-02 3.743130e-02 -8.514120e-01 -Si 8.215430e+00 2.711600e+00 -6.692510e-03 -1.140390e+00 4.218910e-01 -1.779380e-01 -Si 8.130240e+00 2.314180e-02 2.697660e+00 -5.147370e-02 -2.444270e-01 4.143200e-01 -Si -1.997180e-02 2.459920e-02 -1.003920e-03 1.468260e-01 -5.437060e-01 1.170930e-01 -Si 2.720640e+00 2.725810e+00 3.915940e-02 -1.828950e-01 -1.555940e-01 -8.081510e-01 -Si 5.446520e+00 5.456120e+00 -2.182470e-02 1.777830e-01 -4.102140e-01 -1.045130e-01 -Si 8.143750e+00 8.141900e+00 -1.746690e-03 3.048210e-01 -6.601710e-01 1.122860e-01 -Si 2.698950e+00 2.301980e-02 2.695990e+00 -4.128440e-03 -2.555590e-01 -1.805150e-01 -Si 5.415240e+00 2.728130e+00 2.733700e+00 1.114660e-02 3.477120e-01 -3.495600e-01 -Si 8.144280e+00 5.449620e+00 2.733080e+00 -8.404130e-02 -4.075150e-01 -3.819430e-01 -Si 5.405010e+00 -2.234820e-02 5.420950e+00 5.730640e-01 4.088800e-01 3.478260e-01 -Si 8.125690e+00 2.709980e+00 5.389280e+00 4.834260e-02 1.196700e-02 5.599720e-01 -Si 8.144440e+00 -1.343430e-02 8.160550e+00 -3.459520e-01 6.627250e-02 5.458530e-02 -Si 4.952690e-02 5.442150e+00 -1.536630e-02 -5.323180e-01 -4.122740e-01 7.531970e-02 -Si 2.772610e+00 8.142090e+00 2.252790e-02 -2.853530e-01 -1.236040e-01 -8.072920e-01 -Si -1.167630e-02 2.693890e+00 2.754370e+00 -4.223920e-01 6.070590e-01 -4.764720e-01 -Si 2.744340e+00 5.435690e+00 2.714250e+00 -1.347120e-01 -2.424610e-02 -8.955050e-02 -Si 5.428550e+00 8.175360e+00 2.730580e+00 4.600940e-01 -1.836570e-01 -1.980200e-01 -Si -7.629700e-03 -2.018050e-02 5.430900e+00 8.654890e-02 3.388270e-01 1.549490e-01 -Si 2.666670e+00 2.678700e+00 5.474340e+00 2.273750e-01 2.547950e-01 -8.843070e-01 -Si 5.406000e+00 5.390050e+00 5.441110e+00 4.982700e-01 4.912400e-01 2.421800e-01 -Si 8.154250e+00 8.196420e+00 5.425850e+00 4.344700e-01 -8.685620e-01 3.169310e-01 -Si 2.709370e+00 -5.581810e-02 8.147390e+00 6.685420e-02 8.495030e-01 5.157060e-03 -Si 5.415530e+00 2.680320e+00 8.143820e+00 -1.861620e-02 7.164720e-01 -6.564050e-02 -Si 8.147560e+00 5.431920e+00 8.070850e+00 -1.317900e-01 1.508510e-01 9.278580e-01 -Si 7.479440e-03 8.146910e+00 2.704950e+00 1.672690e-01 -2.508040e-01 -5.466660e-02 -Si -3.444230e-02 5.419390e+00 5.398350e+00 3.884920e-01 -4.382330e-02 5.638390e-01 -Si 2.710320e+00 8.164270e+00 5.414920e+00 5.895730e-01 -7.641980e-01 2.100000e-01 -Si -2.524620e-05 2.731610e+00 8.146610e+00 -6.150410e-01 2.496390e-02 6.765370e-02 -Si 2.708250e+00 5.451140e+00 8.192170e+00 -1.705010e-02 -4.556340e-01 -9.506370e-01 -Si 5.413190e+00 8.155550e+00 8.169930e+00 6.116630e-01 -3.035830e-01 -3.267870e-01 -Si 2.608450e-02 8.140450e+00 8.135640e+00 -4.371720e-02 4.184800e-02 3.862620e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966338e+02 stress="-7.445358e+02 -6.926322e+02 -7.745261e+02 -9.912224e+01 6.998403e+02 1.014691e+03" pbc="T T T" -Si 6.773420e+00 1.413940e+00 1.387740e+00 4.989360e-01 -2.209470e-01 -4.520890e-01 -Si 9.528570e+00 4.087840e+00 1.347520e+00 3.354370e-01 -1.177420e-01 3.157080e-01 -Si 9.473520e+00 1.347730e+00 4.069420e+00 1.786580e-01 -2.295400e-01 2.243380e-01 -Si 1.292630e+00 1.386750e+00 1.376350e+00 9.034630e-01 -1.533530e-01 -1.738110e-01 -Si 4.110080e+00 4.104780e+00 1.317050e+00 -1.857660e-01 -2.833420e-03 7.107280e-01 -Si 6.773330e+00 6.787740e+00 1.368640e+00 2.306970e-01 6.087530e-01 9.584040e-02 -Si 9.495230e+00 9.524120e+00 1.384790e+00 -5.296910e-02 -2.133030e-01 -5.359390e-01 -Si 4.068130e+00 1.333520e+00 4.061090e+00 -4.322430e-01 4.779400e-01 5.203100e-01 -Si 6.780940e+00 4.082340e+00 4.058760e+00 -3.806330e-02 -3.039040e-02 -8.233000e-02 -Si 9.519820e+00 6.760450e+00 4.064480e+00 -4.236160e-01 1.058390e+00 1.610290e-01 -Si 6.802650e+00 1.375560e+00 6.790570e+00 -4.339010e-01 -6.832980e-01 -3.484660e-01 -Si 9.449040e+00 4.076230e+00 6.769390e+00 6.774210e-01 -3.846230e-01 -4.583910e-01 -Si 9.496590e+00 1.310960e+00 9.492340e+00 5.315350e-01 7.947480e-01 -2.916940e-01 -Si 1.381280e+00 6.787460e+00 1.310250e+00 1.636130e-01 2.111730e-01 8.675440e-01 -Si 4.079650e+00 9.509400e+00 1.338200e+00 -8.080980e-02 3.035620e-01 8.064190e-01 -Si 1.316150e+00 4.072990e+00 4.074140e+00 8.495520e-01 -2.588810e-01 8.958000e-02 -Si 4.141150e+00 6.807880e+00 4.078340e+00 -1.055470e+00 -3.125450e-01 2.041380e-02 -Si 6.810160e+00 9.501680e+00 4.114200e+00 -3.685530e-01 5.899720e-01 -9.002970e-01 -Si 1.325900e+00 1.367680e+00 6.831700e+00 -6.008810e-02 -9.071730e-01 -2.418970e-01 -Si 4.008530e+00 4.048680e+00 6.787850e+00 3.540670e-01 8.731380e-02 5.035310e-01 -Si 6.788420e+00 6.813340e+00 6.786330e+00 -3.357320e-01 -9.873780e-02 -5.218370e-01 -Si 9.509550e+00 9.522110e+00 6.828940e+00 6.967570e-02 -1.969000e-01 -5.363310e-01 -Si 4.054690e+00 1.343960e+00 9.487530e+00 1.202250e-01 -4.123440e-01 6.193020e-01 -Si 6.790740e+00 4.095940e+00 9.475110e+00 4.187840e-01 -7.389830e-01 2.279070e-01 -Si 9.533810e+00 6.751430e+00 9.480980e+00 -3.523150e-01 5.681710e-01 -2.245800e-01 -Si 1.390730e+00 9.495770e+00 4.071900e+00 -5.975640e-01 3.440880e-01 -2.230110e-01 -Si 1.347040e+00 6.757130e+00 6.768870e+00 2.841400e-01 3.077250e-01 -1.329370e-01 -Si 4.092800e+00 9.480880e+00 6.804610e+00 -4.059320e-01 -1.290600e-01 -2.979360e-01 -Si 1.383450e+00 4.070410e+00 9.503190e+00 -6.182020e-02 -1.577310e-01 4.161050e-01 -Si 4.110790e+00 6.762020e+00 9.478060e+00 -4.364550e-01 6.679900e-01 7.122880e-01 -Si 6.784540e+00 9.467360e+00 9.534210e+00 -7.453940e-02 8.969760e-01 -3.811820e-02 -Si 1.381410e+00 9.524150e+00 9.524480e+00 -3.269750e-01 -7.348380e-01 1.999120e-01 -Si 5.442900e+00 1.996270e-02 6.200830e-02 -5.059050e-02 -4.319060e-02 -1.118210e+00 -Si 8.225260e+00 2.689940e+00 -1.093270e-02 -1.423120e+00 7.271000e-01 -9.678820e-02 -Si 8.121230e+00 3.178790e-02 2.702870e+00 -5.400090e-02 -3.888870e-01 4.717720e-01 -Si -2.247830e-02 2.986960e-02 1.915950e-03 2.599130e-01 -6.210160e-01 1.258960e-01 -Si 2.743880e+00 2.725010e+00 4.087790e-02 -5.938280e-01 -2.217190e-01 -6.199500e-01 -Si 5.458520e+00 5.467400e+00 -2.019200e-02 3.113760e-02 -5.292380e-01 -4.579440e-02 -Si 8.145000e+00 8.136550e+00 -9.910700e-03 4.924640e-01 -3.180840e-01 3.827950e-01 -Si 2.701410e+00 1.982460e-02 2.690740e+00 -2.436100e-02 -3.040920e-01 -4.678740e-02 -Si 5.415010e+00 2.735700e+00 2.723450e+00 -6.825460e-02 1.581200e-01 -5.011070e-02 -Si 8.152720e+00 5.449780e+00 2.717370e+00 -1.355420e-01 -3.918850e-01 -2.834020e-01 -Si 5.415640e+00 -3.605750e-02 5.426790e+00 4.474750e-01 6.721120e-01 4.249650e-01 -Si 8.120330e+00 2.713370e+00 5.376530e+00 8.646070e-02 7.893320e-02 6.605550e-01 -Si 8.146540e+00 -1.575270e-02 8.155900e+00 -4.698550e-01 -1.331850e-02 1.329900e-01 -Si 5.354310e-02 5.444400e+00 -2.511940e-02 -5.067000e-01 -4.943090e-01 1.409270e-01 -Si 2.770180e+00 8.139880e+00 2.140150e-02 -3.314310e-01 -1.511210e-02 -9.567200e-01 -Si -1.822530e-02 2.680710e+00 2.769490e+00 -3.698450e-01 8.377120e-01 -7.218060e-01 -Si 2.743210e+00 5.446080e+00 2.716680e+00 -1.604550e-01 -1.236700e-01 -5.186880e-02 -Si 5.417050e+00 8.189170e+00 2.740520e+00 7.549610e-01 -3.248500e-01 -3.842340e-01 -Si -1.552090e-02 -1.382140e-02 5.433650e+00 2.215260e-01 2.743990e-01 8.093960e-02 -Si 2.647490e+00 2.674270e+00 5.487240e+00 5.395090e-01 3.032620e-01 -1.225940e+00 -Si 5.408800e+00 5.380060e+00 5.434510e+00 3.961230e-01 7.137740e-01 3.186610e-01 -Si 8.155270e+00 8.210310e+00 5.432560e+00 4.841730e-01 -1.276410e+00 2.209300e-01 -Si 2.704640e+00 -6.513770e-02 8.135700e+00 1.542390e-01 1.091780e+00 1.189410e-01 -Si 5.405020e+00 2.682950e+00 8.141060e+00 1.482540e-01 6.930600e-01 -4.919360e-02 -Si 8.137230e+00 5.432800e+00 8.073580e+00 2.639020e-02 2.146770e-01 9.792670e-01 -Si 1.489440e-02 8.142200e+00 2.707340e+00 1.181670e-01 -1.168600e-01 -4.021600e-02 -Si -3.159360e-02 5.408390e+00 5.398490e+00 1.019440e-01 7.065000e-02 6.354480e-01 -Si 2.721980e+00 8.155480e+00 5.403380e+00 3.450930e-01 -5.965980e-01 6.233640e-01 -Si 1.029330e-03 2.746690e+00 8.141250e+00 -6.600890e-01 -3.200580e-01 3.323210e-01 -Si 2.703350e+00 5.445180e+00 8.201780e+00 1.516060e-01 -3.452410e-01 -1.148580e+00 -Si 5.427270e+00 8.147470e+00 8.175610e+00 3.071630e-01 -2.338330e-01 -4.338890e-01 -Si 2.968200e-02 8.149290e+00 8.122450e+00 -1.119250e-01 -9.078230e-02 5.924300e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965761e+02 stress="-7.995248e+02 -7.461201e+02 -7.687692e+02 5.985313e+02 1.527892e+02 -4.317471e+02" pbc="T T T" -Si 6.769300e+00 1.404590e+00 1.385900e+00 4.694990e-01 -7.606120e-02 -4.397160e-01 -Si 9.545660e+00 4.078780e+00 1.342360e+00 4.185680e-02 -1.402710e-01 2.200580e-01 -Si 9.469790e+00 1.349380e+00 4.063590e+00 8.362340e-02 -2.299920e-01 4.243100e-01 -Si 1.291710e+00 1.385260e+00 1.389860e+00 9.836940e-01 -6.454490e-02 -4.379990e-01 -Si 4.110730e+00 4.109480e+00 1.327510e+00 -1.218360e-01 1.264380e-01 4.609680e-01 -Si 6.781460e+00 6.809310e+00 1.368160e+00 1.152550e-01 3.282610e-01 1.567020e-01 -Si 9.498500e+00 9.541650e+00 1.394690e+00 -1.496500e-01 -5.851410e-01 -6.115970e-01 -Si 4.061920e+00 1.327400e+00 4.076010e+00 -2.313920e-01 5.750990e-01 2.749710e-01 -Si 6.779850e+00 4.090270e+00 4.051000e+00 4.137970e-02 -1.058630e-01 -1.891070e-01 -Si 9.516220e+00 6.764700e+00 4.065720e+00 -3.016550e-01 8.660450e-01 1.618680e-01 -Si 6.803650e+00 1.383780e+00 6.787550e+00 -4.451260e-01 -7.240040e-01 -2.471910e-01 -Si 9.436500e+00 4.075700e+00 6.772530e+00 7.190290e-01 -2.888490e-01 -4.746380e-01 -Si 9.492420e+00 1.301020e+00 9.498180e+00 6.558290e-01 9.201330e-01 -5.040460e-01 -Si 1.381330e+00 6.786810e+00 1.305980e+00 1.340000e-01 1.878830e-01 8.151160e-01 -Si 4.078440e+00 9.504250e+00 1.338440e+00 -1.275940e-01 3.575550e-01 6.784100e-01 -Si 1.308860e+00 4.068030e+00 4.074470e+00 9.220570e-01 -1.828760e-01 5.343180e-02 -Si 4.136690e+00 6.825200e+00 4.081270e+00 -8.109540e-01 -7.114090e-01 -8.824130e-02 -Si 6.807490e+00 9.500020e+00 4.117050e+00 -2.539770e-01 5.990490e-01 -8.177530e-01 -Si 1.334380e+00 1.359750e+00 6.825760e+00 -4.050250e-01 -6.681280e-01 -8.824860e-02 -Si 4.010770e+00 4.039180e+00 6.788420e+00 2.100850e-01 2.791150e-01 3.628200e-01 -Si 6.789050e+00 6.806300e+00 6.781750e+00 -2.510480e-01 -6.014030e-02 -4.528290e-01 -Si 9.513420e+00 9.515240e+00 6.822650e+00 9.945000e-03 4.261510e-02 -4.198490e-01 -Si 4.047510e+00 1.343860e+00 9.481710e+00 2.706520e-01 -4.626400e-01 5.517360e-01 -Si 6.791520e+00 4.090990e+00 9.472850e+00 3.545520e-01 -7.187150e-01 3.347820e-01 -Si 9.533840e+00 6.761700e+00 9.478470e+00 -2.683330e-01 3.900950e-01 -3.170930e-01 -Si 1.393970e+00 9.499500e+00 4.080140e+00 -5.854210e-01 2.349840e-01 -2.862670e-01 -Si 1.339030e+00 6.755510e+00 6.767350e+00 5.142890e-01 2.484590e-01 -1.327370e-01 -Si 4.086770e+00 9.481530e+00 6.807230e+00 -1.095410e-01 -3.473640e-01 -2.945020e-01 -Si 1.399720e+00 4.068610e+00 9.515880e+00 -3.088460e-01 -1.990650e-01 1.895360e-01 -Si 4.107560e+00 6.768630e+00 9.489810e+00 -3.141350e-01 4.489180e-01 4.232920e-01 -Si 6.780960e+00 9.466950e+00 9.538220e+00 5.030170e-02 8.734260e-01 -8.636610e-02 -Si 1.378810e+00 9.528580e+00 9.512920e+00 -3.043270e-01 -7.402340e-01 3.319380e-01 -Si 5.436240e+00 2.189190e-02 6.012330e-02 -7.057100e-02 -1.257370e-01 -1.123530e+00 -Si 8.223110e+00 2.674430e+00 -1.596960e-02 -1.372660e+00 9.000220e-01 3.210500e-02 -Si 8.111820e+00 3.714480e-02 2.712030e+00 7.847780e-03 -4.625520e-01 3.822690e-01 -Si -2.276260e-02 2.989510e-02 5.892530e-03 3.586110e-01 -5.745580e-01 1.004020e-01 -Si 2.762130e+00 2.722340e+00 3.736660e-02 -8.556290e-01 -2.521720e-01 -2.997600e-01 -Si 5.470790e+00 5.474210e+00 -1.891130e-02 -1.140000e-01 -5.553190e-01 7.017080e-02 -Si 8.150380e+00 8.128550e+00 -1.486340e-02 5.592860e-01 1.513630e-01 5.468800e-01 -Si 2.703680e+00 1.408250e-02 2.685160e+00 -3.519100e-02 -2.626090e-01 1.728240e-01 -Si 5.414210e+00 2.744570e+00 2.712780e+00 -1.282190e-01 -1.123380e-01 2.661340e-01 -Si 8.160020e+00 5.446650e+00 2.699270e+00 -1.433710e-01 -2.615990e-01 -1.196680e-01 -Si 5.430000e+00 -4.409130e-02 5.436190e+00 1.660840e-01 8.000970e-01 3.730320e-01 -Si 8.115700e+00 2.717390e+00 5.369360e+00 1.035720e-01 8.130110e-02 6.495250e-01 -Si 8.144710e+00 -1.815430e-02 8.152350e+00 -4.599650e-01 -4.989780e-02 1.424360e-01 -Si 5.326290e-02 5.442500e+00 -3.364840e-02 -4.037190e-01 -4.263070e-01 2.250340e-01 -Si 2.764920e+00 8.137560e+00 1.227350e-02 -3.536540e-01 1.419380e-01 -8.072660e-01 -Si -2.784400e-02 2.674600e+00 2.778500e+00 -1.691840e-01 8.846280e-01 -8.361940e-01 -Si 2.740700e+00 5.455410e+00 2.718690e+00 -1.807460e-01 -2.210800e-01 2.335750e-02 -Si 5.411890e+00 8.200210e+00 2.747220e+00 8.452140e-01 -4.209810e-01 -4.754050e-01 -Si -2.155120e-02 -5.162610e-03 5.437070e+00 2.985020e-01 1.304010e-01 -2.809770e-02 -Si 2.632890e+00 2.672420e+00 5.489830e+00 7.725170e-01 3.030360e-01 -1.260570e+00 -Si 5.414920e+00 5.376110e+00 5.430580e+00 1.677990e-01 8.095050e-01 3.049620e-01 -Si 8.160310e+00 8.213450e+00 5.441100e+00 3.469700e-01 -1.387520e+00 3.871450e-02 -Si 2.701210e+00 -6.525830e-02 8.125050e+00 2.035470e-01 1.086270e+00 2.621320e-01 -Si 5.395780e+00 2.691400e+00 8.137900e+00 3.040920e-01 4.744460e-01 1.311810e-02 -Si 8.127130e+00 5.435480e+00 8.084570e+00 1.879990e-01 2.059700e-01 8.199890e-01 -Si 2.327500e-02 8.136540e+00 2.709380e+00 7.071920e-04 9.141370e-02 -2.175770e-02 -Si -2.784110e-02 5.398020e+00 5.403970e+00 -1.457290e-01 2.204710e-01 5.452270e-01 -Si 2.736510e+00 8.141680e+00 5.397070e+00 -2.770300e-02 -2.795590e-01 8.758580e-01 -Si -3.440410e-03 2.759050e+00 8.138670e+00 -5.035560e-01 -6.251210e-01 4.885590e-01 -Si 2.699740e+00 5.436310e+00 8.201710e+00 2.964960e-01 -1.498380e-01 -1.101120e+00 -Si 5.443930e+00 8.137450e+00 8.177610e+00 -6.827490e-02 -7.522230e-02 -4.627280e-01 -Si 3.232240e-02 8.157350e+00 8.114250e+00 -1.742590e-01 -2.112250e-01 6.516170e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966735e+02 stress="-6.502777e+02 -5.795888e+02 -5.259084e+02 1.045057e+03 -4.854486e+02 -1.665325e+03" pbc="T T T" -Si 6.769110e+00 1.394560e+00 1.380340e+00 3.104480e-01 3.057760e-02 -3.556230e-01 -Si 9.563030e+00 4.068560e+00 1.339020e+00 -3.728850e-01 -1.193380e-01 4.462040e-02 -Si 9.466790e+00 1.349130e+00 4.061350e+00 2.410260e-03 -1.415790e-01 5.422280e-01 -Si 1.299120e+00 1.383190e+00 1.399670e+00 8.874380e-01 -7.646860e-03 -6.188130e-01 -Si 4.110310e+00 4.115200e+00 1.341870e+00 -1.023050e-01 1.656390e-01 1.293420e-01 -Si 6.790610e+00 6.833610e+00 1.368960e+00 3.410620e-02 -7.705930e-02 1.288260e-01 -Si 9.500530e+00 9.554230e+00 1.399440e+00 -1.797330e-01 -8.528250e-01 -5.362580e-01 -Si 4.053780e+00 1.326130e+00 4.093230e+00 4.837370e-02 5.448970e-01 -5.479660e-02 -Si 6.779100e+00 4.097300e+00 4.041680e+00 1.046000e-01 -1.531180e-01 -2.006210e-01 -Si 9.510100e+00 6.776230e+00 4.068290e+00 -9.172730e-02 4.538340e-01 9.408710e-02 -Si 6.800890e+00 1.385890e+00 6.782480e+00 -3.758200e-01 -5.922910e-01 -4.795790e-02 -Si 9.430050e+00 4.072730e+00 6.771740e+00 6.463890e-01 -1.316310e-01 -3.053750e-01 -Si 9.493730e+00 1.298850e+00 9.499830e+00 5.579090e-01 8.779290e-01 -5.310080e-01 -Si 1.382500e+00 6.787740e+00 1.308580e+00 6.794240e-02 1.145710e-01 6.016580e-01 -Si 4.076180e+00 9.502100e+00 1.344370e+00 -1.234400e-01 3.211530e-01 3.674320e-01 -Si 1.309350e+00 4.061560e+00 4.075240e+00 7.991380e-01 -2.895430e-02 -1.842300e-02 -Si 4.125360e+00 6.836500e+00 4.083450e+00 -4.330470e-01 -9.780760e-01 -1.816010e-01 -Si 6.802680e+00 9.503390e+00 4.113020e+00 -8.284040e-02 4.421060e-01 -5.223440e-01 -Si 1.339480e+00 1.346230e+00 6.819040e+00 -6.339080e-01 -2.338790e-01 3.088670e-02 -Si 4.014850e+00 4.032060e+00 6.792010e+00 1.116670e-01 4.348530e-01 7.905040e-02 -Si 6.787580e+00 6.798740e+00 6.773390e+00 -8.470410e-02 -4.479710e-02 -2.354110e-01 -Si 9.517370e+00 9.508690e+00 6.812800e+00 -5.728970e-02 2.219180e-01 -2.183220e-01 -Si 4.042630e+00 1.339920e+00 9.480550e+00 3.822990e-01 -3.281860e-01 3.769300e-01 -Si 6.795260e+00 4.080000e+00 9.473420e+00 1.771390e-01 -5.103700e-01 3.644550e-01 -Si 9.531600e+00 6.775280e+00 9.473340e+00 -1.391310e-01 1.420590e-01 -2.594410e-01 -Si 1.392270e+00 9.505200e+00 4.085980e+00 -4.607560e-01 5.171120e-02 -2.542940e-01 -Si 1.335350e+00 6.756010e+00 6.764750e+00 6.128370e-01 1.565640e-01 -4.613640e-02 -Si 4.079810e+00 9.479300e+00 6.807370e+00 2.013100e-01 -4.201230e-01 -2.182010e-01 -Si 1.413350e+00 4.065130e+00 9.530120e+00 -5.399490e-01 -2.039230e-01 -1.426690e-01 -Si 4.101660e+00 6.779010e+00 9.505100e+00 -1.494460e-01 1.053360e-01 -9.188910e-03 -Si 6.777830e+00 9.473890e+00 9.541480e+00 1.896550e-01 6.359110e-01 -1.396330e-01 -Si 1.373630e+00 9.526770e+00 9.504130e+00 -2.257170e-01 -5.795450e-01 3.465580e-01 -Si 5.429000e+00 2.274840e-02 4.877080e-02 -6.773670e-02 -1.980430e-01 -8.755340e-01 -Si 8.209400e+00 2.666540e+00 -2.072080e-02 -1.002130e+00 9.080100e-01 1.744630e-01 -Si 8.102510e+00 3.858600e-02 2.724380e+00 1.308270e-01 -4.568240e-01 1.543260e-01 -Si -1.999910e-02 2.506340e-02 1.071040e-02 4.121120e-01 -4.199970e-01 4.544860e-02 -Si 2.773180e+00 2.717540e+00 3.130270e-02 -9.179380e-01 -2.210800e-01 5.161970e-02 -Si 5.482110e+00 5.476320e+00 -1.701380e-02 -2.311190e-01 -4.869850e-01 2.053440e-01 -Si 8.160470e+00 8.121860e+00 -1.522660e-02 4.801030e-01 6.148930e-01 5.613020e-01 -Si 2.705650e+00 6.150280e-03 2.681080e+00 -3.485820e-02 -1.307120e-01 4.279580e-01 -Si 5.412330e+00 2.752460e+00 2.704340e+00 -1.527800e-01 -3.964290e-01 5.190610e-01 -Si 8.166120e+00 5.441330e+00 2.680170e+00 -1.110100e-01 -5.624950e-02 8.533720e-02 -Si 5.445720e+00 -4.536610e-02 5.448700e+00 -2.113990e-01 7.711580e-01 1.961580e-01 -Si 8.111930e+00 2.722060e+00 5.367710e+00 9.164910e-02 2.473150e-02 5.518260e-01 -Si 8.139030e+00 -2.093620e-02 8.149970e+00 -3.158930e-01 -1.969070e-02 8.780080e-02 -Si 4.954720e-02 5.437030e+00 -4.024680e-02 -2.561510e-01 -2.375800e-01 3.060710e-01 -Si 2.756650e+00 8.136470e+00 -3.604850e-03 -3.295780e-01 2.959680e-01 -4.036830e-01 -Si -3.884050e-02 2.675950e+00 2.780430e+00 1.358850e-01 7.474110e-01 -8.134750e-01 -Si 2.736650e+00 5.462850e+00 2.720900e+00 -1.840720e-01 -3.043380e-01 1.012410e-01 -Si 5.413840e+00 8.207690e+00 2.749920e+00 7.252790e-01 -4.585070e-01 -4.626820e-01 -Si -2.506880e-02 4.577910e-03 5.440240e+00 3.045200e-01 -6.676650e-02 -1.495120e-01 -Si 2.624830e+00 2.673130e+00 5.481810e+00 8.850880e-01 2.562620e-01 -9.904400e-01 -Si 5.422440e+00 5.378990e+00 5.429210e+00 -1.161910e-01 7.539590e-01 2.073490e-01 -Si 8.168230e+00 8.204900e+00 5.449940e+00 6.651410e-02 -1.182170e+00 -1.939710e-01 -Si 2.699480e+00 -5.622930e-02 8.116650e+00 2.052820e-01 8.299450e-01 3.985300e-01 -Si 5.389110e+00 2.703820e+00 8.134880e+00 4.187580e-01 1.161630e-01 1.020010e-01 -Si 8.118630e+00 5.439860e+00 8.102480e+00 3.208670e-01 1.159520e-01 4.795010e-01 -Si 3.162730e-02 8.131680e+00 2.711240e+00 -1.639490e-01 3.170870e-01 -3.862520e-03 -Si -2.526620e-02 5.389560e+00 5.414040e+00 -2.907260e-01 3.766720e-01 3.111950e-01 -Si 2.750790e+00 8.125520e+00 5.398120e+00 -4.330590e-01 1.093160e-01 9.018990e-01 -Si -1.212590e-02 2.766130e+00 8.140180e+00 -1.953990e-01 -8.114740e-01 4.870400e-01 -Si 2.698630e+00 5.426180e+00 8.192350e+00 3.854670e-01 8.488710e-02 -8.239750e-01 -Si 5.460030e+00 8.126810e+00 8.175710e+00 -4.199780e-01 1.291870e-01 -4.023330e-01 -Si 3.348580e-02 8.163620e+00 8.111530e+00 -2.093440e-01 -3.004740e-01 5.540390e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967759e+02 stress="-4.288855e+02 -3.341008e+02 -2.540262e+02 1.080802e+03 -1.071814e+03 -2.216330e+03" pbc="T T T" -Si 6.771520e+00 1.384760e+00 1.371760e+00 5.717790e-02 8.920910e-02 -2.120910e-01 -Si 9.577180e+00 4.057350e+00 1.336060e+00 -7.991610e-01 -3.494250e-02 -1.487180e-01 -Si 9.463840e+00 1.347700e+00 4.063680e+00 -3.659180e-02 5.021430e-03 5.431710e-01 -Si 1.314040e+00 1.381010e+00 1.404260e+00 6.366920e-01 -3.237970e-03 -6.651210e-01 -Si 4.108970e+00 4.122270e+00 1.357350e+00 -1.289650e-01 9.545820e-02 -1.954820e-01 -Si 6.800090e+00 6.857230e+00 1.370810e+00 -3.156640e-03 -5.023710e-01 2.084730e-02 -Si 9.501080e+00 9.559610e+00 1.399670e+00 -1.276610e-01 -9.396640e-01 -3.395540e-01 -Si 4.046050e+00 1.329450e+00 4.109980e+00 3.289410e-01 3.954460e-01 -3.914770e-01 -Si 6.779220e+00 4.103050e+00 4.030720e+00 1.334250e-01 -1.672610e-01 -1.091340e-01 -Si 9.503210e+00 6.791570e+00 4.071640e+00 1.514970e-01 -6.563110e-02 -3.023230e-02 -Si 6.794940e+00 1.383000e+00 6.777030e+00 -2.433600e-01 -3.455330e-01 1.925680e-01 -Si 9.429110e+00 4.068630e+00 6.768410e+00 5.000770e-01 3.580470e-02 -2.965900e-03 -Si 9.499700e+00 1.304120e+00 9.497050e+00 2.816450e-01 6.773050e-01 -3.723750e-01 -Si 1.384230e+00 6.789650e+00 1.316300e+00 -2.666050e-02 2.727060e-02 3.038430e-01 -Si 4.072880e+00 9.502650e+00 1.353400e+00 -8.109170e-02 2.175380e-01 -2.723690e-02 -Si 1.316590e+00 4.054860e+00 4.075840e+00 5.173960e-01 1.680020e-01 -9.390920e-02 -Si 4.110340e+00 6.839540e+00 4.084090e+00 -2.471100e-02 -1.044330e+00 -2.339430e-01 -Si 6.797180e+00 9.510470e+00 4.104600e+00 9.875340e-02 1.701860e-01 -9.500210e-02 -Si 1.339240e+00 1.330760e+00 6.812550e+00 -6.908030e-01 2.941280e-01 9.747550e-02 -Si 4.019940e+00 4.028630e+00 6.796230e+00 7.245230e-02 5.256540e-01 -2.612140e-01 -Si 6.785390e+00 6.790780e+00 6.763070e+00 9.908900e-02 -4.083400e-02 7.025280e-02 -Si 9.520820e+00 9.503980e+00 6.801110e+00 -1.297200e-01 3.044140e-01 1.657520e-02 -Si 4.040980e+00 1.333260e+00 9.482600e+00 4.253850e-01 -5.094740e-02 1.552890e-01 -Si 6.800470e+00 4.064720e+00 9.477070e+00 -6.308840e-02 -1.628850e-01 3.266330e-01 -Si 9.528180e+00 6.790060e+00 9.466090e+00 1.224430e-03 -1.184780e-01 -5.632930e-02 -Si 1.386660e+00 9.511330e+00 4.089700e+00 -2.619300e-01 -1.585850e-01 -1.465610e-01 -Si 1.336830e+00 6.757850e+00 6.761810e+00 5.561970e-01 5.530720e-02 1.040230e-01 -Si 4.074530e+00 9.473580e+00 6.805670e+00 4.376970e-01 -3.202070e-01 -8.666040e-02 -Si 1.422390e+00 4.059930e+00 9.543130e+00 -6.973300e-01 -1.681460e-01 -4.942310e-01 -Si 4.094490e+00 6.790270e+00 9.520290e+00 2.306400e-02 -2.682420e-01 -4.655190e-01 -Si 6.776310e+00 9.486180e+00 9.543540e+00 3.005230e-01 2.556860e-01 -1.931050e-01 -Si 1.366540e+00 9.520070e+00 9.498240e+00 -1.079840e-01 -2.982710e-01 2.614020e-01 -Si 5.421200e+00 2.192110e-02 3.002660e-02 -2.882410e-02 -2.464490e-01 -4.490570e-01 -Si 8.187230e+00 2.666320e+00 -2.399700e-02 -4.181430e-01 7.512710e-01 2.839840e-01 -Si 8.094350e+00 3.615350e-02 2.737990e+00 2.922620e-01 -3.815650e-01 -1.573940e-01 -Si -1.374740e-02 1.667410e-02 1.590350e-02 3.938760e-01 -1.961920e-01 -3.087340e-02 -Si 2.776480e+00 2.710900e+00 2.563310e-02 -7.798980e-01 -1.190480e-01 3.350520e-01 -Si 5.491460e+00 5.474300e+00 -1.337510e-02 -3.073620e-01 -3.451990e-01 3.090090e-01 -Si 8.174590e+00 8.120340e+00 -1.087940e-02 2.673940e-01 9.415820e-01 4.223840e-01 -Si 2.707330e+00 -2.861460e-03 2.680660e+00 -1.961820e-02 6.095220e-02 6.520600e-01 -Si 5.409180e+00 2.756990e+00 2.700280e+00 -1.302130e-01 -6.196530e-01 6.409300e-01 -Si 8.171280e+00 5.435530e+00 2.661810e+00 -5.349200e-02 1.612040e-01 2.983740e-01 -Si 5.459620e+00 -4.011880e-02 5.462840e+00 -5.941730e-01 6.012980e-01 -6.541540e-02 -Si 8.108930e+00 2.726920e+00 5.370770e+00 5.160290e-02 -6.104940e-02 4.061370e-01 -Si 8.130700e+00 -2.384010e-02 8.148320e+00 -7.443210e-02 7.575710e-02 -5.146390e-03 -Si 4.363580e-02 5.429570e+00 -4.423790e-02 -1.021740e-01 1.129470e-02 3.572290e-01 -Si 2.745600e+00 8.137870e+00 -2.285560e-02 -2.470840e-01 3.903350e-01 1.314550e-01 -Si -4.865210e-02 2.683620e+00 2.775460e+00 4.652270e-01 4.623130e-01 -6.740400e-01 -Si 2.731030e+00 5.467690e+00 2.723950e+00 -1.615340e-01 -3.618580e-01 1.438590e-01 -Si 5.421900e+00 8.211260e+00 2.748710e+00 4.419660e-01 -4.458670e-01 -3.631470e-01 -Si -2.601760e-02 1.373580e-02 5.442130e+00 2.455120e-01 -2.764140e-01 -2.533940e-01 -Si 2.624280e+00 2.676020e+00 5.465440e+00 8.599170e-01 1.741880e-01 -5.017820e-01 -Si 5.428990e+00 5.388260e+00 5.429580e+00 -3.640680e-01 5.530390e-01 5.179050e-02 -Si 8.176690e+00 8.186380e+00 5.457120e+00 -2.690400e-01 -7.208880e-01 -4.252200e-01 -Si 2.699500e+00 -4.021110e-02 8.111640e+00 1.626350e-01 3.807310e-01 4.851170e-01 -Si 5.386000e+00 2.717200e+00 8.132730e+00 4.691150e-01 -2.843600e-01 1.892780e-01 -Si 8.112840e+00 5.445190e+00 8.124430e+00 4.009320e-01 -3.851990e-02 4.096360e-02 -Si 3.856760e-02 8.129500e+00 2.713070e+00 -3.338820e-01 4.932940e-01 1.291740e-02 -Si -2.509240e-02 5.384300e+00 5.426710e+00 -3.026020e-01 5.006220e-01 -1.219970e-02 -Si 2.761390e+00 8.110290e+00 5.406760e+00 -7.677520e-01 4.769770e-01 6.986680e-01 -Si -2.244760e-02 2.766360e+00 8.145750e+00 1.710160e-01 -8.345310e-01 3.300210e-01 -Si 2.700770e+00 5.416770e+00 8.176020e+00 3.955200e-01 2.964910e-01 -3.907600e-01 -Si 5.472600e+00 8.117270e+00 8.170400e+00 -6.574240e-01 3.199120e-01 -2.635920e-01 -Si 3.288020e-02 8.167340e+00 8.113490e+00 -2.042780e-01 -3.465320e-01 3.315730e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967733e+02 stress="-2.946731e+02 -2.008358e+02 -1.599914e+02 7.279486e+02 -1.378617e+03 -1.933539e+03" pbc="T T T" -Si 6.774400e+00 1.375690e+00 1.361390e+00 -2.223460e-01 1.004310e-01 -3.429730e-02 -Si 9.584550e+00 4.045890e+00 1.331850e+00 -1.112780e+00 1.151410e-01 -2.919350e-01 -Si 9.460630e+00 1.346330e+00 4.070580e+00 -1.592480e-02 1.661180e-01 4.139250e-01 -Si 1.334360e+00 1.378780e+00 1.403240e+00 2.860130e-01 -4.909230e-02 -5.605490e-01 -Si 4.106500e+00 4.130090e+00 1.371210e+00 -1.826950e-01 -7.173280e-02 -4.334880e-01 -Si 6.809560e+00 6.876610e+00 1.372810e+00 -3.685300e-03 -8.404970e-01 -1.321830e-01 -Si 9.500580e+00 9.557080e+00 1.397030e+00 -4.268360e-03 -8.152680e-01 -8.689730e-02 -Si 4.041100e+00 1.336120e+00 4.123420e+00 5.321130e-01 1.682380e-01 -6.538120e-01 -Si 6.780460e+00 4.107370e+00 4.018870e+00 1.191500e-01 -1.531630e-01 6.384860e-02 -Si 9.497600e+00 6.806380e+00 4.074700e+00 3.623540e-01 -5.542760e-01 -1.800700e-01 -Si 6.786920e+00 1.377170e+00 6.773210e+00 -7.857200e-02 -6.485140e-02 4.052490e-01 -Si 9.432430e+00 4.064820e+00 6.765090e+00 3.297120e-01 1.644150e-01 3.386530e-01 -Si 9.508040e+00 1.315110e+00 9.491170e+00 -7.489590e-02 3.655350e-01 -7.665530e-02 -Si 1.385720e+00 6.791810e+00 1.326630e+00 -1.365010e-01 -3.597880e-02 1.203110e-02 -Si 4.068900e+00 9.505060e+00 1.362230e+00 -2.133160e-02 8.350810e-02 -3.823270e-01 -Si 1.328220e+00 4.049610e+00 4.075660e+00 1.498190e-01 3.587290e-01 -1.403080e-01 -Si 4.095040e+00 6.833780e+00 4.082770e+00 3.105880e-01 -8.799350e-01 -2.333580e-01 -Si 6.792480e+00 9.518990e+00 4.095370e+00 2.380100e-01 -1.355210e-01 3.453560e-01 -Si 1.333220e+00 1.317790e+00 6.806850e+00 -5.563360e-01 7.810850e-01 1.056340e-01 -Si 4.025680e+00 4.029650e+00 6.798250e+00 8.780500e-02 5.295280e-01 -5.512660e-01 -Si 6.784020e+00 6.782480e+00 6.753360e+00 2.354900e-01 -3.196250e-02 3.817100e-01 -Si 9.523160e+00 9.501810e+00 6.789540e+00 -2.042680e-01 2.819030e-01 2.225760e-01 -Si 4.042930e+00 1.326200e+00 9.486000e+00 3.874020e-01 2.836170e-01 -4.585980e-02 -Si 6.805150e+00 4.048090e+00 9.483490e+00 -2.976220e-01 2.399810e-01 2.456770e-01 -Si 9.524750e+00 6.803860e+00 9.458420e+00 1.195720e-01 -3.337930e-01 2.379510e-01 -Si 1.378820e+00 9.516110e+00 4.092180e+00 -4.325320e-02 -3.407730e-01 -6.277600e-03 -Si 1.342980e+00 6.760170e+00 6.759770e+00 3.658420e-01 -3.258950e-02 2.740320e-01 -Si 4.072910e+00 9.465220e+00 6.803240e+00 5.319680e-01 -7.774910e-02 6.721890e-02 -Si 1.425520e+00 4.053310e+00 9.551940e+00 -7.431530e-01 -9.077150e-02 -7.746350e-01 -Si 4.087490e+00 6.799280e+00 9.531560e+00 1.738580e-01 -5.677740e-01 -8.095510e-01 -Si 6.777320e+00 9.500640e+00 9.543940e+00 3.474910e-01 -1.648530e-01 -2.442100e-01 -Si 1.358540e+00 9.510840e+00 9.494560e+00 2.569640e-02 2.852510e-02 1.214160e-01 -Si 5.413180e+00 1.900240e-02 7.470350e-03 4.587420e-02 -2.594720e-01 4.022590e-02 -Si 8.161510e+00 2.672460e+00 -2.488750e-02 2.118590e-01 4.648110e-01 3.196750e-01 -Si 8.088710e+00 3.047730e-02 2.750250e+00 4.526470e-01 -2.593170e-01 -4.696340e-01 -Si -4.174890e-03 6.613240e-03 2.082340e-02 2.892000e-01 4.678890e-02 -1.181850e-01 -Si 2.773190e+00 2.703280e+00 2.273980e-02 -4.924830e-01 3.998460e-02 4.775270e-01 -Si 5.498210e+00 5.469330e+00 -7.139070e-03 -3.459710e-01 -1.646920e-01 3.341960e-01 -Si 8.190930e+00 8.126750e+00 -2.986340e-03 -3.069380e-02 1.041260e+00 1.696000e-01 -Si 2.708850e+00 -1.134420e-02 2.685770e+00 1.242660e-02 2.600390e-01 7.774620e-01 -Si 5.404940e+00 2.756290e+00 2.701590e+00 -5.808240e-02 -7.181240e-01 5.956610e-01 -Si 8.175990e+00 5.431090e+00 2.646000e+00 7.485410e-03 3.301100e-01 4.839290e-01 -Si 5.468480e+00 -2.977310e-02 5.476390e+00 -8.856220e-01 3.392420e-01 -3.474210e-01 -Si 8.106360e+00 2.731270e+00 5.377320e+00 -5.269270e-03 -1.353200e-01 2.561810e-01 -Si 8.121760e+00 -2.606500e-02 8.146630e+00 2.023040e-01 2.101300e-01 -9.847930e-02 -Si 3.682810e-02 5.422190e+00 -4.519610e-02 2.581780e-02 2.475390e-01 3.594110e-01 -Si 2.732460e+00 8.142550e+00 -4.099770e-02 -1.097190e-01 3.814260e-01 6.389740e-01 -Si -5.451740e-02 2.695200e+00 2.764750e+00 7.259690e-01 9.404900e-02 -4.584110e-01 -Si 2.724060e+00 5.469460e+00 2.728200e+00 -1.099420e-01 -3.840860e-01 1.232420e-01 -Si 5.433700e+00 8.211020e+00 2.744410e+00 7.927220e-02 -4.055310e-01 -2.128570e-01 -Si -2.488990e-02 2.054610e-02 5.441890e+00 1.414680e-01 -4.488070e-01 -3.102540e-01 -Si 2.631020e+00 2.680390e+00 5.444820e+00 7.063760e-01 7.809080e-02 6.797350e-02 -Si 5.432490e+00 5.402190e+00 5.430390e+00 -4.929790e-01 2.437850e-01 -1.240210e-01 -Si 8.182860e+00 8.161760e+00 5.460680e+00 -5.559300e-01 -1.286300e-01 -5.942460e-01 -Si 2.700880e+00 -2.097950e-02 8.110730e+00 9.252330e-02 -1.464850e-01 4.874650e-01 -Si 5.386860e+00 2.728200e+00 8.132190e+00 4.438540e-01 -6.131040e-01 2.439220e-01 -Si 8.110450e+00 5.450180e+00 8.146740e+00 4.174400e-01 -2.201590e-01 -3.829350e-01 -Si 4.267190e-02 8.131490e+00 2.715010e+00 -4.597540e-01 5.597740e-01 2.855950e-02 -Si -2.742750e-02 5.383300e+00 5.439270e+00 -1.890530e-01 5.560520e-01 -3.427430e-01 -Si 2.765510e+00 8.099080e+00 5.421270e+00 -9.442170e-01 7.380470e-01 3.269430e-01 -Si -3.133900e-02 2.759530e+00 8.154090e+00 4.840260e-01 -6.944130e-01 6.973900e-02 -Si 2.706250e+00 5.409840e+00 8.156370e+00 3.205120e-01 4.242180e-01 8.940190e-02 -Si 5.479650e+00 8.110430e+00 8.162870e+00 -7.243780e-01 4.426200e-01 -7.743940e-02 -Si 3.054830e-02 8.168120e+00 8.118240e+00 -1.602150e-01 -3.460000e-01 4.893960e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967022e+02 stress="-2.932421e+02 -2.370158e+02 -2.750533e+02 1.454433e+02 -1.201002e+03 -1.001642e+03" pbc="T T T" -Si 6.775420e+00 1.367460e+00 1.350730e+00 -4.433220e-01 7.265740e-02 1.473250e-01 -Si 9.582510e+00 4.035450e+00 1.325210e+00 -1.217500e+00 3.077970e-01 -3.309590e-01 -Si 9.457310e+00 1.346360e+00 4.080950e+00 6.519490e-02 2.973500e-01 1.693660e-01 -Si 1.357120e+00 1.376100e+00 1.397510e+00 -9.019100e-02 -1.254560e-01 -3.312690e-01 -Si 4.102470e+00 4.137240e+00 1.381450e+00 -2.295940e-01 -2.952680e-01 -5.334790e-01 -Si 6.819020e+00 6.888880e+00 1.373670e+00 1.550020e-02 -1.017710e+00 -2.812520e-01 -Si 9.500080e+00 9.547680e+00 1.393620e+00 1.577280e-01 -5.034580e-01 1.420340e-01 -Si 4.040620e+00 1.344220e+00 4.131340e+00 6.048730e-01 -7.455380e-02 -7.808060e-01 -Si 6.782690e+00 4.110390e+00 4.007600e+00 6.518880e-02 -1.237510e-01 2.748080e-01 -Si 9.495040e+00 6.816540e+00 4.076230e+00 4.883210e-01 -8.870540e-01 -3.155330e-01 -Si 6.778230e+00 1.370750e+00 6.772810e+00 8.199060e-02 1.715820e-01 5.261930e-01 -Si 9.438610e+00 4.062370e+00 6.764630e+00 1.833970e-01 2.218190e-01 6.113520e-01 -Si 9.515750e+00 1.329220e+00 9.484680e+00 -3.974360e-01 1.252470e-02 2.700980e-01 -Si 1.386050e+00 6.793690e+00 1.337120e+00 -2.430320e-01 -5.107070e-02 -1.993530e-01 -Si 4.064730e+00 9.508190e+00 1.367870e+00 3.664240e-02 -3.993680e-02 -5.908770e-01 -Si 1.341130e+00 4.047390e+00 4.074310e+00 -2.158900e-01 4.896780e-01 -1.340410e-01 -Si 4.082310e+00 6.820610e+00 4.079480e+00 4.963970e-01 -5.101120e-01 -1.812370e-01 -Si 6.789770e+00 9.526390e+00 4.089030e+00 2.872450e-01 -3.867210e-01 6.736520e-01 -Si 1.322530e+00 1.311400e+00 6.802020e+00 -2.551470e-01 1.086600e+00 6.169910e-02 -Si 4.032210e+00 4.035150e+00 6.795640e+00 1.406910e-01 4.385130e-01 -6.964920e-01 -Si 6.784600e+00 6.773910e+00 6.746870e+00 2.798740e-01 -2.172450e-03 6.222020e-01 -Si 9.523750e+00 9.501990e+00 6.779820e+00 -2.745560e-01 1.717370e-01 3.462250e-01 -Si 4.048150e+00 1.321550e+00 9.489060e+00 2.745960e-01 5.698790e-01 -1.697180e-01 -Si 6.807330e+00 4.033490e+00 9.492010e+00 -4.619500e-01 6.075870e-01 1.453370e-01 -Si 9.522310e+00 6.814860e+00 9.452800e+00 1.892100e-01 -4.622560e-01 5.382020e-01 -Si 1.370580e+00 9.518020e+00 4.094590e+00 1.392410e-01 -4.436420e-01 1.139230e-01 -Si 1.352220e+00 6.762230e+00 6.760050e+00 9.771260e-02 -9.182520e-02 4.098680e-01 -Si 4.075730e+00 9.456240e+00 6.801380e+00 4.570990e-01 2.326990e-01 2.004720e-01 -Si 1.422360e+00 4.045940e+00 9.554200e+00 -6.671510e-01 2.086330e-02 -9.132860e-01 -Si 4.081960e+00 6.803530e+00 9.536030e+00 2.805430e-01 -7.132300e-01 -9.389310e-01 -Si 6.781260e+00 9.513740e+00 9.542250e+00 3.157010e-01 -5.169110e-01 -2.920930e-01 -Si 1.350750e+00 9.501830e+00 9.491920e+00 1.488990e-01 3.175550e-01 -1.764570e-02 -Si 5.405570e+00 1.388390e-02 -1.478200e-02 1.434460e-01 -2.324320e-01 4.723360e-01 -Si 8.137520e+00 2.682550e+00 -2.309670e-02 7.171070e-01 1.109290e-01 2.665450e-01 -Si 8.086910e+00 2.258920e-02 2.758530e+00 5.643190e-01 -1.152540e-01 -6.985780e-01 -Si 7.822370e-03 -3.066980e-03 2.473070e-02 1.024220e-01 2.604010e-01 -2.019100e-01 -Si 2.765720e+00 2.696010e+00 2.382230e-02 -1.451600e-01 2.231950e-01 4.453710e-01 -Si 5.501990e+00 5.462960e+00 1.894190e-03 -3.635440e-01 1.718740e-02 2.581620e-01 -Si 8.207010e+00 8.141920e+00 6.331800e-03 -3.434970e-01 8.841270e-01 -1.273540e-01 -Si 2.710490e+00 -1.763020e-02 2.697450e+00 5.735470e-02 4.080700e-01 7.527990e-01 -Si 5.400230e+00 2.749540e+00 2.707910e+00 5.203180e-02 -6.574210e-01 3.915170e-01 -Si 8.180750e+00 5.429410e+00 2.634300e+00 4.855160e-02 4.109570e-01 6.128250e-01 -Si 5.469850e+00 -1.653360e-02 5.487010e+00 -1.007450e+00 4.884890e-02 -5.787550e-01 -Si 8.103750e+00 2.734480e+00 5.386090e+00 -5.876860e-02 -1.636890e-01 1.409200e-01 -Si 8.114530e+00 -2.648850e-02 8.144110e+00 4.468240e-01 3.397290e-01 -1.536770e-01 -Si 3.020870e-02 5.416880e+00 -4.310670e-02 1.073950e-01 4.065920e-01 3.069690e-01 -Si 2.718410e+00 8.150420e+00 -5.377300e-02 6.507550e-02 2.525030e-01 9.788110e-01 -Si -5.425220e-02 2.707580e+00 2.750130e+00 8.412420e-01 -2.740480e-01 -2.171550e-01 -Si 2.716150e+00 5.467950e+00 2.733450e+00 -3.393170e-02 -3.635460e-01 3.158590e-02 -Si 5.446190e+00 8.207300e+00 2.738290e+00 -2.675820e-01 -3.576120e-01 -5.533150e-02 -Si -2.256050e-02 2.356270e-02 5.439030e+00 1.881940e-02 -5.362940e-01 -2.979160e-01 -Si 2.643770e+00 2.685450e+00 5.424740e+00 4.589270e-01 -3.670650e-03 5.729420e-01 -Si 5.431880e+00 5.418180e+00 5.430140e+00 -4.581980e-01 -1.096050e-01 -2.788460e-01 -Si 8.184360e+00 8.136020e+00 5.459230e+00 -7.058550e-01 4.396930e-01 -6.473750e-01 -Si 2.703060e+00 -2.956710e-03 8.113940e+00 1.809610e-02 -6.050660e-01 3.920990e-01 -Si 5.391490e+00 2.734050e+00 8.133700e+00 3.466110e-01 -7.721940e-01 2.406900e-01 -Si 8.111600e+00 5.453280e+00 8.165860e+00 3.747420e-01 -3.827670e-01 -6.873510e-01 -Si 4.288770e-02 8.138170e+00 2.717190e+00 -5.018240e-01 4.800770e-01 4.179250e-02 -Si -3.132560e-02 5.387010e+00 5.448950e+00 9.186180e-03 5.204790e-01 -5.893760e-01 -Si 2.761680e+00 8.094090e+00 5.438540e+00 -9.106100e-01 8.340780e-01 -1.082130e-01 -Si -3.618050e-02 2.746830e+00 8.163000e+00 6.483540e-01 -4.297660e-01 -2.140220e-01 -Si 2.714430e+00 5.406470e+00 8.137440e+00 1.745140e-01 4.296740e-01 5.050300e-01 -Si 5.480600e+00 8.107330e+00 8.154670e+00 -6.158200e-01 4.658470e-01 1.140880e-01 -Si 2.685720e-02 8.165960e+00 8.123430e+00 -9.304970e-02 -3.027310e-01 -2.144070e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966838e+02 stress="-3.536044e+02 -3.394619e+02 -4.621462e+02 -4.565532e+02 -5.278874e+02 2.084659e+02" pbc="T T T" -Si 6.772720e+00 1.359830e+00 1.341310e+00 -5.318060e-01 2.245510e-02 3.034060e-01 -Si 9.570200e+00 4.027650e+00 1.315830e+00 -1.071330e+00 4.973010e-01 -2.384770e-01 -Si 9.454590e+00 1.348890e+00 4.092730e+00 1.874900e-01 3.635400e-01 -1.467660e-01 -Si 1.379130e+00 1.372340e+00 1.388970e+00 -4.137190e-01 -2.051950e-01 -4.050030e-02 -Si 4.096500e+00 4.141870e+00 1.387210e+00 -2.331240e-01 -5.168320e-01 -4.850420e-01 -Si 6.828610e+00 6.892540e+00 1.372160e+00 3.153980e-02 -1.006650e+00 -3.778920e-01 -Si 9.500930e+00 9.534040e+00 1.391360e+00 3.143030e-01 -7.239320e-02 2.780450e-01 -Si 4.045230e+00 1.351710e+00 4.132670e+00 5.317680e-01 -2.680290e-01 -7.469100e-01 -Si 6.785470e+00 4.112350e+00 3.998680e+00 -1.214080e-02 -9.563500e-02 4.688780e-01 -Si 9.496600e+00 6.819250e+00 4.075090e+00 5.026050e-01 -9.826220e-01 -3.970550e-01 -Si 6.770210e+00 1.365730e+00 6.776830e+00 2.047460e-01 3.092380e-01 5.140290e-01 -Si 9.446410e+00 4.061760e+00 6.769300e+00 9.529430e-02 2.011160e-01 7.232750e-01 -Si 9.520150e+00 1.343460e+00 9.480460e+00 -5.925070e-01 -3.104050e-01 5.654520e-01 -Si 1.384300e+00 6.795170e+00 1.345980e+00 -3.247080e-01 -1.745270e-02 -2.903940e-01 -Si 4.060870e+00 9.511010e+00 1.368590e+00 8.069690e-02 -1.199950e-01 -5.961880e-01 -Si 1.352250e+00 4.049310e+00 4.071850e+00 -4.991590e-01 5.159620e-01 -6.947810e-02 -Si 4.073710e+00 6.803150e+00 4.074660e+00 5.033210e-01 -1.822360e-02 -8.921130e-02 -Si 6.789440e+00 9.530550e+00 4.088320e+00 2.223590e-01 -5.154720e-01 7.921210e-01 -Si 1.309730e+00 1.314130e+00 6.797700e+00 1.472450e-01 1.109890e+00 -1.250620e-02 -Si 4.039950e+00 4.044360e+00 6.787180e+00 2.062500e-01 2.647790e-01 -6.425670e-01 -Si 6.787520e+00 6.765350e+00 6.745640e+00 2.200640e-01 5.762230e-02 7.350880e-01 -Si 9.521990e+00 9.503620e+00 6.772990e+00 -3.282300e-01 9.061250e-03 3.609320e-01 -Si 4.055690e+00 1.321680e+00 9.490740e+00 1.084970e-01 7.147200e-01 -1.880900e-01 -Si 6.805610e+00 4.024030e+00 9.501770e+00 -5.126720e-01 8.627630e-01 4.178290e-02 -Si 9.521450e+00 6.821960e+00 9.451740e+00 1.942510e-01 -4.887680e-01 7.552710e-01 -Si 1.363480e+00 9.516200e+00 4.097940e+00 2.438420e-01 -4.333790e-01 1.701880e-01 -Si 1.362290e+00 6.763530e+00 6.763800e+00 -1.780900e-01 -1.160000e-01 4.609880e-01 -Si 4.082370e+00 9.449240e+00 6.801200e+00 2.324260e-01 5.219570e-01 2.702720e-01 -Si 1.413550e+00 4.038760e+00 9.548750e+00 -4.836310e-01 1.495270e-01 -8.717400e-01 -Si 4.078790e+00 6.801780e+00 9.532620e+00 3.262020e-01 -6.690890e-01 -8.173890e-01 -Si 6.787850e+00 9.522510e+00 9.538060e+00 2.131800e-01 -7.092740e-01 -3.328830e-01 -Si 1.344210e+00 9.495470e+00 9.489170e+00 2.370040e-01 4.999560e-01 -1.076950e-01 -Si 5.399190e+00 6.795280e-03 -3.308550e-02 2.436470e-01 -1.689300e-01 7.546200e-01 -Si 8.119500e+00 2.693590e+00 -1.906700e-02 9.759270e-01 -2.340620e-01 1.437040e-01 -Si 8.089900e+00 1.371190e-02 2.760920e+00 5.857430e-01 2.991660e-02 -7.840660e-01 -Si 2.066070e-02 -1.055850e-02 2.692010e-02 -1.376550e-01 4.074610e-01 -2.625710e-01 -Si 2.756960e+00 2.690650e+00 2.861210e-02 1.593650e-01 3.897110e-01 2.490910e-01 -Si 5.502660e+00 5.456710e+00 1.308070e-02 -3.797570e-01 1.659810e-01 9.347370e-02 -Si 8.220180e+00 8.164520e+00 1.458020e-02 -5.968670e-01 4.999720e-01 -3.909970e-01 -Si 2.712630e+00 -2.048250e-02 2.715470e+00 1.034540e-01 4.571680e-01 5.603210e-01 -Si 5.395970e+00 2.737240e+00 2.717520e+00 1.750620e-01 -4.444290e-01 8.148360e-02 -Si 8.185900e+00 5.431190e+00 2.627810e+00 4.852330e-02 3.877020e-01 6.664320e-01 -Si 5.462720e+00 -2.853010e-03 5.492730e+00 -9.173390e-01 -2.120520e-01 -6.988700e-01 -Si 8.100660e+00 2.736340e+00 5.396110e+00 -8.431070e-02 -1.315560e-01 8.255910e-02 -Si 8.111070e+00 -2.403180e-02 8.140330e+00 6.038580e-01 4.169910e-01 -1.443360e-01 -Si 2.447320e-02 5.414980e+00 -3.841580e-02 1.353970e-01 4.483830e-01 2.056440e-01 -Si 2.704920e+00 8.160390e+00 -5.832070e-02 2.502180e-01 2.017620e-02 1.069670e+00 -Si -4.689510e-02 2.717680e+00 2.733620e+00 7.707770e-01 -5.542480e-01 2.019150e-03 -Si 2.707960e+00 5.463350e+00 2.738940e+00 5.340590e-02 -2.955170e-01 -1.150430e-01 -Si 5.456460e+00 8.200520e+00 2.731670e+00 -5.180420e-01 -3.074900e-01 6.982330e-02 -Si -2.006360e-02 2.205580e-02 5.433660e+00 -9.593570e-02 -5.088480e-01 -2.078670e-01 -Si 2.660420e+00 2.690500e+00 5.409440e+00 1.702770e-01 -4.351330e-02 8.941130e-01 -Si 5.427450e+00 5.433260e+00 5.427540e+00 -2.685290e-01 -4.264280e-01 -3.744700e-01 -Si 8.179940e+00 8.113940e+00 5.452320e+00 -6.704070e-01 8.442930e-01 -5.564880e-01 -Si 2.705410e+00 1.001230e-02 8.120460e+00 -4.307080e-02 -8.653280e-01 2.121400e-01 -Si 5.399050e+00 2.733430e+00 8.137220e+00 1.956190e-01 -7.089540e-01 1.707910e-01 -Si 8.115950e+00 5.453140e+00 8.179200e+00 2.893290e-01 -4.821300e-01 -8.045680e-01 -Si 3.886700e-02 8.148880e+00 2.719720e+00 -4.417400e-01 2.550890e-01 5.081380e-02 -Si -3.512810e-02 5.395110e+00 5.453680e+00 2.306190e-01 3.912390e-01 -6.794170e-01 -Si 2.750170e+00 8.096130e+00 5.454930e+00 -6.645250e-01 7.460190e-01 -4.888350e-01 -Si -3.559450e-02 2.730490e+00 8.170120e+00 6.170730e-01 -1.031260e-01 -4.407650e-01 -Si 2.724090e+00 5.406700e+00 8.122740e+00 -9.818780e-03 3.101590e-01 7.691140e-01 -Si 5.476350e+00 8.108140e+00 8.147430e+00 -3.745820e-01 3.863130e-01 2.691830e-01 -Si 2.236550e-02 8.161220e+00 8.126850e+00 -2.768530e-02 -2.244270e-01 -3.856520e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967768e+02 stress="-3.928350e+02 -3.873909e+02 -5.666907e+02 -8.937681e+02 3.895469e+02 1.324655e+03" pbc="T T T" -Si 6.765580e+00 1.352400e+00 1.334460e+00 -4.507960e-01 -2.790070e-02 4.087460e-01 -Si 9.548850e+00 4.024080e+00 1.304480e+00 -6.917640e-01 6.265020e-01 -2.155840e-02 -Si 9.453480e+00 1.354490e+00 4.103240e+00 3.131960e-01 3.462750e-01 -4.672210e-01 -Si 1.397680e+00 1.366830e+00 1.380070e+00 -6.195170e-01 -2.611440e-01 2.303110e-01 -Si 4.088580e+00 4.142100e+00 1.388890e+00 -1.687370e-01 -6.758490e-01 -3.202550e-01 -Si 6.838450e+00 6.887680e+00 1.367460e+00 1.895860e-02 -8.231020e-01 -3.877890e-01 -Si 9.504430e+00 9.519790e+00 1.391400e+00 4.206110e-01 3.820170e-01 2.815960e-01 -Si 4.054320e+00 1.356970e+00 4.127690e+00 3.337060e-01 -3.631670e-01 -5.656200e-01 -Si 6.788140e+00 4.113480e+00 3.993730e+00 -8.678160e-02 -8.420000e-02 5.929540e-01 -Si 9.502390e+00 6.813700e+00 4.070600e+00 4.033200e-01 -8.215140e-01 -3.946630e-01 -Si 6.763910e+00 1.363280e+00 6.785170e+00 2.672880e-01 3.264740e-01 3.625640e-01 -Si 9.455070e+00 4.062840e+00 6.780030e+00 7.388550e-02 1.211440e-01 6.244500e-01 -Si 9.519580e+00 1.355100e+00 9.481000e+00 -6.086030e-01 -5.448820e-01 7.188200e-01 -Si 1.379800e+00 6.796520e+00 1.352440e+00 -3.601260e-01 4.332960e-02 -2.609050e-01 -Si 4.057680e+00 9.512840e+00 1.364330e+00 1.054810e-01 -1.433410e-01 -4.052350e-01 -Si 1.359180e+00 4.055560e+00 4.068830e+00 -6.423360e-01 4.153260e-01 3.579290e-02 -Si 4.069330e+00 6.785530e+00 4.069090e+00 3.526950e-01 4.741190e-01 2.374980e-02 -Si 6.790950e+00 9.530390e+00 4.094240e+00 5.772720e-02 -4.949920e-01 6.584210e-01 -Si 1.298200e+00 1.326190e+00 6.793270e+00 5.568910e-01 8.292290e-01 -8.332370e-02 -Si 4.049450e+00 4.055800e+00 6.773360e+00 2.546530e-01 4.049560e-02 -3.916580e-01 -Si 6.792260e+00 6.757310e+00 6.750610e+00 7.780400e-02 1.421510e-01 6.896160e-01 -Si 9.517440e+00 9.505310e+00 6.769200e+00 -3.476910e-01 -1.606960e-01 2.741360e-01 -Si 4.064150e+00 1.327820e+00 9.490870e+00 -7.832750e-02 6.679020e-01 -1.105830e-01 -Si 6.799590e+00 4.021860e+00 9.511900e+00 -4.372560e-01 9.514100e-01 -5.632890e-02 -Si 9.522210e+00 6.824920e+00 9.457060e+00 1.333610e-01 -4.258930e-01 8.188540e-01 -Si 1.358410e+00 9.510750e+00 4.102680e+00 2.557690e-01 -3.068610e-01 1.423890e-01 -Si 1.370880e+00 6.763860e+00 6.771430e+00 -3.963860e-01 -1.045950e-01 3.959990e-01 -Si 4.090940e+00 9.446660e+00 6.803270e+00 -8.420130e-02 7.114240e-01 2.491170e-01 -Si 1.400630e+00 4.032860e+00 9.535930e+00 -2.265380e-01 2.722770e-01 -6.498260e-01 -Si 4.078370e+00 6.794420e+00 9.522350e+00 3.000070e-01 -4.493870e-01 -4.783270e-01 -Si 6.796250e+00 9.525340e+00 9.531020e+00 6.537760e-02 -6.932740e-01 -3.559500e-01 -Si 1.339670e+00 9.493290e+00 9.485540e+00 2.739320e-01 5.370330e-01 -1.227080e-01 -Si 5.394890e+00 -1.725800e-03 -4.504910e-02 3.239370e-01 -7.968550e-02 8.404270e-01 -Si 8.109660e+00 2.702690e+00 -1.382170e-02 9.424220e-01 -4.954800e-01 -4.975230e-03 -Si 8.097840e+00 5.080710e-03 2.756690e+00 4.957210e-01 1.599090e-01 -7.014500e-01 -Si 3.231540e-02 -1.461300e-02 2.688530e-02 -3.789260e-01 4.672820e-01 -2.801720e-01 -Si 2.749490e+00 2.688600e+00 3.546170e-02 3.351150e-01 5.008400e-01 -5.766340e-02 -Si 5.500060e+00 5.451840e+00 2.503770e-02 -4.045250e-01 2.536530e-01 -1.158890e-01 -Si 8.228300e+00 8.191310e+00 1.954120e-02 -7.321910e-01 -2.898130e-02 -5.563230e-01 -Si 2.715640e+00 -1.949570e-02 2.738200e+00 1.332160e-01 3.846680e-01 2.258010e-01 -Si 5.393210e+00 2.721210e+00 2.727810e+00 2.805990e-01 -1.254570e-01 -2.513230e-01 -Si 8.191420e+00 5.436230e+00 2.626980e+00 -7.456930e-03 2.632310e-01 6.376540e-01 -Si 5.447870e+00 9.056260e-03 5.492550e+00 -6.194230e-01 -4.034700e-01 -6.729910e-01 -Si 8.096870e+00 2.737100e+00 5.406870e+00 -6.002150e-02 -4.811930e-02 7.750310e-02 -Si 8.112720e+00 -1.805700e-02 8.135350e+00 6.396450e-01 4.061140e-01 -6.550450e-02 -Si 1.986700e-02 5.416840e+00 -3.198230e-02 1.167880e-01 3.664890e-01 7.168190e-02 -Si 2.693570e+00 8.170480e+00 -5.386760e-02 4.136940e-01 -2.669740e-01 9.012350e-01 -Si -3.304740e-02 2.723130e+00 2.717090e+00 5.204810e-01 -6.738970e-01 1.651610e-01 -Si 2.700230e+00 5.456250e+00 2.743420e+00 1.333500e-01 -1.808320e-01 -2.805670e-01 -Si 5.462380e+00 8.191100e+00 2.725600e+00 -6.222720e-01 -2.464710e-01 1.358210e-01 -Si -1.836860e-02 1.626150e-02 5.426560e+00 -1.797360e-01 -3.663270e-01 -5.141500e-02 -Si 2.678550e+00 2.695220e+00 5.401650e+00 -1.005100e-01 -2.502280e-02 9.638980e-01 -Si 5.420780e+00 5.444760e+00 5.421780e+00 1.928040e-02 -6.282440e-01 -3.831420e-01 -Si 8.169880e+00 8.098930e+00 5.440720e+00 -4.545210e-01 9.989570e-01 -3.309320e-01 -Si 2.707400e+00 1.574140e-02 8.128760e+00 -8.442900e-02 -8.588010e-01 -1.417980e-02 -Si 5.408270e+00 2.726870e+00 8.142180e+00 1.969590e-02 -4.318160e-01 4.892880e-02 -Si 8.122760e+00 5.448940e+00 8.185780e+00 1.834500e-01 -4.844450e-01 -7.161250e-01 -Si 3.112090e-02 8.161700e+00 2.722690e+00 -2.860410e-01 -7.056540e-02 5.417690e-02 -Si -3.698120e-02 5.406530e+00 5.452710e+00 4.084270e-01 1.856230e-01 -5.834030e-01 -Si 2.733080e+00 8.104470e+00 5.467220e+00 -2.571210e-01 4.999080e-01 -7.179050e-01 -Si -2.983800e-02 2.713250e+00 8.173540e+00 4.062620e-01 2.146550e-01 -5.484480e-01 -Si 2.733660e+00 5.409520e+00 8.114510e+00 -1.870770e-01 1.003430e-01 8.357720e-01 -Si 5.468940e+00 8.112220e+00 8.142450e+00 -7.566360e-02 2.266500e-01 3.559600e-01 -Si 1.761770e-02 8.154570e+00 8.127050e+00 1.222760e-02 -1.200460e-01 -4.171760e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969071e+02 stress="-3.963090e+02 -3.714356e+02 -5.569309e+02 -1.050353e+03 1.153763e+03 2.072728e+03" pbc="T T T" -Si 6.754680e+00 1.344740e+00 1.331080e+00 -2.127680e-01 -5.714550e-02 4.443360e-01 -Si 9.521670e+00 4.025810e+00 1.293010e+00 -1.494550e-01 6.435460e-01 2.748680e-01 -Si 9.455030e+00 1.363010e+00 4.109800e+00 3.956360e-01 2.493940e-01 -7.139420e-01 -Si 1.411020e+00 1.359120e+00 1.373070e+00 -6.739070e-01 -2.686550e-01 4.072610e-01 -Si 4.079250e+00 4.136600e+00 1.387860e+00 -3.595050e-02 -7.251490e-01 -1.040340e-01 -Si 6.848420e+00 6.875840e+00 1.359500e+00 -4.358310e-02 -5.169830e-01 -3.009000e-01 -Si 9.511490e+00 9.508770e+00 1.393760e+00 4.398300e-01 7.511540e-01 1.533190e-01 -Si 4.066220e+00 1.359200e+00 4.117920e+00 5.973880e-02 -3.397230e-01 -2.843240e-01 -Si 6.790090e+00 4.113860e+00 3.993800e+00 -1.310070e-01 -9.937040e-02 6.108350e-01 -Si 9.511580e+00 6.801250e+00 4.062780e+00 2.097860e-01 -4.512500e-01 -2.954390e-01 -Si 6.759860e+00 1.363560e+00 6.796540e+00 2.643780e-01 2.341640e-01 1.043520e-01 -Si 9.464410e+00 4.064950e+00 6.795980e+00 9.967240e-02 1.829600e-02 3.230270e-01 -Si 9.513910e+00 1.362150e+00 9.487570e+00 -4.450550e-01 -6.505360e-01 6.795990e-01 -Si 1.372250e+00 6.798240e+00 1.356720e+00 -3.328760e-01 9.733900e-02 -1.464700e-01 -Si 4.055390e+00 9.513470e+00 1.356680e+00 1.111700e-01 -1.197810e-01 -8.040240e-02 -Si 1.360710e+00 4.065300e+00 4.066120e+00 -6.204390e-01 1.986530e-01 1.454910e-01 -Si 4.067900e+00 6.771890e+00 4.063720e+00 1.068940e-01 8.433310e-01 1.329520e-01 -Si 6.792930e+00 9.526080e+00 4.105650e+00 -1.532790e-01 -3.446530e-01 2.997280e-01 -Si 1.291380e+00 1.345190e+00 6.788150e+00 8.721730e-01 3.144820e-01 -1.197600e-01 -Si 4.061110e+00 4.067590e+00 6.756260e+00 2.559520e-01 -1.876760e-01 -2.219290e-03 -Si 6.797650e+00 6.750480e+00 6.761380e+00 -9.906680e-02 2.294910e-01 4.882500e-01 -Si 9.509940e+00 9.505660e+00 6.767710e+00 -3.155390e-01 -2.899480e-01 1.232540e-01 -Si 4.071950e+00 1.339560e+00 9.490090e+00 -2.471330e-01 4.379590e-01 2.073880e-02 -Si 6.789880e+00 4.027720e+00 9.521550e+00 -2.567100e-01 8.496380e-01 -1.453490e-01 -Si 9.524080e+00 6.824270e+00 9.469280e+00 2.174220e-02 -3.069280e-01 6.941230e-01 -Si 1.355480e+00 9.502720e+00 4.108600e+00 1.902770e-01 -9.702270e-02 3.949720e-02 -Si 1.376140e+00 6.763310e+00 6.782370e+00 -5.087500e-01 -6.142740e-02 2.170960e-01 -Si 4.098780e+00 9.450070e+00 6.807410e+00 -4.116300e-01 7.483970e-01 1.392980e-01 -Si 1.385790e+00 4.029280e+00 9.517640e+00 5.331510e-02 3.663240e-01 -2.881990e-01 -Si 4.080480e+00 6.783280e+00 9.508060e+00 2.027930e-01 -1.125380e-01 -1.175970e-02 -Si 6.805200e+00 9.522360e+00 9.520940e+00 -9.263070e-02 -4.812530e-01 -3.451120e-01 -Si 1.337440e+00 9.495630e+00 9.480920e+00 2.572940e-01 4.266550e-01 -6.430250e-02 -Si 5.393340e+00 -1.092400e-02 -4.993200e-02 3.629850e-01 1.971040e-02 7.346730e-01 -Si 8.107730e+00 2.707630e+00 -8.600930e-03 6.489370e-01 -6.178140e-01 -1.286650e-01 -Si 8.109960e+00 -2.198630e-03 2.746550e+00 3.016620e-01 2.595150e-01 -4.634790e-01 -Si 4.076060e-02 -1.471860e-02 2.448340e-02 -5.571210e-01 4.371070e-01 -2.432490e-01 -Si 2.744760e+00 2.690790e+00 4.179880e-02 3.390430e-01 5.271540e-01 -3.881220e-01 -Si 5.493980e+00 5.449100e+00 3.601100e-02 -4.310090e-01 2.648480e-01 -3.090480e-01 -Si 8.230250e+00 8.217830e+00 1.982250e-02 -7.215850e-01 -5.780880e-01 -5.845500e-01 -Si 2.719770e+00 -1.528460e-02 2.762820e+00 1.298350e-01 2.019310e-01 -1.861890e-01 -Si 5.392830e+00 2.704130e+00 2.735990e+00 3.444000e-01 2.274260e-01 -5.186920e-01 -Si 8.196830e+00 5.443470e+00 2.631580e+00 -1.221670e-01 5.828380e-02 5.333150e-01 -Si 5.427800e+00 1.756570e-02 5.486700e+00 -1.692020e-01 -5.033900e-01 -5.032680e-01 -Si 8.092620e+00 2.737470e+00 5.418330e+00 2.533590e-02 5.807200e-02 9.687480e-02 -Si 8.119760e+00 -8.666500e-03 8.129850e+00 5.453550e-01 2.949030e-01 6.308790e-02 -Si 1.624550e-02 5.421780e+00 -2.493620e-02 7.271500e-02 1.882790e-01 -6.592930e-02 -Si 2.685730e+00 8.178300e+00 -4.182060e-02 5.238730e-01 -5.380900e-01 5.288200e-01 -Si -1.482100e-02 2.722930e+00 2.701920e+00 1.429020e-01 -5.965500e-01 2.568090e-01 -Si 2.693620e+00 5.447620e+00 2.745510e+00 1.878140e-01 -3.007730e-02 -4.183800e-01 -Si 5.463060e+00 8.179580e+00 2.720660e+00 -5.685280e-01 -1.624230e-01 1.344740e-01 -Si -1.818260e-02 7.380460e-03 5.419040e+00 -2.150540e-01 -1.408700e-01 1.384900e-01 -Si 2.695870e+00 2.699770e+00 5.401950e+00 -3.028900e-01 4.726900e-02 7.807290e-01 -Si 5.414280e+00 5.450990e+00 5.412810e+00 3.224650e-01 -6.633540e-01 -2.960860e-01 -Si 8.156010e+00 8.092310e+00 5.426350e+00 -1.164890e-01 8.904590e-01 -2.043700e-02 -Si 2.708680e+00 1.427800e-02 8.136950e+00 -1.059920e-01 -5.973530e-01 -2.318600e-01 -Si 5.417670e+00 2.716710e+00 8.147550e+00 -1.473520e-01 -1.051410e-02 -8.882720e-02 -Si 8.131150e+00 5.440650e+00 8.186330e+00 7.795760e-02 -3.740540e-01 -4.530810e-01 -Si 2.096530e-02 8.173910e+00 2.726120e+00 -6.473580e-02 -4.124350e-01 5.037110e-02 -Si -3.539800e-02 5.419510e+00 5.446840e+00 4.868290e-01 -6.241200e-02 -3.273030e-01 -Si 2.713820e+00 8.117030e+00 5.473500e+00 2.151170e-01 1.627150e-01 -7.463050e-01 -Si -2.067000e-02 2.697800e+00 8.172360e+00 8.750370e-02 4.571740e-01 -5.069960e-01 -Si 2.741660e+00 5.413190e+00 8.113310e+00 -3.109830e-01 -1.371920e-01 7.077110e-01 -Si 5.460850e+00 8.118220e+00 8.140470e+00 1.937880e-01 3.121250e-02 3.588390e-01 -Si 1.294710e-02 8.146910e+00 8.123780e+00 1.371820e-02 -2.259530e-04 -2.995420e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969462e+02 stress="-4.035345e+02 -3.657628e+02 -5.198841e+02 -8.889880e+02 1.442174e+03 2.267777e+03" pbc="T T T" -Si 6.742020e+00 1.336620e+00 1.331450e+00 1.236830e-01 -5.195230e-02 4.014560e-01 -Si 9.493250e+00 4.032970e+00 1.283900e+00 4.452150e-01 5.225950e-01 5.740950e-01 -Si 9.459920e+00 1.373630e+00 4.110320e+00 3.961810e-01 9.831840e-02 -8.185850e-01 -Si 1.418670e+00 1.349150e+00 1.369480e+00 -5.869510e-01 -2.078270e-01 4.462520e-01 -Si 4.069650e+00 4.124980e+00 1.385910e+00 1.380710e-01 -6.415570e-01 8.564370e-02 -Si 6.857970e+00 6.859600e+00 1.349020e+00 -1.641340e-01 -1.598030e-01 -1.345880e-01 -Si 9.522250e+00 9.504060e+00 1.397380e+00 3.510170e-01 9.363610e-01 -6.632420e-02 -Si 4.078630e+00 1.358580e+00 4.105740e+00 -2.238570e-01 -2.093540e-01 2.737060e-02 -Si 6.790950e+00 4.113370e+00 3.999040e+00 -1.258490e-01 -1.420970e-01 5.153040e-01 -Si 9.522530e+00 6.785000e+00 4.052500e+00 -3.919950e-02 2.346180e-02 -1.055910e-01 -Si 6.758040e+00 1.365800e+00 6.808780e+00 2.093440e-01 7.053830e-02 -1.968420e-01 -Si 9.474600e+00 4.067220e+00 6.814610e+00 1.358590e-01 -6.720240e-02 -1.122380e-01 -Si 9.504520e+00 1.363720e+00 9.499850e+00 -1.505090e-01 -6.082180e-01 4.547760e-01 -Si 1.361890e+00 6.800770e+00 1.359760e+00 -2.373990e-01 1.116210e-01 -6.924090e-03 -Si 4.054040e+00 9.513090e+00 1.348370e+00 1.041510e-01 -7.666800e-02 2.827890e-01 -Si 1.357030e+00 4.076690e+00 4.064630e+00 -4.462990e-01 -8.810020e-02 2.186210e-01 -Si 4.067390e+00 6.765350e+00 4.059470e+00 -1.479600e-01 1.000070e+00 2.099360e-01 -Si 6.793600e+00 9.518860e+00 4.119530e+00 -3.360920e-01 -1.195990e-01 -1.946960e-01 -Si 1.291920e+00 1.366830e+00 6.782040e+00 1.011180e+00 -2.920610e-01 -1.075940e-01 -Si 4.074920e+00 4.077800e+00 6.739180e+00 1.893980e-01 -3.678790e-01 4.272730e-01 -Si 6.802200e+00 6.745610e+00 6.776270e+00 -2.503360e-01 2.885250e-01 1.722220e-01 -Si 9.499770e+00 9.503570e+00 6.767270e+00 -2.222110e-01 -3.409600e-01 -3.560900e-02 -Si 4.077670e+00 1.354980e+00 9.489490e+00 -3.609510e-01 8.832200e-02 1.487420e-01 -Si 6.778010e+00 4.040760e+00 9.529960e+00 -1.988150e-02 5.732930e-01 -2.214710e-01 -Si 9.526120e+00 6.820990e+00 9.487330e+00 -1.099570e-01 -1.731670e-01 3.940870e-01 -Si 1.354150e+00 9.493870e+00 4.114820e+00 8.412720e-02 1.369730e-01 -1.057500e-01 -Si 1.377120e+00 6.762250e+00 6.795120e+00 -4.906750e-01 3.136690e-03 -3.488390e-02 -Si 4.103140e+00 9.459790e+00 6.812720e+00 -6.627840e-01 6.171450e-01 -2.383060e-02 -Si 1.371370e+00 4.028810e+00 9.496920e+00 2.942560e-01 4.138890e-01 1.376160e-01 -Si 4.084300e+00 6.771190e+00 9.493670e+00 5.345930e-02 2.523300e-01 4.586230e-01 -Si 6.813380e+00 9.515330e+00 9.507940e+00 -2.246070e-01 -1.448180e-01 -2.839760e-01 -Si 1.337400e+00 9.501540e+00 9.475770e+00 1.988820e-01 2.017890e-01 4.412630e-02 -Si 5.394870e+00 -1.995770e-02 -4.860620e-02 3.449350e-01 1.126590e-01 4.878710e-01 -Si 8.111250e+00 2.707370e+00 -4.438310e-03 1.935020e-01 -5.814180e-01 -1.874150e-01 -Si 8.124620e+00 -7.280910e-03 2.732510e+00 3.939580e-02 3.145270e-01 -1.164740e-01 -Si 4.450690e-02 -1.112420e-02 2.002790e-02 -6.154840e-01 3.312900e-01 -1.571090e-01 -Si 2.742840e+00 2.697430e+00 4.485560e-02 1.840330e-01 4.529560e-01 -6.446780e-01 -Si 5.484210e+00 5.448570e+00 4.438280e-02 -4.382140e-01 2.025510e-01 -4.291930e-01 -Si 8.226090e+00 8.239480e+00 1.518530e-02 -5.749200e-01 -1.009540e+00 -4.709420e-01 -Si 2.724990e+00 -9.386760e-03 2.785840e+00 8.463630e-02 -4.677290e-02 -5.906460e-01 -Si 5.395360e+00 2.688960e+00 2.739810e+00 3.554060e-01 5.344100e-01 -6.522960e-01 -Si 8.201170e+00 5.451180e+00 2.640710e+00 -2.789250e-01 -1.857630e-01 3.770580e-01 -Si 5.406320e+00 2.182180e-02 5.476600e+00 3.324790e-01 -5.052430e-01 -2.314400e-01 -Si 8.088620e+00 2.738320e+00 5.430600e+00 1.662370e-01 1.479750e-01 9.809740e-02 -Si 8.131410e+00 3.196260e-03 8.124900e+00 3.386920e-01 9.952580e-02 2.004660e-01 -Si 1.325030e-02 5.428310e+00 -1.843220e-02 3.059890e-02 -3.369540e-02 -1.699570e-01 -Si 2.682330e+00 8.181560e+00 -2.530310e-02 5.544050e-01 -7.174600e-01 5.699810e-02 -Si 4.603990e-03 2.717740e+00 2.688920e+00 -2.746390e-01 -3.392460e-01 2.807030e-01 -Si 2.688600e+00 5.438750e+00 2.744060e+00 2.057310e-01 1.338360e-01 -4.834470e-01 -Si 5.458960e+00 8.166680e+00 2.716830e+00 -3.846480e-01 -5.128120e-02 7.760900e-02 -Si -1.980270e-02 -2.689320e-03 5.412700e+00 -1.933320e-01 1.143710e-01 3.142100e-01 -Si 2.710650e+00 2.704740e+00 5.408820e+00 -4.083220e-01 1.447710e-01 4.093680e-01 -Si 5.410510e+00 5.451640e+00 5.401340e+00 5.573860e-01 -5.260170e-01 -1.274830e-01 -Si 8.141150e+00 8.093190e+00 5.411800e+00 2.474670e-01 5.766960e-01 2.946160e-01 -Si 2.709060e+00 7.805530e-03 8.143190e+00 -1.074010e-01 -1.671320e-01 -3.834830e-01 -Si 5.425830e+00 2.706480e+00 8.152170e+00 -2.724600e-01 4.395180e-01 -1.971650e-01 -Si 8.140210e+00 5.429220e+00 8.183070e+00 -1.280740e-02 -1.603110e-01 -9.026930e-02 -Si 1.026610e-02 8.182630e+00 2.729970e+00 1.735070e-01 -6.682130e-01 3.623970e-02 -Si -2.972560e-02 5.431950e+00 5.438220e+00 4.374810e-01 -3.064630e-01 1.332130e-02 -Si 2.696370e+00 8.130990e+00 5.473500e+00 6.330460e-01 -1.754810e-01 -5.838580e-01 -Si -1.075460e-02 2.686190e+00 8.166920e+00 -2.375060e-01 5.740930e-01 -3.285120e-01 -Si 2.747060e+00 5.415720e+00 8.118080e+00 -3.508440e-01 -3.297630e-01 4.334300e-01 -Si 5.454350e+00 8.124500e+00 8.141510e+00 3.568610e-01 -1.431960e-01 2.805150e-01 -Si 8.367790e-03 8.139240e+00 8.118020e+00 -2.146560e-02 1.207060e-01 -6.616620e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968482e+02 stress="-4.331753e+02 -4.087037e+02 -5.331734e+02 -4.529488e+02 1.173849e+03 1.802208e+03" pbc="T T T" -Si 6.730430e+00 1.328070e+00 1.335220e+00 4.716360e-01 -1.088250e-02 2.878660e-01 -Si 9.468600e+00 4.044530e+00 1.279660e+00 9.607780e-01 2.804940e-01 7.878980e-01 -Si 9.468140e+00 1.385080e+00 4.103940e+00 3.002770e-01 -6.911460e-02 -7.447110e-01 -Si 1.421350e+00 1.337450e+00 1.369620e+00 -4.089510e-01 -6.982620e-02 3.433340e-01 -Si 4.061230e+00 4.107930e+00 1.384630e+00 3.055100e-01 -4.293690e-01 1.827080e-01 -Si 6.866070e+00 6.841960e+00 1.337410e+00 -3.312510e-01 1.692330e-01 7.235870e-02 -Si 9.535950e+00 9.507230e+00 1.400400e+00 1.555120e-01 8.815080e-01 -3.093350e-01 -Si 4.089160e+00 1.356220e+00 4.093750e+00 -4.484870e-01 -1.092910e-02 2.960310e-01 -Si 6.790770e+00 4.111650e+00 4.008640e+00 -6.880140e-02 -2.026040e-01 3.307940e-01 -Si 9.533140e+00 6.768930e+00 4.041350e+00 -2.908940e-01 4.694880e-01 1.504480e-01 -Si 6.758000e+00 1.368630e+00 6.819350e+00 1.298360e-01 -1.068290e-01 -4.633520e-01 -Si 9.485940e+00 4.068950e+00 6.832260e+00 1.449630e-01 -1.057410e-01 -5.665550e-01 -Si 9.493870e+00 1.360160e+00 9.515940e+00 1.899350e-01 -4.268370e-01 1.056830e-01 -Si 1.349530e+00 6.804210e+00 1.362710e+00 -8.263850e-02 6.672200e-02 9.177090e-02 -Si 4.053590e+00 9.512040e+00 1.342450e+00 9.628530e-02 -4.672500e-02 5.797230e-01 -Si 1.349580e+00 4.087330e+00 4.064960e+00 -1.696560e-01 -3.735700e-01 2.246650e-01 -Si 4.065660e+00 6.767220e+00 4.056980e+00 -3.245660e-01 9.118250e-01 2.294370e-01 -Si 6.791460e+00 9.510610e+00 4.131740e+00 -4.241010e-01 1.083000e-01 -6.995430e-01 -Si 1.301000e+00 1.386010e+00 6.775040e+00 9.358310e-01 -8.224670e-01 -5.154950e-02 -Si 4.090300e+00 4.084920e+00 6.725720e+00 5.377750e-02 -4.562480e-01 7.852540e-01 -Si 6.804670e+00 6.743170e+00 6.792610e+00 -3.217440e-01 2.942530e-01 -1.846030e-01 -Si 9.487730e+00 9.498620e+00 6.766560e+00 -7.233190e-02 -2.979060e-01 -1.449330e-01 -Si 4.080340e+00 1.371140e+00 9.490130e+00 -3.944860e-01 -2.855520e-01 2.231930e-01 -Si 6.765970e+00 4.058630e+00 9.536490e+00 2.118670e-01 1.833180e-01 -2.746330e-01 -Si 9.527230e+00 6.816210e+00 9.508680e+00 -2.218490e-01 -5.934050e-02 -1.828760e-02 -Si 1.353550e+00 9.486170e+00 4.120140e+00 -1.987590e-02 3.317230e-01 -2.482170e-01 -Si 1.373980e+00 6.761220e+00 6.807570e+00 -3.477560e-01 7.161850e-02 -2.931030e-01 -Si 4.101920e+00 9.474710e+00 6.817820e+00 -7.645120e-01 3.437740e-01 -1.861070e-01 -Si 1.359420e+00 4.031860e+00 9.477360e+00 4.398640e-01 4.056120e-01 5.339220e-01 -Si 4.088560e+00 6.761220e+00 9.483130e+00 -1.120590e-01 5.477400e-01 8.073200e-01 -Si 6.819660e+00 9.507080e+00 9.492540e+00 -3.028800e-01 2.110280e-01 -1.630660e-01 -Si 1.339050e+00 9.509160e+00 9.471020e+00 1.200310e-01 -7.687960e-02 1.701160e-01 -Si 5.399320e+00 -2.803740e-02 -4.313310e-02 2.655730e-01 1.868070e-01 1.811250e-01 -Si 8.116420e+00 2.702230e+00 -1.827180e-03 -2.827970e-01 -4.082750e-01 -1.656330e-01 -Si 8.139620e+00 -9.699960e-03 2.717500e+00 -2.353760e-01 3.163420e-01 2.671140e-01 -Si 4.307350e-02 -4.718790e-03 1.424220e-02 -5.260090e-01 1.773800e-01 -4.454660e-02 -Si 2.742430e+00 2.707900e+00 4.248560e-02 -6.664580e-02 2.789660e-01 -7.481660e-01 -Si 5.470720e+00 5.449750e+00 4.914360e-02 -4.002330e-01 8.771090e-02 -4.451690e-01 -Si 8.217060e+00 8.252610e+00 6.583330e-03 -3.351440e-01 -1.220030e+00 -2.458200e-01 -Si 2.730900e+00 -3.891020e-03 2.803860e+00 1.103470e-03 -2.958760e-01 -9.050810e-01 -Si 5.400920e+00 2.678300e+00 2.738140e+00 3.152460e-01 7.256020e-01 -6.201920e-01 -Si 8.203110e+00 5.457320e+00 2.653080e+00 -4.378990e-01 -4.086370e-01 2.044620e-01 -Si 5.387650e+00 2.180170e-02 5.464530e+00 7.655060e-01 -4.190360e-01 7.177760e-02 -Si 8.086070e+00 2.740410e+00 5.443670e+00 3.384700e-01 1.830170e-01 4.269080e-02 -Si 8.145920e+00 1.588270e-02 8.121640e+00 6.342000e-02 -1.390700e-01 2.961890e-01 -Si 1.053310e-02 5.434560e+00 -1.334190e-02 8.963630e-03 -2.357840e-01 -2.102610e-01 -Si 2.683630e+00 8.178770e+00 -8.275630e-03 4.891210e-01 -7.457100e-01 -3.864850e-01 -Si 2.171320e-02 2.709710e+00 2.678290e+00 -6.320570e-01 2.298740e-02 2.593120e-01 -Si 2.685320e+00 5.431010e+00 2.738540e+00 1.866240e-01 2.781700e-01 -4.446550e-01 -Si 5.451610e+00 8.153360e+00 2.713650e+00 -1.312310e-01 7.760830e-02 -6.960390e-03 -Si -2.304560e-02 -1.179460e-02 5.409010e+00 -1.192890e-01 3.452700e-01 4.269790e-01 -Si 2.722000e+00 2.710940e+00 5.419150e+00 -4.161920e-01 2.237860e-01 -3.746080e-02 -Si 5.411430e+00 5.447860e+00 5.388820e+00 6.580930e-01 -2.595930e-01 8.988820e-02 -Si 8.128370e+00 8.098950e+00 5.399730e+00 5.330310e-01 1.654270e-01 5.302950e-01 -Si 2.708530e+00 -7.574080e-05 8.146220e+00 -8.667980e-02 3.004900e-01 -4.264260e-01 -Si 5.431710e+00 2.699960e+00 8.155150e+00 -3.302210e-01 7.879160e-01 -2.392290e-01 -Si 8.149190e+00 5.416460e+00 8.179020e+00 -8.240820e-02 1.187260e-01 2.663970e-01 -Si 1.028730e-03 8.185740e+00 2.734130e+00 3.723220e-01 -7.559610e-01 6.084700e-03 -Si -2.038020e-02 5.441810e+00 5.429700e+00 2.709480e-01 -4.945060e-01 3.379150e-01 -Si 2.684240e+00 8.143500e+00 5.468580e+00 8.882600e-01 -4.293430e-01 -2.910150e-01 -Si -2.812750e-03 2.679400e+00 8.158720e+00 -4.704670e-01 5.457000e-01 -6.702730e-02 -Si 2.749500e+00 5.415480e+00 8.126530e+00 -3.039360e-01 -4.154830e-01 9.458780e-02 -Si 5.450800e+00 8.129610e+00 8.144920e+00 3.690190e-01 -2.449950e-01 1.396590e-01 -Si 3.588430e-03 8.132600e+00 8.111720e+00 -7.837930e-02 2.245790e-01 2.151240e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966986e+02 stress="-4.321360e+02 -4.474189e+02 -5.639490e+02 1.358319e+02 5.119302e+02 7.292495e+02" pbc="T T T" -Si 6.722840e+00 1.319450e+00 1.341430e+00 7.416570e-01 5.595230e-02 1.304410e-01 -Si 9.452060e+00 4.058450e+00 1.282080e+00 1.271510e+00 -2.684190e-02 8.454110e-01 -Si 9.478890e+00 1.395960e+00 4.091290e+00 1.234870e-01 -2.153860e-01 -5.002850e-01 -Si 1.420530e+00 1.325190e+00 1.372630e+00 -2.106750e-01 1.348810e-01 1.327790e-01 -Si 4.055390e+00 4.087270e+00 1.384840e+00 4.121950e-01 -1.195380e-01 1.555690e-01 -Si 6.871320e+00 6.825700e+00 1.326420e+00 -5.143420e-01 3.985620e-01 2.733570e-01 -Si 9.550930e+00 9.517790e+00 1.400810e+00 -1.195490e-01 5.942230e-01 -4.999170e-01 -Si 4.095910e+00 1.353770e+00 4.084240e+00 -5.606240e-01 1.985570e-01 4.639630e-01 -Si 6.790020e+00 4.108180e+00 4.021040e+00 2.497160e-02 -2.618690e-01 1.058830e-01 -Si 9.541290e+00 6.756780e+00 4.031520e+00 -4.912220e-01 7.673290e-01 4.300970e-01 -Si 6.759080e+00 1.370580e+00 6.826020e+00 5.958540e-02 -2.345870e-01 -6.256560e-01 -Si 9.498490e+00 4.069820e+00 6.845120e+00 1.009240e-01 -8.782350e-02 -9.101200e-01 -Si 9.484810e+00 1.353010e+00 9.532920e+00 4.768740e-01 -1.479160e-01 -2.758710e-01 -Si 1.336490e+00 6.808180e+00 1.366380e+00 1.087710e-01 -3.620200e-02 9.964150e-02 -Si 4.053970e+00 9.510560e+00 1.341390e+00 9.945020e-02 -5.427260e-02 7.193410e-01 -Si 1.340700e+00 4.094820e+00 4.067180e+00 1.340630e-01 -5.809860e-01 1.530050e-01 -Si 4.061240e+00 6.776760e+00 4.056420e+00 -3.602280e-01 6.083550e-01 1.822680e-01 -Si 6.785770e+00 9.503240e+00 4.138020e+00 -3.827150e-01 2.708770e-01 -1.085120e+00 -Si 1.317970e+00 1.398290e+00 6.767610e+00 6.608180e-01 -1.136180e+00 3.236770e-02 -Si 4.106110e+00 4.088200e+00 6.718880e+00 -1.289080e-01 -4.304110e-01 9.770980e-01 -Si 6.804440e+00 6.743220e+00 6.807400e+00 -2.845140e-01 2.416460e-01 -4.944030e-01 -Si 9.475100e+00 9.491170e+00 6.764680e+00 1.138510e-01 -1.707410e-01 -1.656330e-01 -Si 4.079690e+00 1.384900e+00 9.492620e+00 -3.413630e-01 -5.866800e-01 2.173690e-01 -Si 6.755700e+00 4.078070e+00 9.540680e+00 3.845120e-01 -2.259570e-01 -2.890450e-01 -Si 9.526480e+00 6.810890e+00 9.529870e+00 -2.771580e-01 1.630830e-02 -4.453400e-01 -Si 1.352810e+00 9.481260e+00 4.123360e+00 -8.711180e-02 4.407820e-01 -3.432410e-01 -Si 1.367910e+00 6.760800e+00 6.817550e+00 -1.178400e-01 1.250230e-01 -4.899340e-01 -Si 4.094260e+00 9.492520e+00 6.821350e+00 -6.777550e-01 -1.001720e-02 -2.981120e-01 -Si 1.351150e+00 4.038340e+00 9.462300e+00 4.601900e-01 3.412980e-01 8.122120e-01 -Si 4.091870e+00 6.755850e+00 9.479380e+00 -2.529770e-01 6.953670e-01 9.417260e-01 -Si 6.823390e+00 9.500570e+00 9.475780e+00 -3.170720e-01 4.834530e-01 1.402200e-02 -Si 1.341730e+00 9.516120e+00 9.467720e+00 4.430350e-02 -3.338360e-01 2.817230e-01 -Si 5.406020e+00 -3.453010e-02 -3.608260e-02 1.367400e-01 2.365890e-01 -9.562140e-02 -Si 8.119250e+00 2.693630e+00 -5.897910e-04 -6.305740e-01 -1.482060e-01 -7.608190e-02 -Si 8.152620e+00 -9.438810e-03 2.704740e+00 -4.609990e-01 2.669370e-01 5.999680e-01 -Si 3.721890e-02 3.199660e-03 8.070050e-03 -3.024720e-01 8.652940e-03 6.284290e-02 -Si 2.741440e+00 2.720700e+00 3.382590e-02 -3.210380e-01 2.481930e-02 -6.625560e-01 -Si 5.453830e+00 5.451670e+00 5.015190e-02 -2.963620e-01 -4.763870e-02 -3.628390e-01 -Si 8.205180e+00 8.255450e+00 -4.091670e-03 -6.417440e-02 -1.174130e+00 3.246780e-02 -Si 2.736810e+00 -8.871930e-04 2.814210e+00 -1.055190e-01 -4.762950e-01 -1.069250e+00 -Si 5.409150e+00 2.673760e+00 2.731260e+00 2.341060e-01 7.568350e-01 -4.329970e-01 -Si 8.201320e+00 5.460000e+00 2.667210e+00 -5.453470e-01 -5.468150e-01 4.704470e-02 -Si 5.375420e+00 1.822610e-02 5.453040e+00 1.028470e+00 -2.720880e-01 3.279890e-01 -Si 8.086420e+00 2.744010e+00 5.457050e+00 5.029140e-01 1.374020e-01 -8.765570e-02 -Si 8.160970e+00 2.738230e-02 8.120860e+00 -2.187970e-01 -3.672190e-01 3.100320e-01 -Si 7.908510e-03 5.438840e+00 -1.000520e-02 8.692120e-03 -3.600730e-01 -1.779170e-01 -Si 2.689060e+00 8.169700e+00 5.537680e-03 3.292280e-01 -5.985450e-01 -6.838300e-01 -Si 3.350070e-02 2.701870e+00 2.669880e+00 -8.407510e-01 3.769170e-01 2.281740e-01 -Si 2.683620e+00 5.425620e+00 2.729270e+00 1.409200e-01 3.685900e-01 -2.958190e-01 -Si 5.443120e+00 8.140700e+00 2.710410e+00 1.154980e-01 2.047140e-01 -8.424680e-02 -Si -2.728910e-02 -1.798170e-02 5.408920e+00 -1.198170e-02 5.101990e-01 4.414200e-01 -Si 2.729830e+00 2.719020e+00 5.429200e+00 -3.486440e-01 2.427530e-01 -4.314960e-01 -Si 5.417880e+00 5.441890e+00 5.377080e+00 5.893100e-01 5.680180e-02 3.130600e-01 -Si 8.120050e+00 8.106160e+00 5.392110e+00 6.612530e-01 -2.181440e-01 6.314100e-01 -Si 2.707280e+00 -5.447290e-03 8.145680e+00 -4.488270e-02 6.694320e-01 -3.472950e-01 -Si 5.434800e+00 2.700050e+00 8.156130e+00 -3.108270e-01 9.285780e-01 -2.018290e-01 -Si 8.157470e+00 5.404730e+00 8.177180e+00 -1.313200e-01 4.002580e-01 5.058590e-01 -Si -5.073900e-03 8.182490e+00 2.738320e+00 4.832900e-01 -6.467440e-01 -4.609280e-02 -Si -8.758020e-03 5.447490e+00 5.424010e+00 3.472140e-02 -5.820250e-01 5.545260e-01 -Si 2.679580e+00 8.152430e+00 5.461190e+00 9.162970e-01 -5.440720e-01 4.239400e-02 -Si 1.202860e-03 2.677210e+00 8.149950e+00 -5.444250e-01 3.940160e-01 1.983040e-01 -Si 2.749380e+00 5.411780e+00 8.135820e+00 -1.952750e-01 -3.606090e-01 -2.153390e-01 -Si 5.450320e+00 8.132680e+00 8.149500e+00 2.317180e-01 -2.471040e-01 -3.371060e-02 -Si -1.862540e-03 8.127860e+00 8.107250e+00 -1.328770e-01 2.928450e-01 4.634880e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966250e+02 stress="-3.213259e+02 -3.966742e+02 -5.107306e+02 7.034706e+02 -2.714806e+02 -6.383045e+02" pbc="T T T" -Si 6.721510e+00 1.311320e+00 1.348760e+00 8.648500e-01 1.323670e-01 -3.136830e-02 -Si 9.446220e+00 4.072150e+00 1.291620e+00 1.294760e+00 -3.295750e-01 7.180570e-01 -Si 9.490660e+00 1.405020e+00 4.074430e+00 -9.321890e-02 -3.139230e-01 -1.355550e-01 -Si 1.417860e+00 1.314120e+00 1.376750e+00 -5.777310e-02 3.728530e-01 -1.232770e-01 -Si 4.053020e+00 4.065610e+00 1.386290e+00 4.151720e-01 2.327870e-01 1.901010e-02 -Si 6.872170e+00 6.812770e+00 1.317740e+00 -6.705510e-01 4.832920e-01 4.284340e-01 -Si 9.564860e+00 9.533350e+00 1.397010e+00 -4.236560e-01 1.439570e-01 -5.749050e-01 -Si 4.097950e+00 1.352990e+00 4.078620e+00 -5.349840e-01 3.563890e-01 5.005520e-01 -Si 6.789500e+00 4.102490e+00 4.034380e+00 1.276840e-01 -2.962290e-01 -1.008230e-01 -Si 9.545280e+00 6.751070e+00 4.025350e+00 -5.984470e-01 8.460000e-01 6.752210e-01 -Si 6.760710e+00 1.370580e+00 6.827420e+00 2.848650e-02 -2.638040e-01 -6.420030e-01 -Si 9.511860e+00 4.069960e+00 6.850330e+00 -5.786430e-03 -2.490040e-02 -1.038110e+00 -Si 9.479740e+00 1.344610e+00 9.547570e+00 6.259450e-01 1.615210e-01 -5.981870e-01 -Si 1.324390e+00 6.811810e+00 1.370830e+00 3.048540e-01 -1.756520e-01 2.782340e-03 -Si 4.055220e+00 9.508580e+00 1.346350e+00 1.179460e-01 -1.051160e-01 6.486710e-01 -Si 1.332930e+00 4.097410e+00 4.070660e+00 3.856890e-01 -6.513530e-01 1.585240e-02 -Si 4.053840e+00 6.791440e+00 4.057380e+00 -2.382440e-01 1.711460e-01 8.499770e-02 -Si 6.776880e+00 9.498130e+00 4.135150e+00 -2.164890e-01 3.218860e-01 -1.244990e+00 -Si 1.340520e+00 1.401020e+00 6.760470e+00 2.459480e-01 -1.155060e+00 1.248350e-01 -Si 4.120810e+00 4.087860e+00 6.720270e+00 -3.205850e-01 -2.961590e-01 9.512720e-01 -Si 6.801850e+00 6.745320e+00 6.818030e+00 -1.469160e-01 1.481940e-01 -6.800570e-01 -Si 9.463450e+00 9.482290e+00 6.761440e+00 3.055140e-01 1.092990e-02 -9.105190e-02 -Si 4.076160e+00 1.393730e+00 9.496920e+00 -2.157870e-01 -7.406620e-01 1.325770e-01 -Si 6.748670e+00 4.095630e+00 9.542430e+00 4.654610e-01 -5.568540e-01 -2.532140e-01 -Si 9.523400e+00 6.805690e+00 9.547300e+00 -2.563400e-01 5.304720e-02 -7.827850e-01 -Si 1.351350e+00 9.480060e+00 4.123690e+00 -9.946110e-02 4.457450e-01 -3.599830e-01 -Si 1.360850e+00 6.761430e+00 6.823400e+00 1.359190e-01 1.508190e-01 -5.775320e-01 -Si 4.080910e+00 9.510250e+00 6.822390e+00 -4.108600e-01 -3.618800e-01 -3.316960e-01 -Si 1.346750e+00 4.047730e+00 9.454080e+00 3.637330e-01 2.276360e-01 9.129320e-01 -Si 4.093060e+00 6.756310e+00 9.483530e+00 -3.391760e-01 6.599920e-01 8.283420e-01 -Si 6.824440e+00 9.498110e+00 9.459170e+00 -2.764610e-01 6.004060e-01 2.288860e-01 -Si 1.344810e+00 9.520290e+00 9.466810e+00 -9.375210e-03 -4.976260e-01 3.509000e-01 -Si 5.413870e+00 -3.900900e-02 -2.977860e-02 -1.559560e-02 2.607460e-01 -2.688670e-01 -Si 8.116850e+00 2.683790e+00 1.853200e-05 -7.357410e-01 1.431770e-01 4.749720e-02 -Si 8.161740e+00 -6.912230e-03 2.697040e+00 -5.847170e-01 1.795020e-01 7.980210e-01 -Si 2.882430e-02 1.120410e-02 2.414070e-03 1.399940e-03 -1.440380e-01 1.377750e-01 -Si 2.737760e+00 2.733690e+00 1.959870e-02 -4.884360e-01 -2.678720e-01 -4.061300e-01 -Si 5.434450e+00 5.453190e+00 4.808760e-02 -1.194310e-01 -1.696150e-01 -2.197800e-01 -Si 8.192720e+00 8.248360e+00 -1.450100e-02 1.737730e-01 -9.065410e-01 2.925140e-01 -Si 2.741820e+00 -1.885980e-03 2.815500e+00 -2.117700e-01 -5.339760e-01 -1.057720e+00 -Si 5.419370e+00 2.675600e+00 2.720740e+00 1.270240e-01 6.213890e-01 -1.405820e-01 -Si 8.194920e+00 5.458080e+00 2.681770e+00 -5.543650e-01 -5.577280e-01 -8.073270e-02 -Si 5.371870e+00 1.232910e-02 5.444300e+00 1.066770e+00 -1.033810e-01 4.730300e-01 -Si 8.091060e+00 2.748730e+00 5.469640e+00 6.145840e-01 9.235550e-03 -2.824340e-01 -Si 8.174180e+00 3.577160e-02 8.122680e+00 -4.472010e-01 -5.346730e-01 2.305140e-01 -Si 5.365010e-03 5.440110e+00 -8.154820e-03 1.737020e-02 -3.718620e-01 -8.779190e-02 -Si 2.697270e+00 8.155600e+00 1.363590e-02 1.006760e-01 -2.975470e-01 -7.618710e-01 -Si 3.821190e-02 2.697190e+00 2.663450e+00 -8.483920e-01 6.120870e-01 2.214830e-01 -Si 2.683130e+00 5.423340e+00 2.717520e+00 8.706200e-02 3.802660e-01 -6.247340e-02 -Si 5.435570e+00 8.129790e+00 2.706470e+00 2.869440e-01 3.084380e-01 -1.228100e-01 -Si -3.163210e-02 -1.985360e-02 5.412550e+00 1.000700e-01 5.818100e-01 3.477120e-01 -Si 2.734690e+00 2.729130e+00 5.435660e+00 -2.384670e-01 1.775360e-01 -6.643870e-01 -Si 5.429270e+00 5.436380e+00 5.367990e+00 3.573820e-01 3.323890e-01 4.969630e-01 -Si 8.117270e+00 8.111590e+00 5.389810e+00 6.009170e-01 -4.636770e-01 5.860020e-01 -Si 2.705650e+00 -5.216460e-03 8.142220e+00 9.485570e-03 8.335880e-01 -1.673920e-01 -Si 5.435270e+00 2.707930e+00 8.155420e+00 -2.244450e-01 8.125630e-01 -1.004220e-01 -Si 8.164630e+00 5.396380e+00 8.179550e+00 -1.653710e-01 6.123800e-01 5.482910e-01 -Si -7.108740e-03 8.173810e+00 2.742100e+00 4.785380e-01 -3.729580e-01 -1.207690e-01 -Si 3.160940e-03 5.448250e+00 5.422970e+00 -2.037900e-01 -5.478280e-01 6.060730e-01 -Si 2.682620e+00 8.156790e+00 5.454130e+00 7.165190e-01 -5.084410e-01 3.214230e-01 -Si 6.724260e-04 2.678360e+00 8.142830e+00 -4.376540e-01 1.780650e-01 3.897420e-01 -Si 2.747600e+00 5.405090e+00 8.143330e+00 -6.556650e-02 -1.687210e-01 -4.169520e-01 -Si 5.451750e+00 8.133700e+00 8.153800e+00 -8.974570e-03 -1.564250e-01 -2.032100e-01 -Si -8.432730e-03 8.125600e+00 8.106690e+00 -1.564480e-01 3.119310e-01 6.095000e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966694e+02 stress="-1.037471e+02 -2.397762e+02 -3.388601e+02 1.078530e+03 -9.383714e+02 -1.789453e+03" pbc="T T T" -Si 6.727480e+00 1.304320e+00 1.355840e+00 8.073300e-01 2.040810e-01 -1.589800e-01 -Si 9.451300e+00 4.083060e+00 1.307220e+00 1.022750e+00 -5.663600e-01 4.307720e-01 -Si 9.501640e+00 1.411420e+00 4.056430e+00 -2.944600e-01 -3.556900e-01 2.695600e-01 -Si 1.414640e+00 1.306240e+00 1.379820e+00 8.449390e-03 5.923210e-01 -3.512360e-01 -Si 4.054120e+00 4.045930e+00 1.387880e+00 3.002340e-01 5.556340e-01 -1.715200e-01 -Si 6.867320e+00 6.803880e+00 1.312680e+00 -7.557670e-01 4.202970e-01 5.120130e-01 -Si 9.575170e+00 9.550100e+00 1.388370e+00 -6.928290e-01 -3.565850e-01 -5.001900e-01 -Si 4.095490e+00 1.355200e+00 4.077200e+00 -3.807530e-01 4.092300e-01 4.051370e-01 -Si 6.790050e+00 4.094280e+00 4.046890e+00 2.071960e-01 -2.837590e-01 -2.378540e-01 -Si 9.544220e+00 6.752460e+00 4.024920e+00 -5.921110e-01 6.970740e-01 8.224620e-01 -Si 6.762610e+00 1.368410e+00 6.823410e+00 5.238170e-02 -1.794960e-01 -5.102390e-01 -Si 9.525150e+00 4.069900e+00 6.846800e+00 -1.653750e-01 5.731140e-02 -9.055650e-01 -Si 9.479930e+00 1.337560e+00 9.557170e+00 5.959580e-01 4.266640e-01 -7.924950e-01 -Si 1.314880e+00 6.813940e+00 1.375250e+00 4.706750e-01 -3.154540e-01 -1.684530e-01 -Si 4.057490e+00 9.505690e+00 1.356740e+00 1.437230e-01 -1.830020e-01 3.719260e-01 -Si 1.328390e+00 4.094530e+00 4.074250e+00 5.260690e-01 -5.609530e-01 -1.534320e-01 -Si 4.044490e+00 6.807560e+00 4.059060e+00 6.560220e-03 -2.898200e-01 -2.482680e-02 -Si 6.766200e+00 9.495690e+00 4.121780e+00 3.788770e-02 2.511870e-01 -1.120330e+00 -Si 1.365140e+00 1.394050e+00 6.754400e+00 -2.205400e-01 -8.775080e-01 2.071980e-01 -Si 4.132770e+00 4.085040e+00 6.729690e+00 -4.808250e-01 -8.470070e-02 7.146610e-01 -Si 6.798040e+00 6.748680e+00 6.822930e+00 4.736410e-02 4.585910e-02 -6.988920e-01 -Si 9.454400e+00 9.473520e+00 6.757460e+00 4.692030e-01 2.079420e-01 5.158060e-02 -Si 4.070800e+00 1.396320e+00 9.502330e+00 -4.827220e-02 -7.115680e-01 -6.956180e-03 -Si 6.745570e+00 4.108510e+00 9.542040e+00 4.477620e-01 -7.392680e-01 -1.701970e-01 -Si 9.518170e+00 6.800920e+00 9.558120e+00 -1.650410e-01 6.112490e-02 -9.489380e-01 -Si 1.349080e+00 9.482620e+00 4.120980e+00 -5.796300e-02 3.572270e-01 -2.925000e-01 -Si 1.354920e+00 6.763330e+00 6.824380e+00 3.408240e-01 1.471490e-01 -5.355510e-01 -Si 4.064120e+00 9.524940e+00 6.820630e+00 -2.184900e-02 -6.274730e-01 -2.839020e-01 -Si 1.345420e+00 4.059040e+00 9.453570e+00 1.926070e-01 7.663350e-02 8.221930e-01 -Si 4.091370e+00 6.762330e+00 9.494640e+00 -3.584780e-01 4.605590e-01 5.006270e-01 -Si 6.823130e+00 9.500670e+00 9.444530e+00 -2.043310e-01 5.364970e-01 4.514300e-01 -Si 1.347830e+00 9.520280e+00 9.468870e+00 -3.126900e-02 -5.222920e-01 3.565370e-01 -Si 5.421590e+00 -4.126680e-02 -2.568320e-02 -1.589090e-01 2.590980e-01 -3.026200e-01 -Si 8.108330e+00 2.675160e+00 1.029430e-03 -5.550610e-01 4.135420e-01 1.637480e-01 -Si 8.165940e+00 -2.857250e-03 2.696060e+00 -5.759410e-01 7.322920e-02 8.046350e-01 -Si 2.044350e-02 1.799960e-02 -2.091560e-03 3.076210e-01 -2.575240e-01 1.670330e-01 -Si 2.729980e+00 2.744390e+00 1.958600e-03 -5.074910e-01 -5.367730e-01 -4.496870e-02 -Si 5.414080e+00 5.453280e+00 4.414140e-02 1.174820e-01 -2.505960e-01 -6.831380e-02 -Si 8.181690e+00 8.233590e+00 -2.245780e-02 3.248390e-01 -5.050000e-01 4.695690e-01 -Si 2.745020e+00 -7.365350e-03 2.807820e+00 -2.913160e-01 -4.447110e-01 -8.826430e-01 -Si 5.430680e+00 2.682680e+00 2.709030e+00 1.052570e-02 3.538230e-01 1.803960e-01 -Si 8.183850e+00 5.451460e+00 2.695660e+00 -4.446840e-01 -4.362400e-01 -1.778410e-01 -Si 5.377320e+00 5.531090e-03 5.439510e+00 8.827390e-01 4.719320e-02 4.729920e-01 -Si 8.100910e+00 2.753490e+00 5.479780e+00 6.344410e-01 -1.745130e-01 -5.024580e-01 -Si 8.183620e+00 3.963730e-02 8.126430e+00 -5.814010e-01 -6.065480e-01 8.016480e-02 -Si 2.965860e-03 5.438270e+00 -7.040280e-03 1.950310e-02 -2.726120e-01 2.764540e-02 -Si 2.706330e+00 8.139000e+00 1.535210e-02 -1.466910e-01 9.123320e-02 -6.156160e-01 -Si 3.577900e-02 2.697620e+00 2.658950e+00 -6.580270e-01 6.599820e-01 2.551450e-01 -Si 2.683390e+00 5.424260e+00 2.705260e+00 4.530550e-02 3.067900e-01 2.010910e-01 -Si 5.430400e+00 8.121490e+00 2.701530e+00 3.430930e-01 3.712870e-01 -1.040370e-01 -Si -3.513280e-02 -1.680480e-02 5.419100e+00 1.886760e-01 5.468100e-01 1.676690e-01 -Si 2.737510e+00 2.740700e+00 5.436570e+00 -1.188540e-01 2.994730e-02 -6.775150e-01 -Si 5.443650e+00 5.433640e+00 5.363120e+00 1.451260e-02 4.913980e-01 6.042740e-01 -Si 8.119540e+00 8.113190e+00 5.392460e+00 3.747720e-01 -5.029620e-01 4.186540e-01 -Si 2.704100e+00 1.988970e-03 8.137360e+00 6.143070e-02 7.405100e-01 6.347820e-02 -Si 5.433840e+00 2.722620e+00 8.153870e+00 -9.749790e-02 4.619210e-01 2.837130e-02 -Si 8.170380e+00 5.393200e+00 8.186460e+00 -1.925850e-01 6.969280e-01 3.739310e-01 -Si -5.117720e-03 8.161990e+00 2.744830e+00 3.565160e-01 -1.310690e-02 -2.068940e-01 -Si 1.337440e-02 5.444390e+00 5.427000e+00 -3.802450e-01 -4.026720e-01 4.818260e-01 -Si 2.691700e+00 8.156870e+00 5.449730e+00 3.509460e-01 -3.527660e-01 4.689740e-01 -Si -3.505410e-03 2.681050e+00 8.138960e+00 -1.759060e-01 -2.642100e-02 4.546010e-01 -Si 2.745240e+00 5.397010e+00 8.147370e+00 4.400060e-02 1.186850e-01 -4.664600e-01 -Si 5.453090e+00 8.133410e+00 8.156380e+00 -2.757050e-01 -1.014750e-02 -3.312990e-01 -Si -1.630590e-02 8.125980e+00 8.111250e+00 -1.231980e-01 2.773520e-01 6.124340e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967570e+02 stress="9.798522e+01 -6.580548e+01 -1.463761e+02 1.144866e+03 -1.329998e+03 -2.256741e+03" pbc="T T T" -Si 6.740260e+00 1.299070e+00 1.361600e+00 5.766700e-01 2.629890e-01 -2.275920e-01 -Si 9.465000e+00 4.089190e+00 1.326450e+00 5.295700e-01 -6.899150e-01 5.571970e-02 -Si 9.510150e+00 1.414800e+00 4.040710e+00 -4.248980e-01 -3.499530e-01 6.239120e-01 -Si 1.411420e+00 1.303390e+00 1.379950e+00 -2.098920e-02 7.359110e-01 -4.850260e-01 -Si 4.057740e+00 4.030940e+00 1.388000e+00 9.221300e-02 7.778310e-01 -3.429930e-01 -Si 6.856040e+00 6.798520e+00 1.311970e+00 -7.361660e-01 2.485060e-01 5.144910e-01 -Si 9.579610e+00 9.563850e+00 1.375550e+00 -8.648850e-01 -7.813610e-01 -2.811080e-01 -Si 4.089820e+00 1.360820e+00 4.079190e+00 -1.414910e-01 3.284190e-01 2.071510e-01 -Si 6.792350e+00 4.083690e+00 4.057440e+00 2.356030e-01 -2.113230e-01 -2.765490e-01 -Si 9.538150e+00 6.759710e+00 4.031440e+00 -4.771280e-01 3.722700e-01 8.203680e-01 -Si 6.765000e+00 1.364750e+00 6.815100e+00 1.253410e-01 -7.561510e-03 -2.691880e-01 -Si 9.536990e+00 4.070320e+00 6.835660e+00 -3.473550e-01 1.282750e-01 -5.438790e-01 -Si 9.485110e+00 1.334100e+00 9.560090e+00 4.023000e-01 5.848350e-01 -8.247150e-01 -Si 1.309370e+00 6.813390e+00 1.378220e+00 5.757230e-01 -4.131990e-01 -3.500570e-01 -Si 4.060980e+00 9.501220e+00 1.370220e+00 1.578300e-01 -2.536380e-01 -4.751430e-02 -Si 1.328270e+00 4.086920e+00 4.076530e+00 5.312520e-01 -3.286130e-01 -3.068420e-01 -Si 4.035230e+00 6.821260e+00 4.060550e+00 3.013950e-01 -6.641990e-01 -1.065620e-01 -Si 6.755860e+00 9.495340e+00 4.099000e+00 3.226620e-01 8.970620e-02 -7.212670e-01 -Si 1.387900e+00 1.379690e+00 6.750080e+00 -6.414040e-01 -3.760870e-01 2.633480e-01 -Si 4.140650e+00 4.081510e+00 6.745130e+00 -5.794570e-01 1.544390e-01 3.310890e-01 -Si 6.794620e+00 6.752460e+00 6.821960e+00 2.322600e-01 -2.992330e-02 -5.567120e-01 -Si 9.449350e+00 9.466520e+00 6.753940e+00 5.751460e-01 3.801920e-01 2.117910e-01 -Si 4.065030e+00 1.392930e+00 9.507660e+00 1.235020e-01 -5.116650e-01 -1.616160e-01 -Si 6.746250e+00 4.115160e+00 9.540200e+00 3.486520e-01 -7.473360e-01 -5.882140e-02 -Si 9.511560e+00 6.796660e+00 9.560950e+00 -3.113360e-02 5.386120e-02 -9.066190e-01 -Si 1.346340e+00 9.488200e+00 4.115810e+00 1.942450e-02 2.080540e-01 -1.623770e-01 -Si 1.351830e+00 6.766480e+00 6.820850e+00 4.354330e-01 1.220600e-01 -3.722350e-01 -Si 4.047170e+00 9.534340e+00 6.816480e+00 3.919560e-01 -7.413950e-01 -1.744740e-01 -Si 1.345730e+00 4.071000e+00 9.460010e+00 5.871920e-03 -9.182210e-02 5.751110e-01 -Si 4.086660e+00 6.772240e+00 9.509960e+00 -3.136220e-01 1.634190e-01 4.731220e-02 -Si 6.820070e+00 9.507720e+00 9.433750e+00 -1.285540e-01 3.147900e-01 6.451260e-01 -Si 1.350600e+00 9.515890e+00 9.473940e+00 -2.208180e-02 -4.028980e-01 2.906120e-01 -Si 5.427980e+00 -4.131680e-02 -2.409340e-02 -2.632790e-01 2.331010e-01 -2.064780e-01 -Si 8.095210e+00 2.670030e+00 3.414500e-03 -1.303090e-01 6.119620e-01 2.351040e-01 -Si 8.165280e+00 1.825660e-03 2.701840e+00 -4.357030e-01 -3.484710e-02 6.119920e-01 -Si 1.464840e-02 2.262110e-02 -5.193880e-03 5.351280e-01 -3.181300e-01 1.526690e-01 -Si 2.717970e+00 2.750550e+00 -1.605870e-02 -3.629750e-01 -7.127080e-01 3.291070e-01 -Si 5.394750e+00 5.451260e+00 3.957950e-02 3.783680e-01 -2.749680e-01 4.316640e-02 -Si 8.173360e+00 8.214490e+00 -2.647010e-02 3.536320e-01 -8.285410e-02 5.237550e-01 -Si 2.745760e+00 -1.656780e-02 2.792650e+00 -3.213430e-01 -2.213230e-01 -5.877580e-01 -Si 5.442080e+00 2.692760e+00 2.698830e+00 -1.014390e-01 2.262050e-02 4.466440e-01 -Si 8.169030e+00 5.441170e+00 2.708040e+00 -2.321400e-01 -2.157500e-01 -2.450850e-01 -Si 5.390240e+00 -8.964620e-04 5.438680e+00 5.333650e-01 1.495390e-01 3.334310e-01 -Si 8.116120e+00 2.756740e+00 5.485630e+00 5.408260e-01 -3.635540e-01 -6.885100e-01 -Si 8.188130e+00 3.837300e-02 8.130840e+00 -6.083960e-01 -5.673660e-01 -9.430320e-02 -Si 7.218740e-04 5.434130e+00 -5.698820e-03 4.680400e-03 -1.012850e-01 1.285100e-01 -Si 2.714160e+00 8.123190e+00 1.189750e-02 -3.534000e-01 4.734380e-01 -3.073130e-01 -Si 2.779490e-02 2.703590e+00 2.656670e+00 -3.279600e-01 5.116950e-01 3.190910e-01 -Si 2.684060e+00 5.427770e+00 2.694700e+00 3.072070e-02 1.628050e-01 4.275010e-01 -Si 5.428100e+00 8.116350e+00 2.695730e+00 2.828900e-01 3.817100e-01 -2.782360e-02 -Si -3.704230e-02 -9.133410e-03 5.427060e+00 2.367000e-01 4.086420e-01 -5.098610e-02 -Si 2.739290e+00 2.752490e+00 5.431810e+00 -1.894010e-02 -1.703390e-01 -4.792360e-01 -Si 5.458140e+00 5.435010e+00 5.363370e+00 -3.514360e-01 4.925610e-01 6.161860e-01 -Si 8.124950e+00 8.110620e+00 5.398650e+00 5.202890e-02 -3.287200e-01 1.786450e-01 -Si 2.703060e+00 1.537960e-02 8.133040e+00 9.605720e-02 4.042680e-01 2.822510e-01 -Si 5.431570e+00 2.741170e+00 8.152560e+00 3.728690e-02 -3.756990e-02 1.417180e-01 -Si 8.174470e+00 5.395900e+00 8.196470e+00 -2.182630e-01 6.280800e-01 3.037330e-02 -Si -1.304360e-04 8.150050e+00 2.745790e+00 1.430460e-01 3.352150e-01 -2.815680e-01 -Si 2.039750e-02 5.437130e+00 5.435070e+00 -4.519990e-01 -1.858670e-01 2.166430e-01 -Si 2.703750e+00 8.153970e+00 5.449240e+00 -7.554370e-02 -1.353490e-01 4.458820e-01 -Si -9.132210e-03 2.683570e+00 8.138890e+00 1.713380e-01 -1.515950e-01 3.797710e-01 -Si 2.743220e+00 5.389960e+00 8.147520e+00 1.025800e-01 4.297370e-01 -3.658170e-01 -Si 5.452100e+00 8.133040e+00 8.156170e+00 -4.799360e-01 1.368660e-01 -3.858260e-01 -Si -2.518630e-02 8.128710e+00 8.120980e+00 -1.922490e-02 1.953150e-01 4.683790e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967883e+02 stress="1.380843e+02 -2.690514e+00 -7.609729e+01 8.671582e+02 -1.331420e+03 -1.857929e+03" pbc="T T T" -Si 6.757910e+00 1.296060e+00 1.365460e+00 2.223830e-01 3.051450e-01 -2.330440e-01 -Si 9.483190e+00 4.089500e+00 1.346160e+00 -5.060110e-02 -6.686430e-01 -3.094280e-01 -Si 9.515090e+00 1.415200e+00 4.030250e+00 -4.452380e-01 -3.179500e-01 8.468180e-01 -Si 1.407970e+00 1.306780e+00 1.376020e+00 -1.234230e-01 7.582030e-01 -4.825920e-01 -Si 4.062120e+00 4.022540e+00 1.385240e+00 -1.502290e-01 8.512100e-01 -4.320950e-01 -Si 6.838530e+00 6.795260e+00 1.315630e+00 -5.972290e-01 3.422510e-02 4.416660e-01 -Si 9.576710e+00 9.571020e+00 1.360380e+00 -8.958360e-01 -1.025290e+00 3.462830e-02 -Si 4.082940e+00 1.369170e+00 4.082920e+00 1.150880e-01 1.207640e-01 -3.824370e-02 -Si 6.796620e+00 4.071310e+00 4.065670e+00 1.966920e-01 -8.064770e-02 -2.191570e-01 -Si 9.528040e+00 6.770100e+00 4.044880e+00 -2.828850e-01 -2.948550e-02 6.470900e-01 -Si 6.768490e+00 1.361050e+00 6.804500e+00 2.195840e-01 1.956850e-01 1.134440e-02 -Si 9.545870e+00 4.071820e+00 6.819940e+00 -5.050960e-01 1.602850e-01 -5.234630e-02 -Si 9.493680e+00 1.335560e+00 9.556030e+00 1.094890e-01 6.009060e-01 -6.997060e-01 -Si 1.308750e+00 6.809340e+00 1.378230e+00 5.994480e-01 -4.306230e-01 -4.693220e-01 -Si 4.065810e+00 9.494610e+00 1.383270e+00 1.389260e-01 -2.755710e-01 -5.031120e-01 -Si 1.332630e+00 4.076560e+00 4.076230e+00 4.157390e-01 -1.164370e-02 -3.940120e-01 -Si 4.028530e+00 6.829380e+00 4.061170e+00 5.596050e-01 -8.671750e-01 -1.333080e-01 -Si 6.748270e+00 9.495740e+00 4.070150e+00 5.687990e-01 -1.002530e-01 -1.341970e-01 -Si 1.405250e+00 1.362180e+00 6.748000e+00 -9.306030e-01 2.205710e-01 2.823310e-01 -Si 4.143610e+00 4.079280e+00 6.763390e+00 -6.035300e-01 3.609550e-01 -9.781160e-02 -Si 6.793150e+00 6.756020e+00 6.816280e+00 3.400150e-01 -5.038540e-02 -3.040930e-01 -Si 9.449170e+00 9.462740e+00 6.752220e+00 6.018030e-01 4.930960e-01 3.336110e-01 -Si 4.060310e+00 1.385230e+00 9.511630e+00 2.645200e-01 -2.004780e-01 -2.843340e-01 -Si 6.749900e+00 4.115510e+00 9.537860e+00 2.055740e-01 -6.015150e-01 5.217780e-02 -Si 9.504670e+00 6.792870e+00 9.556130e+00 1.070590e-01 4.384960e-02 -6.728950e-01 -Si 1.343770e+00 9.495560e+00 4.109260e+00 1.044950e-01 4.158460e-02 -1.048910e-02 -Si 1.352390e+00 6.770670e+00 6.814180e+00 3.898820e-01 8.915520e-02 -1.247730e-01 -Si 4.033510e+00 9.537500e+00 6.810850e+00 7.207480e-01 -6.778690e-01 -4.014780e-02 -Si 1.346130e+00 4.082180e+00 9.471330e+00 -1.388410e-01 -2.478090e-01 2.441720e-01 -Si 4.079290e+00 6.783540e+00 9.525690e+00 -2.159040e-01 -1.404750e-01 -4.121660e-01 -Si 6.815890e+00 9.517410e+00 9.428460e+00 -7.334960e-02 -4.895380e-03 7.725450e-01 -Si 1.353200e+00 9.508120e+00 9.481460e+00 8.643300e-03 -1.771790e-01 1.639230e-01 -Si 5.432150e+00 -3.937780e-02 -2.421790e-02 -3.089290e-01 1.891230e-01 -2.788220e-02 -Si 8.081070e+00 2.670080e+00 7.767250e-03 4.210020e-01 6.938450e-01 2.345660e-01 -Si 8.160950e+00 6.215520e-03 2.712770e+00 -1.987080e-01 -1.343310e-01 2.687960e-01 -Si 1.334570e-02 2.455090e-02 -7.007860e-03 6.179400e-01 -3.220560e-01 1.061850e-01 -Si 2.702940e+00 2.750690e+00 -3.130530e-02 -8.690350e-02 -7.443420e-01 6.254570e-01 -Si 5.378640e+00 5.446920e+00 3.533720e-02 6.099900e-01 -2.408820e-01 8.357600e-02 -Si 8.167980e+00 8.194620e+00 -2.607490e-02 2.515710e-01 2.534680e-01 4.518530e-01 -Si 2.743780e+00 -2.760890e-02 2.772470e+00 -2.893380e-01 8.867510e-02 -2.386680e-01 -Si 5.452620e+00 2.703040e+00 2.692380e+00 -2.006950e-01 -2.874430e-01 5.912270e-01 -Si 8.152260e+00 5.429060e+00 2.718340e+00 3.685030e-02 4.427630e-02 -2.808380e-01 -Si 5.407680e+00 -6.083460e-03 5.440650e+00 1.159140e-01 1.912270e-01 9.873430e-02 -Si 8.135910e+00 2.756910e+00 5.485630e+00 3.372890e-01 -4.998760e-01 -7.778340e-01 -Si 8.187500e+00 3.231230e-02 8.134470e+00 -5.372180e-01 -4.212740e-01 -2.386990e-01 -Si -1.495510e-03 5.429140e+00 -3.289130e-03 -2.889260e-02 7.981720e-02 1.801830e-01 -Si 2.719020e+00 8.111370e+00 5.844120e-03 -4.713380e-01 7.534110e-01 5.772280e-02 -Si 1.702730e-02 2.713840e+00 2.657120e+00 4.865020e-02 2.127660e-01 3.845470e-01 -Si 2.685030e+00 5.432650e+00 2.687750e+00 4.929160e-02 -1.958500e-02 5.583220e-01 -Si 5.428160e+00 8.114440e+00 2.689720e+00 1.398020e-01 3.350740e-01 8.697430e-02 -Si -3.694850e-02 1.989890e-03 5.434590e+00 2.437830e-01 1.900430e-01 -2.517740e-01 -Si 2.740890e+00 2.762810e+00 5.423040e+00 3.915350e-02 -3.736610e-01 -1.411370e-01 -Si 5.469670e+00 5.440500e+00 5.368850e+00 -6.411460e-01 3.366570e-01 5.367510e-01 -Si 8.130820e+00 8.105340e+00 5.406370e+00 -2.700970e-01 2.245570e-03 -6.833550e-02 -Si 2.702840e+00 3.212500e-02 8.131100e+00 1.068760e-01 -9.466190e-02 4.303340e-01 -Si 5.429620e+00 2.759380e+00 8.152420e+00 1.505520e-01 -5.598410e-01 2.043670e-01 -Si 8.176690e+00 5.403890e+00 8.206680e+00 -2.422490e-01 4.199180e-01 -3.818960e-01 -Si 6.055150e-03 8.140910e+00 2.744370e+00 -1.124430e-01 5.800570e-01 -3.178770e-01 -Si 2.362180e-02 5.428280e+00 5.444950e+00 -4.079240e-01 4.780270e-02 -1.177750e-01 -Si 2.715190e+00 8.149890e+00 5.452460e+00 -4.460440e-01 7.744930e-02 2.624070e-01 -Si -1.329900e-02 2.684870e+00 8.142010e+00 5.018560e-01 -1.574550e-01 1.945030e-01 -Si 2.742030e+00 5.386570e+00 8.144590e+00 9.421870e-02 6.793510e-01 -1.589820e-01 -Si 5.447090e+00 8.133800e+00 8.152710e+00 -5.474520e-01 2.301650e-01 -3.479180e-01 -Si -3.418550e-02 8.133090e+00 8.134640e+00 1.489100e-01 8.228790e-02 2.100740e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967491e+02 stress="-2.008587e+01 -1.068216e+02 -1.787073e+02 2.997293e+02 -8.729369e+02 -7.660846e+02" pbc="T T T" -Si 6.777430e+00 1.295660e+00 1.367340e+00 -1.707470e-01 3.275920e-01 -1.902640e-01 -Si 9.500990e+00 4.084170e+00 1.363300e+00 -5.663230e-01 -4.960790e-01 -5.712750e-01 -Si 9.516290e+00 1.412870e+00 4.026940e+00 -3.453510e-01 -2.827530e-01 8.889340e-01 -Si 1.403440e+00 1.316570e+00 1.368030e+00 -2.510320e-01 6.406690e-01 -3.373540e-01 -Si 4.065250e+00 4.021320e+00 1.378850e+00 -3.536850e-01 7.629030e-01 -4.020200e-01 -Si 6.815970e+00 6.792320e+00 1.323030e+00 -3.481870e-01 -1.514870e-01 3.122840e-01 -Si 9.566240e+00 9.569550e+00 1.345520e+00 -7.721850e-01 -1.032550e+00 3.648770e-01 -Si 4.077020e+00 1.378500e+00 4.086340e+00 3.192930e-01 -1.697400e-01 -2.644070e-01 -Si 6.802530e+00 4.058280e+00 4.072080e+00 9.127730e-02 8.958230e-02 -9.639750e-02 -Si 9.515530e+00 6.780270e+00 4.063780e+00 -5.490670e-02 -3.877450e-01 3.210550e-01 -Si 6.773850e+00 1.359010e+00 6.793970e+00 2.955200e-01 3.632100e-01 2.503960e-01 -Si 9.550470e+00 4.074660e+00 6.803770e+00 -5.882190e-01 1.336510e-01 4.329730e-01 -Si 9.503180e+00 1.342090e+00 9.546050e+00 -1.926250e-01 4.745310e-01 -4.588270e-01 -Si 1.313220e+00 6.801670e+00 1.374290e+00 5.323490e-01 -3.452320e-01 -4.704250e-01 -Si 4.071790e+00 9.485690e+00 1.392050e+00 7.438030e-02 -2.144640e-01 -8.720820e-01 -Si 1.340510e+00 4.066100e+00 4.072620e+00 2.249170e-01 3.089710e-01 -3.778670e-01 -Si 4.026560e+00 6.830210e+00 4.060690e+00 7.051100e-01 -8.593690e-01 -9.764060e-02 -Si 6.745480e+00 9.495310e+00 4.040180e+00 7.087520e-01 -2.468750e-01 4.987010e-01 -Si 1.414740e+00 1.346520e+00 6.748310e+00 -1.032650e+00 7.572160e-01 2.623820e-01 -Si 4.141430e+00 4.080080e+00 6.780850e+00 -5.570830e-01 4.755310e-01 -4.623280e-01 -Si 6.794500e+00 6.759190e+00 6.808010e+00 3.238190e-01 -2.585310e-03 -1.623770e-02 -Si 9.454100e+00 9.463140e+00 6.753300e+00 5.403870e-01 5.232920e-01 3.742520e-01 -Si 4.057810e+00 1.375810e+00 9.513210e+00 3.481480e-01 1.296780e-01 -3.325360e-01 -Si 6.755320e+00 4.110760e+00 9.535950e+00 6.733900e-02 -3.594260e-01 1.315750e-01 -Si 9.498690e+00 6.789450e+00 9.545620e+00 2.137250e-01 4.214450e-02 -3.147320e-01 -Si 1.342080e+00 9.503300e+00 4.102610e+00 1.675620e-01 -1.002710e-01 1.163740e-01 -Si 1.356210e+00 6.775640e+00 6.806450e+00 2.176430e-01 6.063450e-02 1.437310e-01 -Si 4.025930e+00 9.534950e+00 6.804860e+00 8.805670e-01 -4.614540e-01 7.630280e-02 -Si 1.345390e+00 4.091270e+00 9.484750e+00 -1.989360e-01 -3.577760e-01 -8.416780e-02 -Si 4.070090e+00 6.793690e+00 9.537950e+00 -8.148170e-02 -3.658670e-01 -7.592390e-01 -Si 6.811060e+00 9.527050e+00 9.429730e+00 -5.390690e-02 -3.434680e-01 8.015430e-01 -Si 1.355880e+00 9.498850e+00 9.490360e+00 4.487160e-02 8.857250e-02 6.322770e-03 -Si 5.433710e+00 -3.581860e-02 -2.457080e-02 -2.901240e-01 1.395470e-01 1.662450e-01 -Si 8.070520e+00 2.675980e+00 1.407520e-02 9.387500e-01 6.345920e-01 1.513640e-01 -Si 8.154940e+00 9.462670e-03 2.725970e+00 7.357630e-02 -2.180690e-01 -1.326160e-01 -Si 1.721990e-02 2.375060e-02 -7.921890e-03 5.189060e-01 -2.758040e-01 4.285580e-02 -Si 2.687200e+00 2.744550e+00 -4.128430e-02 2.527440e-01 -6.176930e-01 7.768580e-01 -Si 5.367710e+00 5.440550e+00 3.175620e-02 7.558560e-01 -1.572600e-01 4.564740e-02 -Si 8.164680e+00 8.176810e+00 -2.186410e-02 4.479940e-02 4.318940e-01 2.893040e-01 -Si 2.739350e+00 -3.787730e-02 2.750230e+00 -1.983770e-01 4.139940e-01 8.925450e-02 -Si 5.461440e+00 2.710930e+00 2.690900e+00 -2.847160e-01 -4.973080e-01 5.816810e-01 -Si 8.135800e+00 5.417300e+00 2.726250e+00 3.032890e-01 2.793570e-01 -2.843630e-01 -Si 5.426160e+00 -9.665630e-03 5.443450e+00 -2.610600e-01 1.808390e-01 -1.620780e-01 -Si 8.158530e+00 2.752860e+00 5.479060e+00 5.346820e-02 -5.365200e-01 -7.245480e-01 -Si 8.182300e+00 2.269240e-02 8.136110e+00 -3.905060e-01 -1.932000e-01 -3.070280e-01 -Si -3.969860e-03 5.424790e+00 6.197630e-04 -7.458830e-02 2.096410e-01 1.648560e-01 -Si 2.719910e+00 8.105890e+00 2.440590e-04 -4.781430e-01 8.609970e-01 3.639850e-01 -Si 6.638740e-03 2.725870e+00 2.660860e+00 3.715010e-01 -1.546620e-01 4.198480e-01 -Si 2.686430e+00 5.437360e+00 2.685490e+00 9.743540e-02 -1.978250e-01 5.613280e-01 -Si 5.429400e+00 8.115370e+00 2.684460e+00 -3.417360e-02 2.363180e-01 2.089030e-01 -Si -3.478040e-02 1.471740e-02 5.440010e+00 2.236750e-01 -6.739860e-02 -3.876020e-01 -Si 2.742780e+00 2.769960e+00 5.413080e+00 4.519240e-02 -5.276650e-01 2.283630e-01 -Si 5.475800e+00 5.448790e+00 5.378890e+00 -7.738280e-01 6.439010e-02 3.877660e-01 -Si 8.134430e+00 8.100110e+00 5.413550e+00 -4.916390e-01 3.853110e-01 -2.520400e-01 -Si 2.703510e+00 4.803450e-02 8.132770e+00 9.934520e-02 -6.250850e-01 4.669710e-01 -Si 5.428920e+00 2.772860e+00 8.153990e+00 2.215800e-01 -9.708640e-01 1.958740e-01 -Si 8.176840e+00 5.415430e+00 8.213660e+00 -2.612440e-01 1.233320e-01 -7.402380e-01 -Si 1.128940e-02 8.136630e+00 2.740250e+00 -3.477360e-01 6.527820e-01 -2.957760e-01 -Si 2.341060e-02 5.419810e+00 5.453830e+00 -2.692940e-01 2.454810e-01 -4.277860e-01 -Si 2.722910e+00 8.146450e+00 5.457860e+00 -6.648770e-01 2.302730e-01 -2.473760e-02 -Si -1.324610e-02 2.684910e+00 8.146770e+00 7.060590e-01 -4.276360e-02 -4.106500e-02 -Si 2.741600e+00 5.388910e+00 8.140330e+00 1.840280e-02 7.941920e-01 8.512870e-02 -Si 5.437500e+00 8.136480e+00 8.146320e+00 -4.439100e-01 2.352420e-01 -2.188500e-01 -Si -4.188080e-02 8.138180e+00 8.150070e+00 3.512900e-01 -3.709930e-02 -1.014070e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967182e+02 stress="-2.750259e+02 -3.082373e+02 -3.787360e+02 -4.035181e+02 -2.327664e+01 6.004002e+02" pbc="T T T" -Si 6.795530e+00 1.298050e+00 1.367610e+00 -5.033380e-01 3.293410e-01 -1.238070e-01 -Si 9.514060e+00 4.074670e+00 1.375640e+00 -8.943170e-01 -2.021290e-01 -6.680830e-01 -Si 9.514590e+00 1.408090e+00 4.031130e+00 -1.491510e-01 -2.613330e-01 7.447250e-01 -Si 1.396770e+00 1.331780e+00 1.357240e+00 -3.443610e-01 3.964070e-01 -8.351920e-02 -Si 4.065400e+00 4.026560e+00 1.369100e+00 -4.524000e-01 5.340800e-01 -2.485220e-01 -Si 6.790480e+00 6.788140e+00 1.333100e+00 -2.146850e-02 -2.558130e-01 1.530490e-01 -Si 9.549220e+00 9.559370e+00 1.333730e+00 -5.145860e-01 -8.117750e-01 6.144850e-01 -Si 4.073760e+00 1.386370e+00 4.087550e+00 4.226140e-01 -4.711370e-01 -4.131560e-01 -Si 6.809200e+00 4.046020e+00 4.077660e+00 -6.096060e-02 2.673570e-01 4.281710e-02 -Si 9.502530e+00 6.787220e+00 4.085360e+00 1.591520e-01 -5.973310e-01 -1.002930e-01 -Si 6.781700e+00 1.360020e+00 6.785520e+00 3.164530e-01 4.354860e-01 3.803260e-01 -Si 9.550090e+00 4.078590e+00 6.791220e+00 -5.592890e-01 4.295570e-02 7.794170e-01 -Si 9.511090e+00 1.352600e+00 9.532170e+00 -4.167040e-01 2.385210e-01 -1.685820e-01 -Si 1.322190e+00 6.791110e+00 1.366410e+00 3.757180e-01 -1.610600e-01 -3.308880e-01 -Si 4.078380e+00 9.475000e+00 1.393490e+00 -3.372000e-02 -5.621490e-02 -1.047760e+00 -Si 1.350310e+00 4.058240e+00 4.065840e+00 1.898390e-02 5.502460e-01 -2.476970e-01 -Si 4.030520e+00 6.823790e+00 4.059400e+00 6.917100e-01 -6.569980e-01 -9.042650e-03 -Si 6.748680e+00 9.492830e+00 4.014420e+00 6.960830e-01 -2.935310e-01 1.024810e+00 -Si 1.415500e+00 1.337210e+00 6.750860e+00 -9.346600e-01 1.089920e+00 2.138030e-01 -Si 4.134510e+00 4.084870e+00 6.794460e+00 -4.547550e-01 4.573200e-01 -6.734930e-01 -Si 6.798540e+00 6.762390e+00 6.799570e+00 1.747240e-01 1.037660e-01 2.318580e-01 -Si 9.463620e+00 9.467970e+00 6.757520e+00 3.989670e-01 4.643830e-01 3.174430e-01 -Si 4.058250e+00 1.367450e+00 9.512000e+00 3.586280e-01 3.789400e-01 -2.837360e-01 -Si 6.761350e+00 4.102930e+00 9.535120e+00 -2.122350e-02 -9.679410e-02 1.538180e-01 -Si 9.494500e+00 6.786410e+00 9.532420e+00 2.630720e-01 5.557770e-02 6.921480e-02 -Si 1.341800e+00 9.510210e+00 4.096900e+00 1.859190e-01 -1.867280e-01 1.771180e-01 -Si 1.361840e+00 6.781120e+00 6.799920e+00 -2.842620e-02 4.082540e-02 3.572160e-01 -Si 4.025760e+00 9.528500e+00 6.799490e+00 8.418820e-01 -1.586360e-01 1.395070e-01 -Si 1.343020e+00 4.097330e+00 9.497510e+00 -1.554750e-01 -3.978390e-01 -3.353790e-01 -Si 4.060200e+00 6.800800e+00 9.543840e+00 6.957450e-02 -4.585800e-01 -9.090780e-01 -Si 6.805740e+00 9.533780e+00 9.437810e+00 -7.287220e-02 -6.176520e-01 7.136250e-01 -Si 1.358930e+00 9.490320e+00 9.499330e+00 6.689920e-02 3.225880e-01 -1.409300e-01 -Si 5.432820e+00 -3.105470e-02 -2.353250e-02 -2.147910e-01 9.817910e-02 3.097370e-01 -Si 8.067900e+00 2.687230e+00 2.163160e-02 1.270110e+00 4.399570e-01 -3.331770e-03 -Si 8.149530e+00 1.085540e-02 2.738060e+00 3.085800e-01 -2.754360e-01 -4.877690e-01 -Si 2.542240e-02 2.060580e-02 -8.467050e-03 2.411770e-01 -1.956830e-01 -1.913790e-02 -Si 2.673620e+00 2.733210e+00 -4.471620e-02 5.701190e-01 -3.582030e-01 7.541940e-01 -Si 5.363180e+00 5.432850e+00 2.852330e-02 7.732400e-01 -3.964140e-02 -5.320600e-02 -Si 8.161730e+00 8.162580e+00 -1.518910e-02 -2.073410e-01 4.299920e-01 9.809180e-02 -Si 2.733260e+00 -4.463520e-02 2.728690e+00 -6.832920e-02 6.760960e-01 3.286020e-01 -Si 5.467840e+00 2.714660e+00 2.694300e+00 -3.532530e-01 -5.539820e-01 4.272710e-01 -Si 8.121900e+00 5.407890e+00 2.731740e+00 5.129600e-01 4.394480e-01 -2.583530e-01 -Si 5.442480e+00 -1.171380e-02 5.444880e+00 -5.111100e-01 1.435940e-01 -3.772090e-01 -Si 8.181590e+00 2.744290e+00 5.466380e+00 -2.613830e-01 -4.508390e-01 -5.157870e-01 -Si 8.173780e+00 1.143890e-02 8.135180e+00 -1.998270e-01 7.011540e-02 -2.731110e-01 -Si -7.084240e-03 5.422180e+00 5.899200e-03 -1.192680e-01 2.506380e-01 8.652800e-02 -Si 2.716770e+00 8.107670e+00 -2.340480e-03 -3.789950e-01 7.696440e-01 5.166200e-01 -Si -6.566270e-04 2.736590e+00 2.668170e+00 5.588300e-01 -4.927700e-01 4.032490e-01 -Si 2.688680e+00 5.440410e+00 2.687970e+00 1.624830e-01 -3.275610e-01 4.380770e-01 -Si 5.430370e+00 8.118310e+00 2.680980e+00 -1.861000e-01 1.024850e-01 3.054230e-01 -Si -3.069700e-02 2.687660e-02 5.442170e+00 1.951930e-01 -3.099350e-01 -4.294040e-01 -Si 2.745030e+00 2.772640e+00 5.405030e+00 4.256150e-03 -5.934630e-01 5.201040e-01 -Si 5.475430e+00 5.457600e+00 5.392230e+00 -7.135590e-01 -2.521910e-01 2.001840e-01 -Si 8.133950e+00 8.098150e+00 5.418650e+00 -5.368690e-01 6.997660e-01 -3.181550e-01 -Si 2.705040e+00 5.865900e-02 8.138350e+00 8.546230e-02 -1.039000e+00 3.760960e-01 -Si 5.430100e+00 2.778170e+00 8.157190e+00 2.398360e-01 -1.161740e+00 1.127640e-01 -Si 8.174740e+00 5.428010e+00 8.214390e+00 -2.717900e-01 -1.871590e-01 -9.370190e-01 -Si 1.359410e-02 8.137810e+00 2.733640e+00 -5.035670e-01 5.252100e-01 -2.090540e-01 -Si 2.092120e-02 5.413400e+00 5.459130e+00 -8.238090e-02 3.709900e-01 -6.212070e-01 -Si 2.725060e+00 8.144910e+00 5.463030e+00 -6.822770e-01 2.903790e-01 -3.293220e-01 -Si -7.277340e-03 2.684640e+00 8.151180e+00 7.046260e-01 1.554600e-01 -2.560240e-01 -Si 2.741290e+00 5.397950e+00 8.136780e+00 -1.098440e-01 7.358610e-01 2.958570e-01 -Si 5.424210e+00 8.141110e+00 8.138110e+00 -1.886770e-01 1.497930e-01 -2.241040e-02 -Si -4.656860e-02 8.142960e+00 8.164640e+00 5.398100e-01 -1.341710e-01 -3.915590e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967705e+02 stress="-4.859164e+02 -4.739934e+02 -5.558406e+02 -1.005493e+03 9.390211e+02 1.772440e+03" pbc="T T T" -Si 6.809420e+00 1.303260e+00 1.366810e+00 -6.935840e-01 3.134090e-01 -5.647470e-02 -Si 9.519630e+00 4.063470e+00 1.382380e+00 -9.693830e-01 1.462280e-01 -5.857630e-01 -Si 9.511640e+00 1.401060e+00 4.041610e+00 9.087660e-02 -2.611030e-01 4.502270e-01 -Si 1.387210e+00 1.350330e+00 1.345750e+00 -3.535600e-01 6.535050e-02 2.092930e-01 -Si 4.061780e+00 4.036320e+00 1.357280e+00 -4.070120e-01 2.137700e-01 -2.482300e-03 -Si 6.764820e+00 6.781830e+00 1.344480e+00 3.311160e-01 -2.596110e-01 -7.013180e-03 -Si 9.527850e+00 9.542340e+00 1.327110e+00 -1.722580e-01 -4.326300e-01 7.063850e-01 -Si 4.074050e+00 1.390240e+00 4.085280e+00 4.085530e-01 -7.017970e-01 -4.502250e-01 -Si 6.815330e+00 4.036030e+00 4.083590e+00 -2.248740e-01 4.154010e-01 1.448670e-01 -Si 9.490860e+00 6.789190e+00 4.106070e+00 3.211300e-01 -6.022370e-01 -5.322520e-01 -Si 6.792220e+00 1.364670e+00 6.780230e+00 2.595140e-01 3.754490e-01 3.687130e-01 -Si 9.545000e+00 4.082860e+00 6.785190e+00 -4.101680e-01 -9.483880e-02 8.929340e-01 -Si 9.515510e+00 1.365130e+00 9.516810e+00 -4.999620e-01 -4.949720e-02 9.887110e-02 -Si 1.334330e+00 6.779210e+00 1.355770e+00 1.455470e-01 8.547270e-02 -6.911530e-02 -Si 4.084670e+00 9.463890e+00 1.386110e+00 -1.694340e-01 1.837990e-01 -9.710130e-01 -Si 1.360300e+00 4.055000e+00 4.057010e+00 -1.466550e-01 6.490880e-01 -2.438130e-02 -Si 4.040320e+00 6.811820e+00 4.058060e+00 5.147670e-01 -3.276380e-01 1.101570e-01 -Si 6.757730e+00 9.487920e+00 3.997300e+00 5.238120e-01 -2.173810e-01 1.326620e+00 -Si 1.408350e+00 1.337060e+00 6.755240e+00 -6.653790e-01 1.127260e+00 1.559780e-01 -Si 4.123710e+00 4.093490e+00 6.802420e+00 -3.146670e-01 2.989600e-01 -6.835320e-01 -Si 6.804020e+00 6.766490e+00 6.793060e+00 -7.320300e-02 2.347950e-01 3.836200e-01 -Si 9.476520e+00 9.476730e+00 6.764410e+00 2.039300e-01 3.306440e-01 1.776020e-01 -Si 4.061710e+00 1.362230e+00 9.508420e+00 2.945350e-01 4.708700e-01 -1.467890e-01 -Si 6.767250e+00 4.094240e+00 9.535570e+00 -3.589560e-02 1.162140e-01 1.073450e-01 -Si 9.492520e+00 6.783860e+00 9.519760e+00 2.419550e-01 8.253160e-02 3.778530e-01 -Si 1.343080e+00 9.515570e+00 4.092650e+00 1.512940e-01 -2.055400e-01 1.454810e-01 -Si 1.367220e+00 6.786970e+00 6.796380e+00 -2.745440e-01 2.567830e-02 4.499160e-01 -Si 4.032710e+00 9.520690e+00 6.795260e+00 6.322880e-01 1.448390e-01 1.309230e-01 -Si 1.339380e+00 4.100030e+00 9.507470e+00 -1.823700e-02 -3.632330e-01 -4.637410e-01 -Si 4.050900e+00 6.804070e+00 9.542080e+00 2.137690e-01 -4.076630e-01 -8.335600e-01 -Si 6.799770e+00 9.535300e+00 9.451930e+00 -1.180830e-01 -7.549840e-01 5.132180e-01 -Si 1.362540e+00 9.484500e+00 9.507120e+00 5.692460e-02 4.686170e-01 -2.396580e-01 -Si 5.430110e+00 -2.543610e-02 -1.990520e-02 -1.011440e-01 7.254670e-02 3.543780e-01 -Si 8.075990e+00 2.702200e+00 2.913220e-02 1.316740e+00 1.471910e-01 -1.956370e-01 -Si 8.146700e+00 9.911890e-03 2.746060e+00 4.444680e-01 -2.915930e-01 -7.136010e-01 -Si 3.560340e-02 1.578860e-02 -9.160720e-03 -1.653390e-01 -1.040150e-01 -5.892560e-02 -Si 2.664860e+00 2.718840e+00 -4.178500e-02 7.833690e-01 -1.989150e-02 5.722850e-01 -Si 5.365190e+00 5.424810e+00 2.481640e-02 6.483090e-01 9.108360e-02 -1.756550e-01 -Si 8.157030e+00 8.151930e+00 -7.645940e-03 -4.283090e-01 2.772370e-01 -5.822470e-02 -Si 2.726580e+00 -4.568020e-02 2.709880e+00 6.841340e-02 8.073630e-01 4.400320e-01 -Si 5.471210e+00 2.713740e+00 2.701310e+00 -4.038620e-01 -4.451670e-01 1.747360e-01 -Si 8.112340e+00 5.402190e+00 2.735030e+00 6.244490e-01 4.979140e-01 -2.085260e-01 -Si 5.454530e+00 -1.252680e-02 5.443160e+00 -5.903420e-01 1.085450e-01 -4.893520e-01 -Si 8.202420e+00 2.731930e+00 5.449360e+00 -5.486490e-01 -2.496820e-01 -1.779860e-01 -Si 8.163550e+00 7.678340e-04 8.131980e+00 -4.023340e-03 3.057230e-01 -1.378120e-01 -Si -1.121020e-02 5.421650e+00 1.189290e-02 -1.458740e-01 1.989920e-01 -3.195640e-02 -Si 2.710430e+00 8.115930e+00 -6.330980e-04 -2.010330e-01 5.046640e-01 4.678240e-01 -Si -3.280190e-03 2.743160e+00 2.678890e+00 5.685950e-01 -7.099270e-01 3.278910e-01 -Si 2.692330e+00 5.440710e+00 2.694140e+00 2.239310e-01 -3.727720e-01 2.234000e-01 -Si 5.429780e+00 8.122120e+00 2.680090e+00 -2.734950e-01 -3.741170e-02 3.537990e-01 -Si -2.493330e-02 3.642220e-02 5.440710e+00 1.716370e-01 -4.853610e-01 -3.665840e-01 -Si 2.747290e+00 2.770300e+00 5.401320e+00 -6.440590e-02 -5.536290e-01 6.540480e-01 -Si 5.469050e+00 5.464280e+00 5.407280e+00 -4.821160e-01 -5.251000e-01 8.318410e-03 -Si 8.129000e+00 8.102080e+00 5.421110e+00 -3.786970e-01 8.466800e-01 -2.483490e-01 -Si 2.707300e+00 6.053080e-02 8.147090e+00 7.353680e-02 -1.215050e+00 1.699400e-01 -Si 5.433290e+00 2.773690e+00 8.161310e+00 2.047300e-01 -1.076540e+00 -3.051710e-02 -Si 8.170330e+00 5.439030e+00 8.207240e+00 -2.682840e-01 -4.348110e-01 -9.111570e-01 -Si 1.166060e-02 8.143380e+00 2.725270e+00 -5.385820e-01 2.253840e-01 -6.802110e-02 -Si 1.771760e-02 5.410120e+00 5.459220e+00 9.544440e-02 4.110860e-01 -6.376560e-01 -Si 2.721500e+00 8.145790e+00 5.465430e+00 -5.039050e-01 2.517900e-01 -5.609380e-01 -Si 4.582580e-03 2.685710e+00 8.153460e+00 4.803020e-01 3.728920e-01 -3.870560e-01 -Si 2.740030e+00 5.413190e+00 8.135700e+00 -2.596460e-01 5.118130e-01 4.192990e-01 -Si 5.409350e+00 8.146980e+00 8.129720e+00 1.505810e-01 2.729040e-03 1.991260e-01 -Si -4.666890e-02 8.146630e+00 8.175920e+00 6.600840e-01 -1.829010e-01 -5.911260e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968865e+02 stress="-5.909256e+02 -5.397294e+02 -6.441225e+02 -1.266625e+03 1.611969e+03 2.403791e+03" pbc="T T T" -Si 6.817470e+00 1.311160e+00 1.365520e+00 -7.022680e-01 2.842840e-01 -4.095690e-03 -Si 9.517050e+00 4.053500e+00 1.384190e+00 -7.925120e-01 4.596430e-01 -3.591910e-01 -Si 9.509460e+00 1.391780e+00 4.055890e+00 3.078170e-01 -2.780280e-01 7.063330e-02 -Si 1.374690e+00 1.369430e+00 1.336020e+00 -2.601200e-01 -2.931300e-01 4.555400e-01 -Si 4.054770e+00 4.047900e+00 1.345460e+00 -2.176670e-01 -1.274030e-01 2.722780e-01 -Si 6.741970e+00 6.773350e+00 1.355820e+00 6.449050e-01 -1.788140e-01 -1.411850e-01 -Si 9.505020e+00 9.521630e+00 1.326420e+00 1.882540e-01 -3.673900e-03 6.106030e-01 -Si 4.077780e+00 1.388180e+00 4.079240e+00 2.902550e-01 -7.926570e-01 -3.719490e-01 -Si 6.819550e+00 4.029570e+00 4.090710e+00 -3.592210e-01 5.012080e-01 1.660360e-01 -Si 9.481900e+00 6.786120e+00 4.122270e+00 4.069850e-01 -4.122460e-01 -8.799260e-01 -Si 6.804910e+00 1.372450e+00 6.778010e+00 1.208770e-01 1.812160e-01 2.302240e-01 -Si 9.536450e+00 4.086320e+00 6.786650e+00 -1.720730e-01 -2.377210e-01 7.431190e-01 -Si 9.515760e+00 1.377250e+00 9.502250e+00 -4.188380e-01 -3.200600e-01 2.869920e-01 -Si 1.347700e+00 6.768040e+00 1.344590e+00 -1.218270e-01 3.313030e-01 2.562180e-01 -Si 4.089490e+00 9.454380e+00 1.370560e+00 -3.063580e-01 4.581010e-01 -6.495380e-01 -Si 1.369080e+00 4.057210e+00 4.047990e+00 -2.373140e-01 5.790350e-01 2.436780e-01 -Si 4.054440e+00 6.797050e+00 4.057670e+00 2.136100e-01 3.049660e-02 2.287620e-01 -Si 6.771200e+00 9.481220e+00 3.991370e+00 2.303130e-01 -3.641840e-02 1.348810e+00 -Si 1.395580e+00 1.346360e+00 6.760970e+00 -2.842030e-01 8.579620e-01 1.079660e-01 -Si 4.110230e+00 4.104600e+00 6.804650e+00 -1.558280e-01 3.154050e-02 -4.966550e-01 -Si 6.808840e+00 6.772600e+00 6.789750e+00 -3.514660e-01 3.394250e-01 4.102870e-01 -Si 9.491170e+00 9.488300e+00 6.772800e+00 -3.978840e-03 1.544730e-01 -4.573430e-03 -Si 4.067670e+00 1.360930e+00 9.503610e+00 1.719360e-01 3.799240e-01 3.764790e-02 -Si 6.772890e+00 4.086480e+00 9.536890e+00 1.737240e-02 2.335550e-01 -8.848200e-04 -Si 9.492570e+00 6.782020e+00 9.510250e+00 1.522440e-01 1.122920e-01 5.381240e-01 -Si 1.345630e+00 9.519200e+00 4.089580e+00 7.455240e-02 -1.668160e-01 1.863080e-02 -Si 1.370300e+00 6.793030e+00 6.796580e+00 -4.490940e-01 9.168690e-03 3.902350e-01 -Si 4.045010e+00 9.514060e+00 6.792110e+00 3.193690e-01 3.679680e-01 5.290010e-02 -Si 1.335630e+00 4.099650e+00 9.513540e+00 1.736050e-01 -2.680670e-01 -4.568710e-01 -Si 4.043420e+00 6.803920e+00 9.533300e+00 3.258540e-01 -2.436990e-01 -5.648790e-01 -Si 6.792780e+00 9.530470e+00 9.470410e+00 -1.634890e-01 -7.130490e-01 2.318520e-01 -Si 1.366600e+00 9.482620e+00 9.512910e+00 6.944410e-03 4.982670e-01 -2.702360e-01 -Si 5.426540e+00 -1.918490e-02 -1.331800e-02 2.684860e-02 6.008330e-02 2.828060e-01 -Si 8.095160e+00 2.718400e+00 3.496030e-02 1.059230e+00 -1.815090e-01 -3.771630e-01 -Si 8.147590e+00 6.501650e-03 2.748050e+00 4.492140e-01 -2.552950e-01 -7.665660e-01 -Si 4.433700e-02 1.007120e-02 -1.033210e-02 -6.093350e-01 -2.135480e-02 -5.945060e-02 -Si 2.662720e+00 2.704310e+00 -3.401340e-02 8.372840e-01 3.267870e-01 2.863780e-01 -Si 5.372680e+00 5.417560e+00 1.961760e-02 4.049810e-01 2.085870e-01 -2.748370e-01 -Si 8.148720e+00 8.143610e+00 -5.486030e-04 -5.482450e-01 4.452040e-02 -1.398850e-01 -Si 2.720470e+00 -3.991360e-02 2.694750e+00 1.763940e-01 7.677440e-01 4.242000e-01 -Si 5.471130e+00 2.709100e+00 2.709800e+00 -4.285730e-01 -2.044330e-01 -1.044830e-01 -Si 8.108060e+00 5.400680e+00 2.736530e+00 6.132700e-01 4.518740e-01 -1.422110e-01 -Si 5.461630e+00 -1.239200e-02 5.437320e+00 -5.016200e-01 9.452420e-02 -4.665130e-01 -Si 8.218600e+00 2.717480e+00 5.430850e+00 -7.519070e-01 3.027340e-02 2.247960e-01 -Si 8.153260e+00 -7.341970e-03 8.127640e+00 1.557930e-01 4.515900e-01 6.921820e-02 -Si -1.656350e-02 5.422790e+00 1.760780e-02 -1.367910e-01 8.175470e-02 -1.564800e-01 -Si 2.702380e+00 8.128450e+00 4.958460e-03 1.345110e-02 1.387380e-01 2.334960e-01 -Si -1.141340e-03 2.743770e+00 2.692400e+00 4.101000e-01 -7.439860e-01 2.015410e-01 -Si 2.697880e+00 5.437880e+00 2.702210e+00 2.577370e-01 -3.168650e-01 -2.301060e-02 -Si 5.426910e+00 8.125640e+00 2.682190e+00 -2.718380e-01 -1.467600e-01 3.466670e-01 -Si -1.769020e-02 4.187270e-02 5.436180e+00 1.549280e-01 -5.585250e-01 -2.081350e-01 -Si 2.749000e+00 2.763270e+00 5.403100e+00 -1.321310e-01 -4.161640e-01 5.979890e-01 -Si 5.458600e+00 5.466540e+00 5.422430e+00 -1.506510e-01 -6.738500e-01 -1.541390e-01 -Si 8.120930e+00 8.113120e+00 5.421520e+00 -5.273170e-02 7.797380e-01 -6.952090e-02 -Si 2.710190e+00 5.218140e-02 8.157230e+00 6.221620e-02 -1.092760e+00 -1.090370e-01 -Si 5.438210e+00 2.760150e+00 8.165150e+00 1.246550e-01 -7.301060e-01 -2.022760e-01 -Si 8.163620e+00 5.446400e+00 8.192420e+00 -2.398010e-01 -5.622940e-01 -6.648960e-01 -Si 5.197010e-03 8.150820e+00 2.716340e+00 -4.405370e-01 -1.606310e-01 1.004010e-01 -Si 1.528930e-02 5.410310e+00 5.453960e+00 2.114260e-01 3.727650e-01 -4.722680e-01 -Si 2.713700e+00 8.148780e+00 5.463110e+00 -1.874820e-01 1.355630e-01 -6.517890e-01 -Si 2.044570e-02 2.689960e+00 8.152500e+00 8.674280e-02 5.355680e-01 -3.928380e-01 -Si 2.736550e+00 5.432740e+00 8.138150e+00 -3.875080e-01 1.715800e-01 4.275430e-01 -Si 5.395790e+00 8.152870e+00 8.123030e+00 4.798500e-01 -1.569920e-01 3.948480e-01 -Si -4.118160e-02 8.148770e+00 8.182210e+00 6.663900e-01 -1.682470e-01 -6.549380e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969711e+02 stress="-6.248008e+02 -5.610578e+02 -6.644885e+02 -1.063181e+03 1.682459e+03 2.347561e+03" pbc="T T T" -Si 6.819620e+00 1.321490e+00 1.364180e+00 -5.406680e-01 2.430580e-01 2.295820e-02 -Si 9.507810e+00 4.047400e+00 1.382970e+00 -4.193540e-01 6.532550e-01 -5.996340e-02 -Si 9.509860e+00 1.380100e+00 4.070780e+00 4.395510e-01 -2.942820e-01 -3.112400e-01 -Si 1.360000e+00 1.386030e+00 1.330120e+00 -8.585840e-02 -6.082470e-01 5.814740e-01 -Si 4.045960e+00 4.058430e+00 1.335940e+00 7.325280e-02 -4.086530e-01 4.947500e-01 -Si 6.724590e+00 6.763380e+00 1.365980e+00 8.546050e-01 -5.190930e-02 -2.292660e-01 -Si 9.483760e+00 9.500840e+00 1.330860e+00 4.964420e-01 3.596990e-01 3.565190e-01 -Si 4.083950e+00 1.379440e+00 4.070060e+00 1.020860e-01 -7.065600e-01 -2.039940e-01 -Si 6.820730e+00 4.027350e+00 4.099170e+00 -4.295870e-01 5.061770e-01 8.708990e-02 -Si 9.476370e+00 6.779600e+00 4.131030e+00 4.080590e-01 -9.665320e-02 -1.059000e+00 -Si 6.818590e+00 1.381720e+00 6.777720e+00 -8.173190e-02 -1.078130e-01 2.199750e-02 -Si 9.526430e+00 4.087760e+00 6.794330e+00 9.095910e-02 -3.295930e-01 3.725060e-01 -Si 9.512520e+00 1.386680e+00 9.490080e+00 -1.954310e-01 -5.086400e-01 3.690030e-01 -Si 1.360040e+00 6.759670e+00 1.335600e+00 -3.731550e-01 5.081590e-01 5.591920e-01 -Si 4.091710e+00 9.448780e+00 1.349560e+00 -4.118020e-01 6.963940e-01 -1.571850e-01 -Si 1.375890e+00 4.064290e+00 4.041060e+00 -2.459860e-01 3.589580e-01 4.925410e-01 -Si 4.070360e+00 6.782500e+00 4.059210e+00 -1.371980e-01 3.207060e-01 3.127810e-01 -Si 6.786610e+00 9.474240e+00 3.996840e+00 -1.103330e-01 1.972870e-01 1.104740e+00 -Si 1.380380e+00 1.362870e+00 6.767630e+00 1.310740e-01 3.560350e-01 7.953840e-02 -Si 4.095400e+00 4.115950e+00 6.802720e+00 9.115090e-04 -2.817810e-01 -1.696170e-01 -Si 6.810680e+00 6.781560e+00 6.789880e+00 -5.760050e-01 3.664640e-01 3.145190e-01 -Si 9.505800e+00 9.501190e+00 6.781150e+00 -1.806260e-01 -2.363960e-02 -1.729700e-01 -Si 4.075080e+00 1.362780e+00 9.499120e+00 2.118040e-02 1.441550e-01 2.083620e-01 -Si 6.778700e+00 4.080650e+00 9.538180e+00 1.041750e-01 2.411040e-01 -1.466200e-01 -Si 9.493890e+00 6.781130e+00 9.505220e+00 1.334550e-02 1.297050e-01 5.238070e-01 -Si 1.348800e+00 9.521420e+00 4.086620e+00 -1.670700e-02 -9.982700e-02 -1.768640e-01 -Si 1.369610e+00 6.799170e+00 6.800040e+00 -5.013430e-01 -1.044690e-02 1.935480e-01 -Si 4.060040e+00 9.510500e+00 6.789380e+00 -1.217090e-02 4.540190e-01 -7.066290e-02 -Si 1.333360e+00 4.096990e+00 9.515770e+00 3.581240e-01 -1.382570e-01 -3.329480e-01 -Si 4.038700e+00 6.801720e+00 9.519750e+00 3.836010e-01 -2.637520e-02 -1.810860e-01 -Si 6.784420e+00 9.519640e+00 9.490850e+00 -1.762050e-01 -4.962800e-01 -7.788480e-02 -Si 1.370700e+00 9.484930e+00 9.516410e+00 -7.625950e-02 4.141490e-01 -2.385690e-01 -Si 5.423200e+00 -1.241500e-02 -4.371640e-03 1.443130e-01 5.131400e-02 1.145120e-01 -Si 8.123260e+00 2.733070e+00 3.759170e-02 5.542520e-01 -4.732170e-01 -4.992030e-01 -Si 8.152260e+00 9.355920e-04 2.743580e+00 3.276730e-01 -1.679040e-01 -6.461610e-01 -Si 4.789130e-02 4.155860e-03 -1.198350e-02 -9.774700e-01 4.146700e-02 -1.779440e-02 -Si 2.667640e+00 2.692530e+00 -2.379830e-02 7.197830e-01 6.056210e-01 -2.217900e-02 -Si 5.383610e+00 5.412060e+00 1.210550e-02 1.013510e-01 2.845990e-01 -3.082930e-01 -Si 8.135800e+00 8.135680e+00 5.404610e-03 -5.245950e-01 -1.772410e-01 -1.422190e-01 -Si 2.715830e+00 -2.767630e-02 2.683210e+00 2.288340e-01 5.567530e-01 3.196550e-01 -Si 5.467390e+00 2.702750e+00 2.717430e+00 -4.134980e-01 9.621990e-02 -3.324510e-01 -Si 8.108960e+00 5.402990e+00 2.736830e+00 4.777860e-01 3.199350e-01 -6.646340e-02 -Si 5.464520e+00 -1.142840e-02 5.427580e+00 -2.905000e-01 1.036980e-01 -3.105990e-01 -Si 8.228410e+00 2.703310e+00 5.414260e+00 -8.307430e-01 3.263680e-01 5.999900e-01 -Si 8.144260e+00 -1.166510e-02 8.123920e+00 2.481480e-01 4.699770e-01 2.958830e-01 -Si -2.305640e-02 5.424610e+00 2.200040e-02 -7.825490e-02 -5.528500e-02 -2.508660e-01 -Si 2.694450e+00 8.142170e+00 1.247690e-02 2.155720e-01 -2.313000e-01 -1.096890e-01 -Si 4.439530e-03 2.738140e+00 2.707620e+00 1.399900e-01 -5.821190e-01 4.347260e-02 -Si 2.705610e+00 5.432390e+00 2.710110e+00 2.437170e-01 -1.711190e-01 -2.345370e-01 -Si 5.421770e+00 8.127940e+00 2.687240e+00 -1.823840e-01 -1.915780e-01 2.906160e-01 -Si -9.115730e-03 4.260440e-02 5.429900e+00 1.395870e-01 -5.232180e-01 1.321310e-02 -Si 2.749600e+00 2.752720e+00 5.409900e+00 -1.687560e-01 -2.167300e-01 3.749870e-01 -Si 5.446860e+00 5.463140e+00 5.436300e+00 1.858850e-01 -6.520430e-01 -2.602270e-01 -Si 8.112450e+00 8.130720e+00 5.421360e+00 3.494860e-01 5.152060e-01 1.528490e-01 -Si 2.713620e+00 3.464800e-02 8.166440e+00 4.361560e-02 -6.906690e-01 -3.930020e-01 -Si 5.444180e+00 2.740480e+00 8.167260e+00 1.612240e-02 -2.092770e-01 -3.588620e-01 -Si 8.154880e+00 5.449050e+00 8.172000e+00 -1.738530e-01 -5.451650e-01 -2.609130e-01 -Si -4.970760e-03 8.156910e+00 2.708270e+00 -2.320800e-01 -5.110120e-01 2.581740e-01 -Si 1.460720e-02 5.413660e+00 5.444740e+00 2.305380e-01 2.763560e-01 -1.782670e-01 -Si 2.704330e+00 8.152910e+00 5.455320e+00 1.720620e-01 -1.465150e-02 -5.768960e-01 -Si 3.700930e-02 2.698710e+00 8.148270e+00 -3.685110e-01 5.807640e-01 -2.662190e-01 -Si 2.729790e+00 5.453740e+00 8.144180e+00 -4.477050e-01 -2.075210e-01 3.208890e-01 -Si 5.386270e+00 8.157440e+00 8.119670e+00 7.074530e-01 -2.757230e-01 5.179630e-01 -Si -3.006950e-02 8.149510e+00 8.182990e+00 5.352360e-01 -9.287220e-02 -5.748230e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969560e+02 stress="-6.430470e+02 -6.200216e+02 -6.754831e+02 -4.614111e+02 1.107647e+03 1.637358e+03" pbc="T T T" -Si 6.817200e+00 1.333890e+00 1.363010e+00 -2.652590e-01 1.863900e-01 1.883910e-02 -Si 9.495040e+00 4.046780e+00 1.381220e+00 5.744960e-02 6.760810e-01 2.256110e-01 -Si 9.513940e+00 1.365920e+00 4.083060e+00 4.467510e-01 -2.794810e-01 -6.057330e-01 -Si 1.344580e+00 1.397490e+00 1.329110e+00 1.183120e-01 -8.115130e-01 5.490510e-01 -Si 4.037800e+00 4.065550e+00 1.330590e+00 3.931880e-01 -5.602480e-01 5.957490e-01 -Si 6.714440e+00 6.752950e+00 1.374210e+00 9.120540e-01 7.842850e-02 -2.614760e-01 -Si 9.466680e+00 9.483020e+00 1.338300e+00 6.919470e-01 5.669850e-01 2.158590e-02 -Si 4.090970e+00 1.364760e+00 4.059160e+00 -1.095800e-01 -4.487210e-01 7.256960e-03 -Si 6.818280e+00 4.029420e+00 4.108330e+00 -4.190160e-01 4.300030e-01 -7.722280e-02 -Si 9.474290e+00 6.772270e+00 4.130860e+00 3.329700e-01 2.432410e-01 -1.019670e+00 -Si 6.831550e+00 1.390050e+00 6.777630e+00 -3.101330e-01 -4.179620e-01 -1.776310e-01 -Si 9.517170e+00 4.086450e+00 6.805120e+00 3.077180e-01 -3.226350e-01 -1.154110e-01 -Si 9.507650e+00 1.391830e+00 9.481010e+00 1.051930e-01 -5.741700e-01 3.500220e-01 -Si 1.369220e+00 6.755580e+00 1.331320e+00 -5.543640e-01 5.693450e-01 7.522210e-01 -Si 4.090440e+00 9.449090e+00 1.327250e+00 -4.537230e-01 8.280260e-01 3.866520e-01 -Si 1.380620e+00 4.074390e+00 4.038300e+00 -1.909710e-01 5.002220e-02 6.596960e-01 -Si 4.085130e+00 6.770610e+00 4.063400e+00 -4.483160e-01 4.784600e-01 3.341860e-01 -Si 6.801110e+00 9.468950e+00 4.011650e+00 -4.103300e-01 4.158770e-01 6.663210e-01 -Si 1.366280e+00 1.382370e+00 6.775000e+00 4.951280e-01 -2.367920e-01 6.824230e-02 -Si 4.080560e+00 4.124900e+00 6.799370e+00 1.336340e-01 -5.628110e-01 1.998200e-01 -Si 6.807660e+00 6.793590e+00 6.792650e+00 -6.700960e-01 2.874590e-01 1.303230e-01 -Si 9.518930e+00 9.513910e+00 6.788070e+00 -2.932250e-01 -1.679030e-01 -2.722960e-01 -Si 4.082680e+00 1.365830e+00 9.496360e+00 -1.230740e-01 -1.461580e-01 3.049240e-01 -Si 6.785400e+00 4.076820e+00 9.538210e+00 1.744970e-01 1.552950e-01 -2.937210e-01 -Si 9.495310e+00 6.781340e+00 9.504590e+00 -1.391830e-01 1.224670e-01 3.577470e-01 -Si 1.351850e+00 9.522780e+00 4.082130e+00 -8.910130e-02 -4.162690e-02 -3.865530e-01 -Si 1.364720e+00 6.805220e+00 6.805110e+00 -4.132120e-01 -3.059390e-02 -8.262710e-02 -Si 4.075010e+00 9.510720e+00 6.786040e+00 -2.822730e-01 3.858710e-01 -1.985980e-01 -Si 1.334110e+00 4.093150e+00 9.515200e+00 4.672970e-01 -2.334180e-03 -1.349860e-01 -Si 4.037230e+00 6.799280e+00 9.504660e+00 3.757130e-01 1.736960e-01 2.172240e-01 -Si 6.774580e+00 9.504640e+00 9.510650e+00 -1.291290e-01 -1.580900e-01 -3.562840e-01 -Si 1.374140e+00 9.490750e+00 9.517900e+00 -1.735300e-01 2.463720e-01 -1.692320e-01 -Si 5.421070e+00 -5.209210e-03 5.525420e-03 2.304280e-01 3.584540e-02 -9.927550e-02 -Si 8.156020e+00 2.743740e+00 3.600320e-02 -8.229670e-02 -6.643310e-01 -5.271980e-01 -Si 8.159670e+00 -6.047610e-03 2.733660e+00 1.155300e-01 -4.590830e-02 -3.924650e-01 -Si 4.318150e-02 -1.417310e-03 -1.376820e-02 -1.162690e+00 8.471020e-02 5.085270e-02 -Si 2.678650e+00 2.685870e+00 -1.373040e-02 4.636900e-01 7.496750e-01 -2.710870e-01 -Si 5.395410e+00 5.408960e+00 2.010380e-03 -1.878670e-01 2.970510e-01 -2.517940e-01 -Si 8.118490e+00 8.126300e+00 1.017570e-02 -3.528130e-01 -3.045300e-01 -8.973260e-02 -Si 2.713110e+00 -1.075010e-02 2.674390e+00 2.154130e-01 2.164510e-01 1.874200e-01 -Si 5.460150e+00 2.697200e+00 2.722280e+00 -3.430630e-01 3.669990e-01 -4.459140e-01 -Si 8.113880e+00 5.408020e+00 2.736550e+00 2.449150e-01 1.385640e-01 1.307680e-02 -Si 5.464940e+00 -9.566350e-03 5.415240e+00 -3.496540e-02 1.235060e-01 -6.004280e-02 -Si 8.231190e+00 2.691890e+00 5.402730e+00 -7.736910e-01 5.623390e-01 8.493520e-01 -Si 8.137330e+00 -1.204210e-02 8.122710e+00 2.643370e-01 3.630680e-01 4.816980e-01 -Si -3.018280e-02 5.425980e+00 2.428030e-02 3.381210e-02 -1.632410e-01 -2.870560e-01 -Si 2.688330e+00 8.153960e+00 1.905600e-02 3.612690e-01 -5.180150e-01 -4.491970e-01 -Si 1.120400e-02 2.727610e+00 2.723200e+00 -1.563430e-01 -2.675660e-01 -1.209150e-01 -Si 2.715390e+00 5.425470e+00 2.716050e+00 1.721270e-01 2.588730e-02 -3.593460e-01 -Si 5.415100e+00 8.128650e+00 2.694760e+00 -3.445610e-02 -1.549190e-01 1.987900e-01 -Si 6.559620e-04 3.890220e-02 5.423740e+00 1.222510e-01 -4.044200e-01 2.421610e-01 -Si 2.748780e+00 2.740310e+00 5.419840e+00 -1.537860e-01 -1.152540e-02 5.606320e-02 -Si 5.436650e+00 5.454250e+00 5.447980e+00 4.370030e-01 -4.647900e-01 -2.966550e-01 -Si 8.106950e+00 8.152650e+00 5.422490e+00 7.095840e-01 1.175670e-01 3.381640e-01 -Si 2.717400e+00 1.131380e-02 8.172310e+00 1.315890e-02 -1.065290e-01 -6.054850e-01 -Si 5.450280e+00 2.719020e+00 8.166330e+00 -9.727280e-02 3.472330e-01 -4.548460e-01 -Si 8.144680e+00 5.447110e+00 8.149380e+00 -6.608680e-02 -3.955450e-01 1.962290e-01 -Si -1.709080e-02 8.158720e+00 2.702380e+00 3.342320e-02 -7.104110e-01 3.676520e-01 -Si 1.582970e-02 5.419360e+00 5.434010e+00 1.449960e-01 1.496590e-01 1.536510e-01 -Si 2.696390e+00 8.156930e+00 5.442670e+00 4.698430e-01 -1.455510e-01 -3.600370e-01 -Si 5.045460e-02 2.712350e+00 8.141810e+00 -7.591420e-01 4.759100e-01 -4.040990e-02 -Si 2.719260e+00 5.472990e+00 8.152900e+00 -4.075980e-01 -5.404920e-01 1.261100e-01 -Si 5.382710e+00 8.159700e+00 8.120680e+00 7.693140e-01 -3.111060e-01 5.369670e-01 -Si -1.445420e-02 8.149470e+00 8.178900e+00 2.736360e-01 2.143950e-02 -3.807670e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968688e+02 stress="-6.565650e+02 -7.082808e+02 -6.953955e+02 3.087744e+02 1.445323e+02 4.515710e+02" pbc="T T T" -Si 6.812530e+00 1.347890e+00 1.361980e+00 3.978360e-02 1.096620e-01 -1.295420e-02 -Si 9.482760e+00 4.051850e+00 1.381340e+00 5.191240e-01 5.288170e-01 4.203600e-01 -Si 9.521770e+00 1.349390e+00 4.090250e+00 3.221220e-01 -2.006940e-01 -7.364030e-01 -Si 1.330170e+00 1.402100e+00 1.332690e+00 2.963390e-01 -8.560130e-01 3.664520e-01 -Si 4.032970e+00 4.067970e+00 1.330240e+00 6.602940e-01 -5.466560e-01 5.445000e-01 -Si 6.712010e+00 6.743180e+00 1.380230e+00 8.018820e-01 1.797980e-01 -2.404890e-01 -Si 9.455440e+00 9.469940e+00 1.345950e+00 7.381760e-01 5.772710e-01 -2.962530e-01 -Si 4.097080e+00 1.346310e+00 4.048310e+00 -2.955390e-01 -6.696840e-02 2.088750e-01 -Si 6.812290e+00 4.035140e+00 4.116790e+00 -3.316190e-01 2.889820e-01 -2.802980e-01 -Si 9.475030e+00 6.766970e+00 4.122080e+00 2.080910e-01 5.096600e-01 -7.648170e-01 -Si 6.841860e+00 1.394830e+00 6.776060e+00 -5.140180e-01 -6.622450e-01 -2.961000e-01 -Si 9.510480e+00 4.082450e+00 6.814930e+00 4.270320e-01 -1.985010e-01 -5.847630e-01 -Si 9.503670e+00 1.392140e+00 9.474890e+00 3.866200e-01 -5.117630e-01 2.607830e-01 -Si 1.373710e+00 6.756280e+00 1.333390e+00 -6.272750e-01 5.033700e-01 7.730230e-01 -Si 4.085330e+00 9.456400e+00 1.308200e+00 -4.097720e-01 8.066650e-01 8.510970e-01 -Si 1.383740e+00 4.084920e+00 4.041110e+00 -1.069320e-01 -2.626360e-01 7.012010e-01 -Si 4.096140e+00 6.762720e+00 4.070400e+00 -6.425450e-01 4.876250e-01 2.797690e-01 -Si 6.812160e+00 9.467170e+00 4.032130e+00 -5.945920e-01 5.570560e-01 1.427730e-01 -Si 1.356330e+00 1.399880e+00 6.782950e+00 7.301750e-01 -7.538600e-01 6.114640e-02 -Si 4.066840e+00 4.129090e+00 6.797680e+00 2.248750e-01 -7.412930e-01 4.979380e-01 -Si 6.799020e+00 6.808020e+00 6.796510e+00 -5.864030e-01 1.116240e-01 -8.228990e-02 -Si 9.529590e+00 9.525230e+00 6.792730e+00 -3.309870e-01 -2.565590e-01 -2.665850e-01 -Si 4.089240e+00 1.367670e+00 9.496150e+00 -2.307470e-01 -3.837210e-01 2.914320e-01 -Si 6.793550e+00 4.074280e+00 9.535750e+00 1.830000e-01 1.695980e-02 -4.031700e-01 -Si 9.495560e+00 6.782590e+00 9.506970e+00 -2.617380e-01 8.759120e-02 1.012180e-01 -Si 1.354160e+00 9.523760e+00 4.074370e+00 -1.170150e-01 -2.242060e-02 -5.393790e-01 -Si 1.356360e+00 6.811010e+00 6.809460e+00 -2.042740e-01 -4.821430e-02 -3.594700e-01 -Si 4.087640e+00 9.514170e+00 6.781030e+00 -4.346330e-01 1.932390e-01 -2.842800e-01 -Si 1.338780e+00 4.089280e+00 9.513480e+00 4.507720e-01 1.163770e-01 7.822280e-02 -Si 4.038940e+00 6.798270e+00 9.491370e+00 3.071870e-01 2.932520e-01 5.310040e-01 -Si 6.763690e+00 9.488300e+00 9.527450e+00 -1.326690e-02 2.156400e-01 -5.513680e-01 -Si 1.376090e+00 9.498650e+00 9.517940e+00 -2.610430e-01 4.591510e-02 -9.067590e-02 -Si 5.420890e+00 2.294110e-03 1.458460e-02 2.720030e-01 6.065570e-03 -2.927520e-01 -Si 8.188080e+00 2.748810e+00 2.996120e-02 -6.974340e-01 -7.183540e-01 -4.518860e-01 -Si 8.168050e+00 -1.341950e-02 2.720410e+00 -1.339440e-01 8.386600e-02 -7.721520e-02 -Si 2.866800e-02 -6.273790e-03 -1.511570e-02 -1.094110e+00 1.123150e-01 1.202070e-01 -Si 2.693580e+00 2.685510e+00 -5.906490e-03 1.330960e-01 7.200120e-01 -4.030070e-01 -Si 5.405670e+00 5.408370e+00 -1.018450e-02 -3.934580e-01 2.383390e-01 -1.081810e-01 -Si 8.098220e+00 8.114400e+00 1.418730e-02 -6.583890e-02 -2.872940e-01 -2.147010e-02 -Si 2.712200e+00 7.996840e-03 2.667200e+00 1.421730e-01 -1.768560e-01 8.740530e-02 -Si 5.450000e+00 2.694720e+00 2.723410e+00 -2.088070e-01 5.287150e-01 -4.162940e-01 -Si 8.120880e+00 5.414230e+00 2.736380e+00 -2.941790e-02 -4.542010e-02 9.025370e-02 -Si 5.465030e+00 -6.650790e-03 5.402400e+00 1.750990e-01 1.331540e-01 2.193230e-01 -Si 8.227400e+00 2.685210e+00 5.398360e+00 -6.012900e-01 6.697940e-01 9.016580e-01 -Si 8.132630e+00 -9.361990e-03 8.125560e+00 2.221460e-01 1.708260e-01 5.738420e-01 -Si -3.698870e-02 5.426000e+00 2.414500e-02 1.873110e-01 -2.034370e-01 -2.535360e-01 -Si 2.685250e+00 8.161390e+00 2.186080e-02 4.208160e-01 -6.649080e-01 -6.721710e-01 -Si 1.667120e-02 2.714830e+00 2.737760e+00 -3.895660e-01 1.126120e-01 -2.654440e-01 -Si 2.726610e+00 5.418770e+00 2.718990e+00 4.632870e-02 2.197050e-01 -3.736020e-01 -Si 5.408150e+00 8.128080e+00 2.703970e+00 1.254490e-01 -4.649100e-02 8.401050e-02 -Si 1.147750e-02 3.175500e-02 5.419630e+00 1.046230e-01 -2.456280e-01 4.146490e-01 -Si 2.746690e+00 2.727760e+00 5.430270e+00 -8.656710e-02 1.445230e-01 -2.622190e-01 -Si 5.430090e+00 5.441450e+00 5.457160e+00 5.379900e-01 -1.673760e-01 -2.671140e-01 -Si 8.107430e+00 8.175560e+00 5.426450e+00 9.202170e-01 -3.239660e-01 4.204570e-01 -Si 2.721300e+00 -1.291390e-02 8.173090e+00 -2.219330e-02 5.073720e-01 -6.858090e-01 -Si 5.455570e+00 2.700470e+00 8.161570e+00 -1.887630e-01 7.879710e-01 -4.550540e-01 -Si 8.133940e+00 5.441840e+00 8.128400e+00 7.331410e-02 -1.579410e-01 5.866720e-01 -Si -2.893170e-02 8.154580e+00 2.699590e+00 2.881730e-01 -6.921660e-01 4.015510e-01 -Si 1.823950e-02 5.426350e+00 5.424560e+00 -2.088430e-02 2.396440e-02 4.270720e-01 -Si 2.692380e+00 8.159750e+00 5.426980e+00 6.235190e-01 -2.132830e-01 -6.361640e-02 -Si 5.750300e-02 2.729970e+00 8.135040e+00 -9.786380e-01 2.284560e-01 2.178180e-01 -Si 2.705300e+00 5.487680e+00 8.162680e+00 -2.600210e-01 -7.566210e-01 -1.088600e-01 -Si 5.385620e+00 8.159360e+00 8.126230e+00 6.450390e-01 -2.450460e-01 4.425050e-01 -Si 3.445540e-03 8.149630e+00 8.171590e+00 -7.943730e-02 1.391350e-01 -1.296920e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967965e+02 stress="-6.309274e+02 -7.308849e+02 -6.739409e+02 9.580978e+02 -7.886183e+02 -8.916212e+02" pbc="T T T" -Si 6.808160e+00 1.362800e+00 1.360830e+00 2.889170e-01 1.015400e-02 -5.490850e-02 -Si 9.474830e+00 4.061370e+00 1.384980e+00 8.394750e-01 2.599250e-01 4.729340e-01 -Si 9.532280e+00 1.331190e+00 4.091270e+00 8.974710e-02 -3.882340e-02 -6.667640e-01 -Si 1.318250e+00 1.399470e+00 1.339360e+00 4.078800e-01 -7.310960e-01 8.276160e-02 -Si 4.033730e+00 4.065800e+00 1.334460e+00 8.025420e-01 -3.780370e-01 3.580560e-01 -Si 6.716350e+00 6.734920e+00 1.384220e+00 5.473940e-01 2.364610e-01 -1.804530e-01 -Si 9.450430e+00 9.461680e+00 1.351120e+00 6.321680e-01 4.107020e-01 -5.086670e-01 -Si 4.100700e+00 1.327320e+00 4.039220e+00 -4.135640e-01 3.572130e-01 3.560970e-01 -Si 6.803490e+00 4.043320e+00 4.122860e+00 -1.891510e-01 1.112730e-01 -4.575800e-01 -Si 9.477560e+00 6.765950e+00 4.106850e+00 7.194830e-02 6.338830e-01 -3.508800e-01 -Si 6.847810e+00 1.394030e+00 6.772050e+00 -6.442870e-01 -7.669360e-01 -2.867680e-01 -Si 9.507370e+00 4.076820e+00 6.819830e+00 4.275630e-01 2.201610e-02 -9.032480e-01 -Si 9.502930e+00 1.388120e+00 9.471000e+00 5.467970e-01 -3.512820e-01 1.486890e-01 -Si 1.372910e+00 6.761240e+00 1.341960e+00 -5.766240e-01 3.304680e-01 6.022070e-01 -Si 4.076760e+00 9.470510e+00 1.296320e+00 -2.743360e-01 6.230810e-01 1.128460e+00 -Si 1.385930e+00 4.093240e+00 4.049850e+00 -3.249230e-02 -4.977520e-01 6.032160e-01 -Si 4.101740e+00 6.758930e+00 4.079760e+00 -6.779200e-01 3.780460e-01 1.564170e-01 -Si 6.818220e+00 9.470090e+00 4.053860e+00 -6.221670e-01 5.793780e-01 -3.461140e-01 -Si 1.352530e+00 1.411080e+00 6.791420e+00 7.863610e-01 -1.058160e+00 3.983550e-02 -Si 4.055020e+00 4.127020e+00 6.800140e+00 2.687920e-01 -7.742250e-01 6.297390e-01 -Si 6.785470e+00 6.823370e+00 6.799700e+00 -3.236050e-01 -1.198650e-01 -2.535550e-01 -Si 9.537460e+00 9.534380e+00 6.795170e+00 -3.060030e-01 -2.849440e-01 -1.533700e-01 -Si 4.093870e+00 1.366310e+00 9.498350e+00 -2.805650e-01 -4.839240e-01 1.697710e-01 -Si 6.803220e+00 4.071890e+00 9.529870e+00 1.071810e-01 -1.186100e-01 -4.442160e-01 -Si 9.493620e+00 6.784570e+00 9.510200e+00 -3.156980e-01 3.313280e-02 -1.640970e-01 -Si 1.355510e+00 9.524500e+00 4.062060e+00 -9.103840e-02 -5.481370e-02 -5.675030e-01 -Si 1.346300e+00 6.816390e+00 6.810780e+00 7.134370e-02 -6.179570e-02 -5.623220e-01 -Si 4.096630e+00 9.519240e+00 6.773630e+00 -4.505770e-01 -5.585170e-02 -2.909740e-01 -Si 1.347230e+00 4.086390e+00 9.512400e+00 2.965030e-01 2.024850e-01 2.464950e-01 -Si 4.043250e+00 6.799690e+00 9.482520e+00 1.964340e-01 2.923990e-01 6.854810e-01 -Si 6.752720e+00 9.473770e+00 9.539590e+00 1.568890e-01 5.338830e-01 -6.301380e-01 -Si 1.375820e+00 9.506970e+00 9.517190e+00 -3.167900e-01 -1.265520e-01 -2.462310e-02 -Si 5.423020e+00 9.837110e-03 2.118570e-02 2.639820e-01 -4.085260e-02 -4.081330e-01 -Si 8.214290e+00 2.747820e+00 2.009880e-02 -1.139560e+00 -6.317120e-01 -2.919260e-01 -Si 8.175290e+00 -2.008610e-02 2.706480e+00 -3.630230e-01 1.929480e-01 2.158120e-01 -Si 4.947750e-03 -1.017730e-02 -1.544860e-02 -7.608020e-01 1.232280e-01 1.649630e-01 -Si 2.709660e+00 2.691220e+00 -1.446210e-03 -1.960010e-01 5.185540e-01 -3.992120e-01 -Si 5.412640e+00 5.409770e+00 -2.326750e-02 -4.680150e-01 1.192050e-01 9.233280e-02 -Si 8.077430e+00 8.100140e+00 1.799740e-02 2.759530e-01 -1.244490e-01 2.302440e-02 -Si 2.712480e+00 2.525320e-02 2.660820e+00 2.732810e-02 -5.306650e-01 5.720920e-02 -Si 5.438110e+00 2.696680e+00 2.721050e+00 -1.842970e-02 5.373460e-01 -2.607580e-01 -Si 8.127660e+00 5.420090e+00 2.736990e+00 -2.717280e-01 -1.872830e-01 1.539470e-01 -Si 5.466530e+00 -2.613240e-03 5.391410e+00 2.663390e-01 1.128760e-01 4.531120e-01 -Si 8.218500e+00 2.684170e+00 5.401570e+00 -3.570920e-01 6.107820e-01 7.352270e-01 -Si 8.129830e+00 -5.232230e-03 8.133260e+00 1.559270e-01 -4.609430e-02 5.395290e-01 -Si -4.217840e-02 5.424330e+00 2.187640e-02 3.504910e-01 -1.563460e-01 -1.584180e-01 -Si 2.685710e+00 8.163240e+00 1.903490e-02 3.825240e-01 -6.490980e-01 -6.972390e-01 -Si 1.888820e-02 2.702990e+00 2.750070e+00 -4.896940e-01 4.547010e-01 -3.669820e-01 -Si 2.738210e+00 5.413910e+00 2.718790e+00 -1.171610e-01 3.565220e-01 -2.823740e-01 -Si 5.402250e+00 8.127150e+00 2.713890e+00 2.519700e-01 1.000080e-01 -4.077730e-02 -Si 2.319770e-02 2.249580e-02 5.418990e+00 8.677160e-02 -8.945430e-02 4.795260e-01 -Si 2.743870e+00 2.716400e+00 5.438510e+00 1.206690e-02 2.218180e-01 -4.867140e-01 -Si 5.428030e+00 5.427230e+00 5.464080e+00 4.645180e-01 1.543470e-01 -1.906760e-01 -Si 8.115660e+00 8.195720e+00 5.433930e+00 9.155870e-01 -7.124530e-01 3.688820e-01 -Si 2.725020e+00 -3.287960e-02 8.168080e+00 -4.613390e-02 9.883470e-01 -6.092490e-01 -Si 5.459260e+00 2.688520e+00 8.152980e+00 -2.372180e-01 9.942710e-01 -3.453480e-01 -Si 8.123830e+00 5.435220e+00 8.112330e+00 2.218830e-01 1.029860e-01 8.086610e-01 -Si -3.834900e-02 8.144660e+00 2.700180e+00 4.716360e-01 -4.595580e-01 3.466380e-01 -Si 2.044990e-02 5.433570e+00 5.418690e+00 -2.143010e-01 -7.132300e-02 5.670390e-01 -Si 2.693590e+00 8.160790e+00 5.410750e+00 5.976740e-01 -1.989810e-01 2.314470e-01 -Si 5.631190e-02 2.749490e+00 8.130100e+00 -9.673590e-01 -1.153910e-01 4.289290e-01 -Si 2.689170e+00 5.495980e+00 8.171540e+00 -2.592290e-02 -8.175100e-01 -3.258660e-01 -Si 5.393960e+00 8.156990e+00 8.135510e+00 3.625900e-01 -8.988280e-02 2.502930e-01 -Si 2.064440e-02 8.150960e+00 8.163160e+00 -4.579170e-01 2.212860e-01 1.131250e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967866e+02 stress="-5.315983e+02 -6.124562e+02 -5.525675e+02 1.256201e+03 -1.335022e+03 -1.965916e+03" pbc="T T T" -Si 6.806180e+00 1.377790e+00 1.359230e+00 4.190290e-01 -1.104810e-01 -8.120640e-02 -Si 9.473950e+00 4.073090e+00 1.392560e+00 9.256510e-01 -5.587330e-02 3.663010e-01 -Si 9.543530e+00 1.312710e+00 4.086680e+00 -2.001870e-01 1.969460e-01 -4.168940e-01 -Si 1.309770e+00 1.390670e+00 1.346710e+00 4.369240e-01 -4.660360e-01 -2.276650e-01 -Si 4.041260e+00 4.060470e+00 1.341710e+00 7.725550e-01 -1.058630e-01 9.285070e-02 -Si 6.725340e+00 6.728660e+00 1.386670e+00 2.054740e-01 2.494000e-01 -1.032270e-01 -Si 9.450770e+00 9.456880e+00 1.352040e+00 4.071090e-01 1.417640e-01 -5.600830e-01 -Si 4.100830e+00 1.311350e+00 4.033140e+00 -4.379500e-01 7.275180e-01 4.223420e-01 -Si 6.793080e+00 4.052440e+00 4.125070e+00 -2.339860e-02 -6.881940e-02 -5.467250e-01 -Si 9.480720e+00 6.770260e+00 4.088650e+00 -3.699610e-02 5.870250e-01 1.280890e-01 -Si 6.848310e+00 1.386770e+00 6.765680e+00 -6.651010e-01 -6.941590e-01 -1.400060e-01 -Si 9.507850e+00 4.071400e+00 6.817150e+00 3.143740e-01 2.816950e-01 -9.777780e-01 -Si 9.506750e+00 1.381120e+00 9.468400e+00 5.159440e-01 -1.442710e-01 6.453030e-02 -Si 1.367230e+00 6.768980e+00 1.355580e+00 -4.106760e-01 9.334000e-02 2.709570e-01 -Si 4.065900e+00 9.489890e+00 1.293960e+00 -6.225930e-02 3.042780e-01 1.157860e+00 -Si 1.387820e+00 4.097390e+00 4.063680e+00 2.303420e-03 -6.006920e-01 3.845690e-01 -Si 4.101630e+00 6.758350e+00 4.090420e+00 -5.580320e-01 2.090400e-01 -1.025600e-02 -Si 6.819050e+00 9.477900e+00 4.072710e+00 -4.963660e-01 4.693160e-01 -6.969960e-01 -Si 1.355350e+00 1.413400e+00 6.800200e+00 6.583220e-01 -1.080920e+00 -9.907550e-03 -Si 4.045480e+00 4.118410e+00 6.807860e+00 2.736920e-01 -6.553740e-01 5.506940e-01 -Si 6.769240e+00 6.837690e+00 6.800770e+00 6.599520e-02 -3.538310e-01 -3.297710e-01 -Si 9.542720e+00 9.541130e+00 6.796350e+00 -2.451450e-01 -2.630700e-01 3.259200e-02 -Si 4.096130e+00 1.360910e+00 9.501970e+00 -2.644780e-01 -4.086990e-01 -2.296440e-02 -Si 6.813750e+00 4.068530e+00 9.520230e+00 -4.554020e-02 -1.975550e-01 -4.022210e-01 -Si 9.489020e+00 6.786830e+00 9.512090e+00 -2.801110e-01 -2.688990e-02 -3.576180e-01 -Si 1.356110e+00 9.524740e+00 4.044990e+00 -1.969290e-02 -1.299060e-01 -4.307160e-01 -Si 1.336840e+00 6.821240e+00 6.807360e+00 3.381980e-01 -7.029160e-02 -6.380460e-01 -Si 4.101840e+00 9.523840e+00 6.763790e+00 -3.530520e-01 -2.789860e-01 -2.034790e-01 -Si 1.358150e+00 4.085200e+00 9.513370e+00 3.802650e-02 2.450530e-01 3.255890e-01 -Si 4.049240e+00 6.803540e+00 9.479430e+00 6.683290e-02 1.670340e-01 6.503600e-01 -Si 6.743110e+00 9.463740e+00 9.546410e+00 3.466950e-01 7.267690e-01 -5.852020e-01 -Si 1.372870e+00 9.514260e+00 9.516210e+00 -3.234050e-01 -2.205250e-01 1.574880e-02 -Si 5.427370e+00 1.702010e-02 2.436090e-02 2.083950e-01 -1.001350e-01 -4.132660e-01 -Si 8.230900e+00 2.741480e+00 7.762710e-03 -1.308810e+00 -4.266940e-01 -8.477220e-02 -Si 8.179460e+00 -2.512570e-02 2.694340e+00 -5.193190e-01 2.601740e-01 4.161880e-01 -Si -2.515800e-02 -1.303840e-02 -1.439360e-02 -2.207830e-01 1.118010e-01 1.696300e-01 -Si 2.724110e+00 2.701280e+00 -3.313030e-04 -4.529070e-01 1.904430e-01 -2.794580e-01 -Si 5.415690e+00 5.412180e+00 -3.555220e-02 -3.952840e-01 -3.253240e-02 2.999250e-01 -Si 8.059000e+00 8.084880e+00 2.196680e-02 6.001010e-01 1.373630e-01 1.441710e-02 -Si 2.712980e+00 3.804080e-02 2.654980e+00 -1.017260e-01 -7.606820e-01 1.029730e-01 -Si 5.426070e+00 2.703140e+00 2.716510e+00 2.015920e-01 3.943230e-01 -3.675450e-02 -Si 8.132160e+00 5.424390e+00 2.738890e+00 -4.153820e-01 -2.574790e-01 1.874050e-01 -Si 5.470220e+00 2.365500e-03 5.384240e+00 2.062400e-01 5.357710e-02 5.796070e-01 -Si 8.206540e+00 2.688250e+00 5.410960e+00 -9.520640e-02 3.930680e-01 3.811410e-01 -Si 8.128370e+00 -1.472360e-03 8.145490e+00 9.948930e-02 -2.271670e-01 3.735940e-01 -Si -4.438430e-02 5.421380e+00 1.827310e-02 4.762840e-01 -2.727930e-02 -2.740490e-02 -Si 2.689390e+00 8.159620e+00 1.038220e-02 2.541890e-01 -4.793740e-01 -4.979910e-01 -Si 1.701820e-02 2.694960e+00 2.759270e+00 -4.247580e-01 6.694740e-01 -4.096930e-01 -Si 2.748790e+00 5.412050e+00 2.716230e+00 -2.901900e-01 3.979610e-01 -1.149450e-01 -Si 5.398470e+00 8.127060e+00 2.723470e+00 3.145240e-01 2.387420e-01 -1.578850e-01 -Si 3.565780e-02 1.244430e-02 5.422380e+00 6.099220e-02 3.358970e-02 4.172380e-01 -Si 2.741150e+00 2.706890e+00 5.442690e+00 1.086340e-01 2.235410e-01 -5.531250e-01 -Si 5.429850e+00 5.414290e+00 5.469370e+00 2.403390e-01 4.136380e-01 -9.664350e-02 -Si 8.131600e+00 8.209860e+00 5.444480e+00 6.882650e-01 -9.579600e-01 1.938800e-01 -Si 2.728350e+00 -4.454230e-02 8.157940e+00 -4.534700e-02 1.211460e+00 -3.940070e-01 -Si 5.460950e+00 2.684900e+00 8.141490e+00 -2.369290e-01 9.155280e-01 -1.398650e-01 -Si 8.115610e+00 5.429460e+00 8.103050e+00 3.523290e-01 3.212140e-01 8.113970e-01 -Si -4.379330e-02 8.130890e+00 2.703700e+00 5.471040e-01 -8.027340e-02 2.062450e-01 -Si 2.084810e-02 5.440210e+00 5.417560e+00 -3.681750e-01 -1.166630e-01 5.364920e-01 -Si 2.699830e+00 8.160180e+00 5.396450e+00 4.112030e-01 -1.128920e-01 4.484810e-01 -Si 4.697930e-02 2.768000e+00 8.128770e+00 -7.237770e-01 -4.795960e-01 5.262370e-01 -Si 2.672850e+00 5.497380e+00 8.177650e+00 2.521160e-01 -7.245500e-01 -4.728630e-01 -Si 5.405350e+00 8.153870e+00 8.146890e+00 -7.570740e-03 1.132410e-01 -4.514820e-04 -Si 3.395020e-02 8.154140e+00 8.155660e+00 -7.803700e-01 2.372010e-01 2.925550e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967963e+02 stress="-3.786594e+02 -3.838917e+02 -3.518136e+02 1.111561e+03 -1.356851e+03 -2.369522e+03" pbc="T T T" -Si 6.807700e+00 1.391820e+00 1.356950e+00 4.033010e-01 -2.432280e-01 -7.200650e-02 -Si 9.480820e+00 4.084350e+00 1.403180e+00 7.546650e-01 -3.413400e-01 1.217880e-01 -Si 9.553060e+00 1.295950e+00 4.078590e+00 -4.782100e-01 4.638420e-01 -6.027960e-02 -Si 1.305000e+00 1.377920e+00 1.352150e+00 3.897410e-01 -1.241510e-01 -4.828810e-01 -Si 4.055300e+00 4.054240e+00 1.349760e+00 5.604780e-01 1.923120e-01 -1.745590e-01 -Si 6.736080e+00 6.724530e+00 1.388220e+00 -1.465830e-01 2.331010e-01 -3.275830e-02 -Si 9.454560e+00 9.453300e+00 1.348270e+00 1.261700e-01 -1.253880e-01 -4.401890e-01 -Si 4.097270e+00 1.301540e+00 4.030610e+00 -3.660640e-01 9.589480e-01 4.026760e-01 -Si 6.782460e+00 4.061000e+00 4.122670e+00 1.322580e-01 -2.179970e-01 -5.082920e-01 -Si 9.483600e+00 6.779490e+00 4.071520e+00 -9.373630e-02 3.831820e-01 5.632680e-01 -Si 6.843180e+00 1.373660e+00 6.758170e+00 -5.631250e-01 -4.567080e-01 1.124100e-01 -Si 9.510970e+00 4.068370e+00 6.806270e+00 1.164760e-01 5.008500e-01 -7.813730e-01 -Si 9.514850e+00 1.372870e+00 9.466400e+00 2.874510e-01 5.234520e-02 4.412570e-02 -Si 1.358090e+00 6.777530e+00 1.371470e+00 -1.602200e-01 -1.501410e-01 -1.414480e-01 -Si 4.054530e+00 9.511820e+00 1.301360e+00 1.894010e-01 -9.388090e-02 9.374130e-01 -Si 1.389690e+00 4.096480e+00 4.080760e+00 -1.504570e-02 -5.535400e-01 9.089860e-02 -Si 4.096810e+00 6.759570e+00 4.101000e+00 -3.269540e-01 4.720920e-02 -1.848330e-01 -Si 6.815690e+00 9.489650e+00 4.085730e+00 -2.603690e-01 2.430040e-01 -8.452720e-01 -Si 1.363720e+00 1.406620e+00 6.808890e+00 3.884590e-01 -8.337080e-01 -8.778930e-02 -Si 4.038270e+00 4.104250e+00 6.820180e+00 2.572760e-01 -4.144180e-01 2.811900e-01 -Si 6.753590e+00 6.849010e+00 6.799100e+00 4.841710e-01 -5.413280e-01 -2.934350e-01 -Si 9.545890e+00 9.545630e+00 6.797820e+00 -1.783090e-01 -2.105400e-01 2.281750e-01 -Si 4.096170e+00 1.352130e+00 9.505380e+00 -1.920150e-01 -1.743410e-01 -2.270630e-01 -Si 6.823850e+00 4.063530e+00 9.507200e+00 -2.413780e-01 -1.860250e-01 -2.802080e-01 -Si 9.482080e+00 6.788860e+00 9.510990e+00 -1.584370e-01 -8.025110e-02 -4.215980e-01 -Si 1.356550e+00 9.523850e+00 4.024340e+00 7.322320e-02 -2.201080e-01 -1.361460e-01 -Si 1.330230e+00 6.825490e+00 6.798570e+00 5.214160e-01 -7.190550e-02 -5.616850e-01 -Si 4.104060e+00 9.526120e+00 6.752280e+00 -1.978020e-01 -4.064230e-01 -3.324900e-02 -Si 1.369370e+00 4.086080e+00 9.517060e+00 -2.561040e-01 2.341470e-01 2.996000e-01 -Si 4.055810e+00 6.808760e+00 9.481810e+00 -5.988340e-02 -4.737420e-02 4.500680e-01 -Si 6.736460e+00 9.459840e+00 9.548290e+00 5.109420e-01 7.621620e-01 -4.365590e-01 -Si 1.367180e+00 9.519730e+00 9.515340e+00 -2.707370e-01 -2.169750e-01 2.421160e-02 -Si 5.433490e+00 2.334380e-02 2.406500e-02 1.141880e-01 -1.583300e-01 -3.097930e-01 -Si 8.236480e+00 2.731530e+00 -5.297970e-03 -1.186130e+00 -1.423320e-01 1.275630e-01 -Si 8.179260e+00 -2.796680e-02 2.685680e+00 -5.642030e-01 2.772050e-01 4.864100e-01 -Si -5.709490e-02 -1.495660e-02 -1.191210e-02 4.094810e-01 7.664580e-02 1.320650e-01 -Si 2.734750e+00 2.712960e+00 -1.569440e-03 -5.874660e-01 -1.828880e-01 -9.414310e-02 -Si 5.415440e+00 5.414310e+00 -4.529600e-02 -1.948750e-01 -1.779680e-01 4.587910e-01 -Si 8.045660e+00 8.070820e+00 2.601400e-02 8.377740e-01 4.204860e-01 -5.806720e-02 -Si 2.712620e+00 4.442140e-02 2.650070e+00 -2.117730e-01 -8.151240e-01 2.032760e-01 -Si 5.415760e+00 2.712910e+00 2.711640e+00 4.123630e-01 1.415340e-01 1.795380e-01 -Si 8.133200e+00 5.426530e+00 2.742370e+00 -4.251540e-01 -2.493840e-01 1.759330e-01 -Si 5.475570e+00 7.781040e-03 5.381940e+00 1.210180e-02 -3.792840e-02 5.672170e-01 -Si 8.193740e+00 2.695640e+00 5.423550e+00 1.291310e-01 7.395280e-02 -8.139460e-02 -Si 8.127780e+00 3.946800e-04 8.160860e+00 7.219010e-02 -3.272910e-01 1.019010e-01 -Si -4.256110e-02 5.418230e+00 1.443360e-02 5.163060e-01 1.522740e-01 1.024190e-01 -Si 2.695210e+00 8.151960e+00 -2.416110e-03 6.560140e-02 -1.972920e-01 -1.166120e-01 -Si 1.160680e-02 2.692560e+00 2.765000e+00 -2.118860e-01 7.064600e-01 -3.908160e-01 -Si 2.756890e+00 5.413530e+00 2.712700e+00 -4.381040e-01 3.310460e-01 8.125480e-02 -Si 5.397330e+00 8.128990e+00 2.731710e+00 3.031430e-01 3.252750e-01 -2.450400e-01 -Si 4.862640e-02 2.645940e-03 5.429280e+00 1.359070e-02 1.074890e-01 2.469820e-01 -Si 2.739340e+00 2.699260e+00 5.442240e+00 1.700730e-01 1.753850e-01 -4.436340e-01 -Si 5.433670e+00 5.404820e+00 5.473830e+00 -6.660480e-02 5.503210e-01 -1.671740e-02 -Si 8.153320e+00 8.215930e+00 5.456650e+00 2.890680e-01 -9.989520e-01 -5.811290e-02 -Si 2.731320e+00 -4.602150e-02 8.144480e+00 -2.079250e-02 1.127060e+00 -9.409870e-02 -Si 5.460640e+00 2.688960e+00 8.128830e+00 -1.998630e-01 5.842890e-01 1.187210e-01 -Si 8.110390e+00 5.426400e+00 8.100600e+00 4.394370e-01 4.470720e-01 6.101430e-01 -Si -4.462100e-02 8.116460e+00 2.708930e+00 5.078000e-01 3.384920e-01 5.350610e-03 -Si 1.815570e-02 5.445880e+00 5.420920e+00 -4.225580e-01 -1.094500e-01 3.435820e-01 -Si 2.709520e+00 8.158620e+00 5.385910e+00 1.269160e-01 1.254570e-02 5.365710e-01 -Si 3.155720e-02 2.782440e+00 8.131840e+00 -3.038640e-01 -7.750700e-01 4.755420e-01 -Si 2.658690e+00 5.492630e+00 8.179770e+00 5.196120e-01 -5.141090e-01 -5.196690e-01 -Si 5.416680e+00 8.151720e+00 8.158270e+00 -3.670170e-01 3.037390e-01 -2.554980e-01 -Si 4.064960e-02 8.159290e+00 8.150600e+00 -9.689410e-01 1.735120e-01 3.761370e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967491e+02 stress="-2.525864e+02 -1.667535e+02 -1.804888e+02 5.884244e+02 -9.329475e+02 -1.920530e+03" pbc="T T T" -Si 6.812590e+00 1.403770e+00 1.354080e+00 2.547030e-01 -3.706640e-01 -2.440090e-02 -Si 9.494040e+00 4.092750e+00 1.414800e+00 3.800100e-01 -5.329950e-01 -2.035040e-01 -Si 9.558550e+00 1.283140e+00 4.069990e+00 -6.676010e-01 6.947420e-01 2.976940e-01 -Si 1.303530e+00 1.364100e+00 1.353540e+00 2.877270e-01 2.127400e-01 -6.101570e-01 -Si 4.074040e+00 4.049630e+00 1.356350e+00 2.016100e-01 4.333550e-01 -3.708240e-01 -Si 6.745620e+00 6.722380e+00 1.389480e+00 -4.287160e-01 2.101960e-01 1.105220e-02 -Si 9.459450e+00 9.448710e+00 1.340820e+00 -1.336410e-01 -2.908030e-01 -1.849840e-01 -Si 4.090620e+00 1.299820e+00 4.031500e+00 -2.189170e-01 1.000600e+00 3.117840e-01 -Si 6.772950e+00 4.067730e+00 4.116000e+00 2.494990e-01 -3.112210e-01 -3.398070e-01 -Si 9.485720e+00 6.791930e+00 4.059120e+00 -9.379160e-02 7.757380e-02 8.550220e-01 -Si 6.833290e+00 1.356710e+00 6.751660e+00 -3.545430e-01 -1.177620e-01 4.012450e-01 -Si 9.515070e+00 4.069560e+00 6.788830e+00 -1.143950e-01 6.026230e-01 -3.659530e-01 -Si 9.525320e+00 1.365030e+00 9.464830e+00 -7.454540e-02 1.926950e-01 9.509310e-02 -Si 1.347600e+00 6.784820e+00 1.386160e+00 1.263460e-01 -3.371960e-01 -5.275610e-01 -Si 4.044780e+00 9.532940e+00 1.316680e+00 4.257310e-01 -4.963010e-01 5.264170e-01 -Si 1.391390e+00 4.090920e+00 4.098610e+00 -7.659550e-02 -3.758200e-01 -2.165750e-01 -Si 4.089210e+00 6.761240e+00 4.110000e+00 -5.296070e-02 -5.359090e-02 -3.344600e-01 -Si 6.810130e+00 9.503430e+00 4.091640e+00 1.930460e-02 -5.547790e-02 -7.793250e-01 -Si 1.375380e+00 1.392820e+00 6.816810e+00 5.326140e-02 -3.977910e-01 -1.783620e-01 -Si 4.033270e+00 4.086590e+00 6.834830e+00 2.380770e-01 -1.075020e-01 -1.024320e-01 -Si 6.742040e+00 6.855730e+00 6.794970e+00 8.168840e-01 -6.453500e-01 -1.645740e-01 -Si 9.547500e+00 9.548340e+00 6.801200e+00 -1.288090e-01 -1.514920e-01 3.611580e-01 -Si 4.094570e+00 1.341910e+00 9.506880e+00 -8.805780e-02 1.528700e-01 -3.766090e-01 -Si 6.831890e+00 4.057010e+00 9.491800e+00 -4.296740e-01 -8.215900e-02 -9.691190e-02 -Si 9.473830e+00 6.790220e+00 9.506380e+00 2.330660e-02 -1.199050e-01 -3.376580e-01 -Si 1.357620e+00 9.521090e+00 4.002590e+00 1.551170e-01 -2.885260e-01 2.596350e-01 -Si 1.328000e+00 6.829130e+00 6.785060e+00 5.699780e-01 -6.511800e-02 -3.385600e-01 -Si 4.104570e+00 9.525010e+00 6.740500e+00 -5.419680e-02 -4.002500e-01 1.835080e-01 -Si 1.378420e+00 4.088930e+00 9.523260e+00 -5.069640e-01 1.651080e-01 1.823720e-01 -Si 4.061880e+00 6.813550e+00 9.487980e+00 -1.653570e-01 -2.854980e-01 1.562410e-01 -Si 6.734150e+00 9.462380e+00 9.546450e+00 6.065630e-01 6.486180e-01 -2.279920e-01 -Si 1.359210e+00 9.523390e+00 9.514660e+00 -1.596690e-01 -1.361170e-01 1.580290e-03 -Si 5.440570e+00 2.832070e-02 2.116130e-02 -3.037290e-03 -1.982650e-01 -1.328160e-01 -Si 8.232040e+00 2.720380e+00 -1.728550e-02 -8.303310e-01 1.696530e-01 3.087980e-01 -Si 8.174300e+00 -2.846000e-02 2.681100e+00 -4.813840e-01 2.481860e-01 4.293770e-01 -Si -8.555450e-02 -1.622730e-02 -8.319080e-03 9.846640e-01 2.646160e-02 6.287910e-02 -Si 2.740450e+00 2.723100e+00 -3.617370e-03 -5.823590e-01 -5.022400e-01 8.960950e-02 -Si 5.413570e+00 5.414940e+00 -5.116660e-02 7.901670e-02 -2.772210e-01 5.240760e-01 -Si 8.039420e+00 8.060330e+00 2.952550e-02 9.378520e-01 6.413740e-01 -1.814390e-01 -Si 2.710490e+00 4.393100e-02 2.646910e+00 -2.715010e-01 -6.889250e-01 3.200900e-01 -Si 5.408960e+00 2.723860e+00 2.708260e+00 5.732900e-01 -1.523590e-01 3.205410e-01 -Si 8.130680e+00 5.426570e+00 2.747320e+00 -3.078080e-01 -1.791850e-01 1.163080e-01 -Si 5.480980e+00 1.286260e-02 5.384420e+00 -2.568210e-01 -1.406200e-01 4.238150e-01 -Si 8.181990e+00 2.703660e+00 5.435440e+00 2.682720e-01 -2.529890e-01 -5.321000e-01 -Si 8.127840e+00 -4.754580e-04 8.177070e+00 7.464020e-02 -3.246400e-01 -2.210370e-01 -Si -3.638720e-02 5.416390e+00 1.144630e-02 4.400180e-01 3.311440e-01 1.942050e-01 -Si 2.701590e+00 8.142640e+00 -1.615970e-02 -1.337300e-01 1.282960e-01 3.425370e-01 -Si 4.436200e-03 2.696090e+00 2.767400e+00 8.501350e-02 5.635340e-01 -3.244430e-01 -Si 2.761270e+00 5.417780e+00 2.709840e+00 -5.288600e-01 1.718460e-01 2.512380e-01 -Si 5.398760e+00 8.133650e+00 2.737890e+00 2.292770e-01 3.283860e-01 -2.826670e-01 -Si 6.168710e-02 -6.265040e-03 5.438260e+00 -6.796000e-02 1.316890e-01 1.682940e-02 -Si 2.738960e+00 2.693130e+00 5.438090e+00 1.739070e-01 1.113160e-01 -1.932520e-01 -Si 5.436930e+00 5.399970e+00 5.478110e+00 -3.625880e-01 5.454020e-01 2.372840e-02 -Si 8.177470e+00 8.213570e+00 5.468300e+00 -1.924270e-01 -8.238530e-01 -3.198340e-01 -Si 2.734110e+00 -3.801540e-02 8.130220e+00 1.228650e-02 7.716260e-01 2.186290e-01 -Si 5.458620e+00 2.697940e+00 8.117190e+00 -1.465900e-01 1.071350e-01 3.688300e-01 -Si 8.108900e+00 5.427090e+00 8.103290e+00 4.646060e-01 4.567830e-01 2.789120e-01 -Si -4.115520e-02 8.104880e+00 2.714210e+00 3.739410e-01 6.829640e-01 -2.091390e-01 -Si 1.192860e-02 5.450650e+00 5.427160e+00 -3.457930e-01 -6.560060e-02 4.059970e-02 -Si 2.720300e+00 8.157170e+00 5.379880e+00 -1.702970e-01 1.349080e-01 4.860830e-01 -Si 1.357860e-02 2.790320e+00 8.138910e+00 1.899230e-01 -9.264230e-01 2.850790e-01 -Si 2.648950e+00 5.483510e+00 8.177500e+00 7.199740e-01 -2.448350e-01 -4.656800e-01 -Si 5.424940e+00 8.152120e+00 8.167490e+00 -6.140300e-01 4.185630e-01 -4.602720e-01 -Si 3.916100e-02 8.165890e+00 8.148690e+00 -9.708450e-01 3.830510e-02 3.583660e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966334e+02 stress="-2.227110e+02 -7.512896e+01 -1.438753e+02 -1.272799e+02 -2.496346e+02 -7.712903e+02" pbc="T T T" -Si 6.819600e+00 1.412550e+00 1.351010e+00 2.029150e-02 -4.710440e-01 4.659690e-02 -Si 9.510450e+00 4.096670e+00 1.424670e+00 -8.779140e-02 -5.903300e-01 -5.285300e-01 -Si 9.558420e+00 1.276230e+00 4.063870e+00 -7.060200e-01 8.222360e-01 5.532290e-01 -Si 1.304510e+00 1.352050e+00 1.349810e+00 1.605750e-01 4.682500e-01 -5.643140e-01 -Si 4.094460e+00 4.048640e+00 1.359850e+00 -2.287220e-01 5.502700e-01 -4.465670e-01 -Si 6.751560e+00 6.722060e+00 1.390800e+00 -5.762240e-01 2.033900e-01 1.713760e-02 -Si 9.463260e+00 9.441750e+00 1.331830e+00 -3.057340e-01 -2.880970e-01 1.328230e-01 -Si 4.082110e+00 1.306560e+00 4.035030e+00 -3.487800e-02 8.461460e-01 1.781540e-01 -Si 6.765540e+00 4.071840e+00 4.106490e+00 3.094640e-01 -3.361310e-01 -7.640050e-02 -Si 9.487060e+00 6.805040e+00 4.053920e+00 -5.044040e-02 -2.457720e-01 9.369870e-01 -Si 6.820400e+00 1.338750e+00 6.748560e+00 -8.473360e-02 2.345600e-01 6.366000e-01 -Si 9.518210e+00 4.075810e+00 6.768320e+00 -3.127330e-01 5.406730e-01 1.485170e-01 -Si 9.535140e+00 1.358790e+00 9.464120e+00 -4.579040e-01 2.555010e-01 1.972470e-01 -Si 1.338180e+00 6.789300e+00 1.396420e+00 3.930030e-01 -4.188340e-01 -7.874430e-01 -Si 4.038630e+00 9.549850e+00 1.336460e+00 5.898450e-01 -8.208910e-01 3.129540e-02 -Si 1.392430e+00 4.082180e+00 4.114630e+00 -1.577620e-01 -1.186570e-01 -4.749630e-01 -Si 4.081130e+00 6.762510e+00 4.116170e+00 1.917210e-01 -6.596450e-02 -4.371730e-01 -Si 6.804710e+00 9.516740e+00 4.090970e+00 2.707470e-01 -3.606380e-01 -5.423780e-01 -Si 1.387520e+00 1.375640e+00 6.823200e+00 -2.616510e-01 1.023090e-01 -2.622120e-01 -Si 4.030320e+00 4.068000e+00 6.848590e+00 2.287630e-01 1.971470e-01 -4.953120e-01 -Si 6.737370e+00 6.856990e+00 6.789470e+00 9.742750e-01 -6.457270e-01 1.326880e-02 -Si 9.547990e+00 9.549730e+00 6.807600e+00 -1.089330e-01 -1.097920e-01 3.737400e-01 -Si 4.092220e+00 1.333000e+00 9.505220e+00 1.662210e-02 4.757490e-01 -4.176810e-01 -Si 6.836280e+00 4.049820e+00 9.475600e+00 -5.556430e-01 8.422310e-02 1.157270e-01 -Si 9.465790e+00 6.790560e+00 9.498950e+00 2.252080e-01 -1.413960e-01 -1.319910e-01 -Si 1.359990e+00 9.515890e+00 3.983080e+00 1.946380e-01 -3.020940e-01 6.690600e-01 -Si 1.330560e+00 6.832210e+00 6.768730e+00 4.727410e-01 -5.129570e-02 -6.655210e-03 -Si 4.104560e+00 9.520550e+00 6.730310e+00 1.819980e-02 -2.637970e-01 3.951340e-01 -Si 1.383190e+00 4.093160e+00 9.530990e+00 -6.502860e-01 4.760080e-02 8.997950e-03 -Si 4.066550e+00 6.815920e+00 9.495490e+00 -2.340910e-01 -4.729690e-01 -1.360750e-01 -Si 6.736990e+00 9.470410e+00 9.542660e+00 6.047450e-01 4.266230e-01 -1.751850e-02 -Si 1.349900e+00 9.525900e+00 9.513970e+00 -4.188190e-03 -2.772650e-02 -4.303910e-02 -Si 5.447620e+00 3.161680e-02 1.712800e-02 -1.238360e-01 -2.078030e-01 5.956130e-02 -Si 8.220550e+00 2.710660e+00 -2.666240e-02 -3.577890e-01 4.486590e-01 4.318300e-01 -Si 8.165290e+00 -2.684580e-02 2.680150e+00 -2.828370e-01 1.853480e-01 2.838670e-01 -Si -1.056910e-01 -1.727070e-02 -4.195460e-03 1.373460e+00 -2.361410e-02 -1.964160e-02 -Si 2.741240e+00 2.729020e+00 -4.942430e-03 -4.567780e-01 -6.804410e-01 2.087360e-01 -Si 5.412380e+00 5.413250e+00 -5.261700e-02 3.475530e-01 -3.005350e-01 4.772010e-01 -Si 8.041120e+00 8.055250e+00 3.146760e-02 8.786020e-01 7.355890e-01 -3.196400e-01 -Si 2.706060e+00 3.762450e-02 2.646490e+00 -2.606420e-01 -4.220650e-01 4.109530e-01 -Si 5.407020e+00 2.733540e+00 2.707550e+00 6.505090e-01 -4.092310e-01 3.478950e-01 -Si 8.125570e+00 5.425100e+00 2.753250e+00 -1.054460e-01 -7.780130e-02 1.845990e-02 -Si 5.484190e+00 1.674840e-02 5.390480e+00 -5.179230e-01 -2.268060e-01 1.941990e-01 -Si 8.172460e+00 2.709570e+00 5.442880e+00 2.946520e-01 -4.910700e-01 -8.346640e-01 -Si 8.128550e+00 -4.062980e-03 8.191390e+00 9.423830e-02 -2.233200e-01 -5.226770e-01 -Si -2.651660e-02 5.417350e+00 1.008310e-02 2.491710e-01 4.527750e-01 2.253370e-01 -Si 2.706850e+00 8.134400e+00 -2.700150e-02 -2.884030e-01 4.197950e-01 7.459160e-01 -Si -2.009900e-03 2.704370e+00 2.767030e+00 3.740370e-01 2.809410e-01 -2.376580e-01 -Si 2.761170e+00 5.423480e+00 2.709100e+00 -5.417470e-01 -3.834090e-02 3.483840e-01 -Si 5.402120e+00 8.141070e+00 2.741670e+00 1.216660e-01 2.391440e-01 -2.630080e-01 -Si 7.413640e-02 -1.407000e-02 5.447380e+00 -1.882380e-01 1.211770e-01 -2.171770e-01 -Si 2.740010e+00 2.687970e+00 5.432320e+00 1.132680e-01 6.439010e-02 1.203640e-01 -Si 5.437140e+00 5.399710e+00 5.482560e+00 -5.557590e-01 4.201660e-01 1.145060e-02 -Si 8.199980e+00 8.204260e+00 5.477260e+00 -6.554000e-01 -4.782240e-01 -5.243970e-01 -Si 2.737000e+00 -2.350090e-02 8.117800e+00 3.400410e-02 2.505840e-01 4.767320e-01 -Si 5.455340e+00 2.707830e+00 8.108670e+00 -9.369310e-02 -3.700490e-01 5.484390e-01 -Si 8.111350e+00 5.431620e+00 8.108360e+00 4.192600e-01 3.533700e-01 -7.294380e-02 -Si -3.451760e-02 8.099050e+00 2.717720e+00 1.842500e-01 8.626130e-01 -3.806290e-01 -Si 2.819340e-03 5.454850e+00 5.433720e+00 -1.473800e-01 -1.366630e-02 -2.861690e-01 -Si 2.729660e+00 8.156850e+00 5.377950e+00 -3.981540e-01 2.138860e-01 3.316070e-01 -Si -2.806770e-03 2.790380e+00 8.148350e+00 6.304530e-01 -8.989080e-01 3.766820e-03 -Si 2.645300e+00 5.472290e+00 8.171280e+00 8.055230e-01 1.746230e-02 -3.364660e-01 -Si 5.428070e+00 8.156030e+00 8.172820e+00 -6.751950e-01 4.129300e-01 -5.738060e-01 -Si 2.947640e-02 8.172790e+00 8.149810e+00 -7.745310e-01 -1.404800e-01 2.579140e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965300e+02 stress="-2.756168e+02 -1.288980e+02 -2.465705e+02 -7.896370e+02 4.947598e+02 6.546239e+02" pbc="T T T" -Si 6.826780e+00 1.417320e+00 1.348350e+00 -2.312340e-01 -5.255750e-01 1.150740e-01 -Si 9.526130e+00 4.095620e+00 1.430050e+00 -5.167590e-01 -5.012050e-01 -7.671960e-01 -Si 9.552350e+00 1.276280e+00 4.062370e+00 -5.703170e-01 8.055370e-01 6.364630e-01 -Si 1.306880e+00 1.343920e+00 1.341350e+00 4.231250e-02 5.929870e-01 -3.457300e-01 -Si 4.112940e+00 4.052270e+00 1.359610e+00 -6.343490e-01 5.096040e-01 -3.877290e-01 -Si 6.752690e+00 6.723500e+00 1.392250e+00 -5.543530e-01 2.255460e-01 -1.510110e-02 -Si 9.464530e+00 9.432440e+00 1.323960e+00 -3.535720e-01 -1.014730e-01 4.224330e-01 -Si 4.073300e+00 1.320450e+00 4.040080e+00 1.410320e-01 5.324740e-01 3.595780e-02 -Si 6.760750e+00 4.073100e+00 4.096330e+00 3.060370e-01 -2.938770e-01 2.204400e-01 -Si 9.487990e+00 6.816080e+00 4.056600e+00 1.426870e-02 -4.983780e-01 7.940230e-01 -Si 6.806790e+00 1.322760e+00 6.750830e+00 1.843830e-01 5.229720e-01 7.356550e-01 -Si 9.518730e+00 4.086590e+00 6.749050e+00 -4.178450e-01 3.142760e-01 6.164570e-01 -Si 9.541100e+00 1.354700e+00 9.465110e+00 -7.464940e-01 2.474550e-01 3.119670e-01 -Si 1.332090e+00 6.790260e+00 1.400050e+00 5.864510e-01 -3.775170e-01 -8.597430e-01 -Si 4.037460e+00 9.559820e+00 1.356540e+00 6.430330e-01 -9.951050e-01 -4.246470e-01 -Si 1.392120e+00 4.072430e+00 4.126650e+00 -2.266030e-01 1.480250e-01 -6.346090e-01 -Si 4.074640e+00 6.763270e+00 4.118620e+00 3.490770e-01 4.607040e-03 -4.826000e-01 -Si 6.801550e+00 9.526990e+00 4.085720e+00 4.285490e-01 -5.989450e-01 -2.183390e-01 -Si 1.397470e+00 1.359300e+00 6.827350e+00 -4.853140e-01 5.301850e-01 -3.264010e-01 -Si 4.029350e+00 4.051050e+00 6.858160e+00 2.337790e-01 4.357080e-01 -7.967110e-01 -Si 6.740920e+00 6.852770e+00 6.784080e+00 9.155030e-01 -5.416900e-01 1.885470e-01 -Si 9.547530e+00 9.550150e+00 6.817100e+00 -1.197370e-01 -1.030480e-01 2.416770e-01 -Si 4.090000e+00 1.328110e+00 9.500070e+00 9.526380e-02 6.951110e-01 -3.248550e-01 -Si 6.835980e+00 4.043360e+00 9.460370e+00 -5.748420e-01 2.630290e-01 3.166630e-01 -Si 9.459660e+00 6.789700e+00 9.490440e+00 4.039440e-01 -1.396820e-01 1.328690e-01 -Si 1.363980e+00 9.508150e+00 3.969260e+00 1.713990e-01 -2.420050e-01 9.995140e-01 -Si 1.337100e+00 6.834860e+00 6.752360e+00 2.616030e-01 -3.676720e-02 3.644320e-01 -Si 4.104630e+00 9.513890e+00 6.723460e+00 -9.855050e-03 -4.032480e-02 5.488900e-01 -Si 1.382490e+00 4.097780e+00 9.538780e+00 -6.498140e-01 -9.142500e-02 -1.776910e-01 -Si 4.069250e+00 6.814320e+00 9.501910e+00 -2.540440e-01 -5.487790e-01 -3.393720e-01 -Si 6.744940e+00 9.482070e+00 9.538670e+00 4.980750e-01 1.541540e-01 1.372600e-01 -Si 1.340570e+00 9.528150e+00 9.512910e+00 1.702180e-01 4.904580e-02 -9.240550e-02 -Si 5.453620e+00 3.315140e-02 1.357340e-02 -2.294070e-01 -1.850140e-01 2.066410e-01 -Si 8.205980e+00 2.704730e+00 -3.238450e-02 8.990920e-02 6.354860e-01 4.793210e-01 -Si 8.153900e+00 -2.365210e-02 2.681620e+00 -8.780470e-03 1.050530e-01 1.107350e-01 -Si -1.142230e-01 -1.850670e-02 -2.363760e-04 1.495820e+00 -5.970080e-02 -9.643430e-02 -Si 2.738150e+00 2.729240e+00 -4.548600e-03 -2.584660e-01 -6.707300e-01 2.256080e-01 -Si 5.414100e+00 5.409050e+00 -5.003900e-02 5.259910e-01 -2.359370e-01 3.329020e-01 -Si 8.050260e+00 8.056380e+00 3.068970e-02 6.734520e-01 6.757670e-01 -4.223520e-01 -Si 2.699460e+00 2.774270e-02 2.649550e+00 -1.740250e-01 -8.574660e-02 4.403350e-01 -Si 5.410590e+00 2.739770e+00 2.709750e+00 6.213670e-01 -5.610780e-01 2.603280e-01 -Si 8.119580e+00 5.422960e+00 2.759320e+00 1.225820e-01 2.210880e-02 -9.968450e-02 -Si 5.483020e+00 1.871540e-02 5.398200e+00 -6.877630e-01 -2.723600e-01 -5.474600e-02 -Si 8.165390e+00 2.711370e+00 5.443320e+00 2.136590e-01 -5.775800e-01 -8.856110e-01 -Si 8.130070e+00 -9.517910e-03 8.201290e+00 1.152220e-01 -5.149190e-02 -7.307690e-01 -Si -1.456230e-02 5.422130e+00 1.061060e-02 -1.966500e-02 4.717070e-01 1.944160e-01 -Si 2.709700e+00 8.129690e+00 -3.156290e-02 -3.562340e-01 6.109890e-01 9.740290e-01 -Si -5.314860e-03 2.715010e+00 2.764620e+00 5.638520e-01 -7.156190e-02 -1.585900e-01 -Si 2.756470e+00 5.428840e+00 2.711270e+00 -4.713960e-01 -2.430680e-01 3.481020e-01 -Si 5.406540e+00 8.150480e+00 2.743240e+00 1.669170e-02 7.457770e-02 -1.952330e-01 -Si 8.494560e-02 -2.084030e-02 5.454660e+00 -3.409560e-01 1.022770e-01 -4.059980e-01 -Si 2.742010e+00 2.683390e+00 5.427560e+00 -1.738250e-03 6.126860e-02 4.020260e-01 -Si 5.432710e+00 5.403020e+00 5.487070e+00 -5.825120e-01 2.245110e-01 -5.318970e-02 -Si 8.216940e+00 8.190900e+00 5.481780e+00 -1.007330e+00 -5.259780e-02 -6.226080e-01 -Si 2.740170e+00 -6.849710e-03 8.109400e+00 2.985130e-02 -2.921840e-01 6.340760e-01 -Si 5.451240e+00 2.714650e+00 8.104780e+00 -4.906460e-02 -7.103550e-01 6.154910e-01 -Si 8.117350e+00 5.439120e+00 8.112870e+00 3.073400e-01 1.628430e-01 -3.348950e-01 -Si -2.630410e-02 8.100480e+00 2.718030e+00 -1.469000e-02 8.290280e-01 -4.609930e-01 -Si -7.503420e-03 5.458920e+00 5.437880e+00 1.235770e-01 1.659240e-02 -5.369350e-01 -Si 2.735700e+00 8.158310e+00 5.378840e+00 -4.989370e-01 2.211440e-01 1.396000e-01 -Si -1.390190e-02 2.782830e+00 8.157810e+00 8.974990e-01 -7.077560e-01 -2.946020e-01 -Si 2.648480e+00 5.461160e+00 8.162200e+00 7.494210e-01 2.142950e-01 -1.713870e-01 -Si 5.425540e+00 8.163400e+00 8.173310e+00 -5.300800e-01 2.761950e-01 -5.753110e-01 -Si 1.325690e-02 8.178470e+00 8.153110e+00 -4.149850e-01 -3.215990e-01 1.105320e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965336e+02 stress="-3.412681e+02 -2.520627e+02 -3.974328e+02 -1.166764e+03 1.117523e+03 1.849703e+03" pbc="T T T" -Si 6.832010e+00 1.417620e+00 1.346660e+00 -4.267750e-01 -5.231560e-01 1.550940e-01 -Si 9.537490e+00 4.090360e+00 1.428970e+00 -7.941120e-01 -2.858770e-01 -8.504270e-01 -Si 9.541480e+00 1.283140e+00 4.066210e+00 -2.893210e-01 6.445670e-01 5.291640e-01 -Si 1.309640e+00 1.340790e+00 1.330010e+00 -3.264320e-02 5.731460e-01 -7.745700e-03 -Si 4.126050e+00 4.060170e+00 1.356120e+00 -9.232710e-01 3.193250e-01 -2.160310e-01 -Si 6.749160e+00 6.726900e+00 1.393540e+00 -3.665630e-01 2.722120e-01 -7.714730e-02 -Si 9.462850e+00 9.422370e+00 1.319630e+00 -2.746750e-01 2.292260e-01 5.994880e-01 -Si 4.065670e+00 1.338850e+00 4.045460e+00 2.685880e-01 1.305480e-01 -8.338770e-02 -Si 6.758540e+00 4.071880e+00 4.088050e+00 2.485010e-01 -1.976580e-01 4.779890e-01 -Si 9.489030e+00 6.822940e+00 4.065970e+00 7.773300e-02 -6.142260e-01 4.641370e-01 -Si 6.794710e+00 1.311190e+00 6.759280e+00 3.927700e-01 6.967210e-01 6.496700e-01 -Si 9.515750e+00 4.099970e+00 6.734960e+00 -3.933040e-01 -3.381690e-02 9.172200e-01 -Si 9.540770e+00 1.352690e+00 9.468760e+00 -8.553550e-01 1.934850e-01 3.925020e-01 -Si 1.330950e+00 6.788060e+00 1.396430e+00 6.644350e-01 -2.312020e-01 -7.329330e-01 -Si 4.041740e+00 9.561380e+00 1.373070e+00 5.748180e-01 -9.750920e-01 -7.348860e-01 -Si 1.389890e+00 4.063910e+00 4.133300e+00 -2.551760e-01 3.537890e-01 -6.719060e-01 -Si 4.071060e+00 6.764110e+00 4.116970e+00 3.878230e-01 1.216960e-01 -4.683110e-01 -Si 6.801970e+00 9.532200e+00 4.078580e+00 4.452050e-01 -7.072750e-01 9.477760e-02 -Si 1.403350e+00 1.347370e+00 6.828720e+00 -5.769610e-01 7.696860e-01 -3.635580e-01 -Si 4.030400e+00 4.037770e+00 6.861010e+00 2.492240e-01 5.647740e-01 -9.344230e-01 -Si 6.752190e+00 6.843970e+00 6.780270e+00 6.534570e-01 -3.511600e-01 3.119090e-01 -Si 9.546020e+00 9.549650e+00 6.828590e+00 -1.527100e-01 -1.359170e-01 -1.758340e-02 -Si 4.088560e+00 1.329050e+00 9.492220e+00 1.302460e-01 7.378060e-01 -1.102800e-01 -Si 6.830830e+00 4.039140e+00 9.447830e+00 -4.673510e-01 4.011910e-01 4.647350e-01 -Si 9.456960e+00 6.787660e+00 9.483050e+00 5.208320e-01 -1.108040e-01 3.770710e-01 -Si 1.369400e+00 9.498390e+00 3.963910e+00 8.145950e-02 -1.081990e-01 1.174910e+00 -Si 1.345850e+00 6.837180e+00 6.739090e+00 3.421050e-05 -3.258550e-02 6.865720e-01 -Si 4.104560e+00 9.506890e+00 6.721260e+00 -1.271220e-01 2.010700e-01 6.059820e-01 -Si 1.376300e+00 4.101630e+00 9.545060e+00 -5.015540e-01 -2.153510e-01 -3.398820e-01 -Si 4.069810e+00 6.808100e+00 9.505510e+00 -2.193470e-01 -4.811380e-01 -4.006030e-01 -Si 6.757100e+00 9.495060e+00 9.535800e+00 3.016540e-01 -1.082560e-01 1.951540e-01 -Si 1.332690e+00 9.530770e+00 9.511080e+00 3.310150e-01 4.830120e-02 -1.244970e-01 -Si 5.457670e+00 3.311480e-02 1.173020e-02 -3.047010e-01 -1.374620e-01 2.658030e-01 -Si 8.192060e+00 2.704160e+00 -3.404730e-02 3.877720e-01 6.881050e-01 4.467480e-01 -Si 8.142450e+00 -1.955520e-02 2.684070e+00 2.794540e-01 2.615200e-02 -2.593820e-02 -Si -1.101110e-01 -2.023930e-02 2.910300e-03 1.335990e+00 -7.314310e-02 -1.510340e-01 -Si 2.732850e+00 2.723830e+00 -2.291290e-03 -4.811270e-02 -4.795290e-01 1.396530e-01 -Si 5.420230e+00 5.402870e+00 -4.464080e-02 5.480880e-01 -9.192630e-02 1.343220e-01 -Si 8.065110e+00 8.063220e+00 2.634450e-02 3.678430e-01 4.789400e-01 -4.413870e-01 -Si 2.691410e+00 1.711410e-02 2.656330e+00 -2.089710e-02 2.362110e-01 3.897700e-01 -Si 5.419410e+00 2.741290e+00 2.714120e+00 4.779470e-01 -5.687910e-01 8.981730e-02 -Si 8.114620e+00 5.420990e+00 2.764530e+00 3.180240e-01 9.698910e-02 -2.171600e-01 -Si 5.476050e+00 1.838120e-02 5.405480e+00 -7.041730e-01 -2.651530e-01 -2.555000e-01 -Si 8.160100e+00 2.708330e+00 5.436360e+00 6.560480e-02 -5.001440e-01 -6.568760e-01 -Si 8.132570e+00 -1.539670e-02 8.205010e+00 1.252000e-01 1.460180e-01 -7.935730e-01 -Si -2.788210e-03 5.430870e+00 1.277430e-02 -3.039930e-01 3.668710e-01 1.164250e-01 -Si 2.709560e+00 8.130120e+00 -2.793750e-02 -3.195890e-01 6.580240e-01 9.532860e-01 -Si -3.894730e-03 2.725040e+00 2.760820e+00 5.900310e-01 -4.071550e-01 -1.043570e-01 -Si 2.747780e+00 5.432170e+00 2.716370e+00 -3.276030e-01 -3.842900e-01 2.527250e-01 -Si 5.411120e+00 8.160510e+00 2.743140e+00 -5.372070e-02 -1.274330e-01 -1.037250e-01 -Si 9.281530e-02 -2.671800e-02 5.458520e+00 -5.088700e-01 1.027930e-01 -5.112980e-01 -Si 2.743960e+00 2.679380e+00 5.426170e+00 -1.454290e-01 1.162050e-01 5.675850e-01 -Si 5.423400e+00 5.408250e+00 5.491090e+00 -4.256430e-01 2.113970e-02 -1.565500e-01 -Si 8.225370e+00 8.177060e+00 5.481050e+00 -1.176460e+00 3.421350e-01 -5.904180e-01 -Si 2.743560e+00 7.381600e-03 8.106360e+00 -5.221550e-03 -7.104610e-01 6.717660e-01 -Si 5.446720e+00 2.715530e+00 8.106080e+00 -1.454960e-02 -8.242400e-01 5.596090e-01 -Si 8.125960e+00 5.447990e+00 8.114620e+00 1.467170e-01 -7.160460e-02 -4.294290e-01 -Si -1.819100e-02 8.108880e+00 2.714460e+00 -1.777630e-01 5.846870e-01 -4.233320e-01 -Si -1.676470e-02 5.463110e+00 5.437550e+00 3.947770e-01 6.056340e-03 -6.278010e-01 -Si 2.737550e+00 8.161610e+00 5.380950e+00 -4.548070e-01 1.476000e-01 -1.556790e-02 -Si -1.747000e-02 2.769290e+00 8.164790e+00 9.125170e-01 -4.059600e-01 -5.330230e-01 -Si 2.657990e+00 5.451800e+00 8.151640e+00 5.549250e-01 3.071000e-01 -8.619080e-03 -Si 5.418570e+00 8.173060e+00 8.168930e+00 -2.186910e-01 3.613340e-02 -4.647020e-01 -Si -6.462830e-03 8.181430e+00 8.157350e+00 3.378010e-02 -4.596970e-01 -3.998840e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966514e+02 stress="-3.778524e+02 -3.534665e+02 -5.024381e+02 -1.115789e+03 1.450281e+03 2.416161e+03" pbc="T T T" -Si 6.833650e+00 1.413460e+00 1.346260e+00 -5.092940e-01 -4.605600e-01 1.515410e-01 -Si 9.542180e+00 4.082690e+00 1.420710e+00 -8.576180e-01 1.538760e-03 -7.461820e-01 -Si 9.528180e+00 1.295460e+00 4.074470e+00 6.344310e-02 3.767970e-01 2.643870e-01 -Si 1.312180e+00 1.342480e+00 1.318630e+00 -3.773070e-02 4.272480e-01 3.562200e-01 -Si 4.131360e+00 4.070740e+00 1.350820e+00 -1.029890e+00 2.626400e-02 1.757350e-02 -Si 6.742580e+00 6.732640e+00 1.394160e+00 -5.505240e-02 3.212000e-01 -1.535020e-01 -Si 9.458890e+00 9.414300e+00 1.320330e+00 -9.470090e-02 6.146380e-01 6.109770e-01 -Si 4.060290e+00 1.358370e+00 4.050160e+00 3.220950e-01 -2.695280e-01 -1.575360e-01 -Si 6.758450e+00 4.068990e+00 4.083790e+00 1.614620e-01 -6.967450e-02 6.279750e-01 -Si 9.490730e+00 6.824640e+00 4.079250e+00 1.205150e-01 -5.677710e-01 2.490650e-02 -Si 6.785930e+00 1.305490e+00 6.773180e+00 4.959720e-01 7.282160e-01 3.812350e-01 -Si 9.509490e+00 4.113030e+00 6.728580e+00 -2.396490e-01 -4.291980e-01 9.837400e-01 -Si 9.533260e+00 1.352340e+00 9.475720e+00 -7.439590e-01 1.222150e-01 3.956130e-01 -Si 1.335410e+00 6.783920e+00 1.386640e+00 6.047470e-01 -2.573670e-02 -4.415950e-01 -Si 4.050870e+00 9.554710e+00 1.383440e+00 4.005520e-01 -7.599770e-01 -8.357950e-01 -Si 1.385510e+00 4.058350e+00 4.134270e+00 -2.285340e-01 4.469440e-01 -5.949240e-01 -Si 4.070730e+00 6.765990e+00 4.111340e+00 3.088060e-01 2.298940e-01 -3.969690e-01 -Si 6.806100e+00 9.531440e+00 4.072180e+00 3.069070e-01 -6.515060e-01 3.143070e-01 -Si 1.404370e+00 1.341870e+00 6.827000e+00 -5.335290e-01 7.585490e-01 -3.649820e-01 -Si 4.033580e+00 4.029250e+00 6.855980e+00 2.631950e-01 5.718050e-01 -8.765890e-01 -Si 6.768970e+00 6.832180e+00 6.779070e+00 2.484330e-01 -1.098230e-01 3.451970e-01 -Si 9.543190e+00 9.547970e+00 6.839870e+00 -1.919610e-01 -1.961590e-01 -3.489550e-01 -Si 4.088200e+00 1.336190e+00 9.483470e+00 1.145550e-01 5.777850e-01 1.779740e-01 -Si 6.821750e+00 4.038300e+00 9.439230e+00 -2.481740e-01 4.592880e-01 5.316450e-01 -Si 9.458670e+00 6.784680e+00 9.478830e+00 5.474910e-01 -5.722710e-02 5.278260e-01 -Si 1.375480e+00 9.487730e+00 3.968520e+00 -6.142820e-02 7.963580e-02 1.152280e+00 -Si 1.354610e+00 6.839210e+00 6.731620e+00 -2.381820e-01 -5.108560e-02 8.782660e-01 -Si 4.103360e+00 9.501590e+00 6.724180e+00 -2.863110e-01 3.877850e-01 5.533380e-01 -Si 1.365900e+00 4.103670e+00 9.548470e+00 -2.362680e-01 -2.913800e-01 -4.518380e-01 -Si 4.068510e+00 6.797850e+00 9.505770e+00 -1.347560e-01 -2.749540e-01 -3.151330e-01 -Si 6.771810e+00 9.507160e+00 9.534520e+00 4.958240e-02 -3.103890e-01 1.436030e-01 -Si 1.327620e+00 9.533730e+00 9.508190e+00 4.456420e-01 -4.496100e-02 -1.199920e-01 -Si 5.459140e+00 3.190490e-02 1.209690e-02 -3.390490e-01 -7.996390e-02 2.235500e-01 -Si 8.181320e+00 2.709400e+00 -3.192180e-02 4.654200e-01 5.950490e-01 3.464250e-01 -Si 8.133360e+00 -1.521910e-02 2.686350e+00 5.137100e-01 -3.237420e-02 -7.829570e-02 -Si -9.469470e-02 -2.258070e-02 4.785300e-03 9.370680e-01 -5.923030e-02 -1.699270e-01 -Si 2.727110e+00 2.714390e+00 1.116200e-03 1.175520e-01 -1.606150e-01 -1.464450e-02 -Si 5.430940e+00 5.395940e+00 -3.808670e-02 3.897220e-01 1.034450e-01 -6.106670e-02 -Si 8.083090e+00 8.074110e+00 1.828810e-02 2.910380e-02 2.026740e-01 -3.498540e-01 -Si 2.683210e+00 8.448320e-03 2.666410e+00 1.753300e-01 4.663350e-01 2.638920e-01 -Si 5.432270e+00 2.738020e+00 2.719240e+00 2.318360e-01 -4.339860e-01 -1.103160e-01 -Si 8.112330e+00 5.419830e+00 2.767900e+00 4.349600e-01 1.361490e-01 -3.127960e-01 -Si 5.463160e+00 1.580570e-02 5.410630e+00 -5.444270e-01 -2.077430e-01 -3.591500e-01 -Si 8.155370e+00 2.701090e+00 5.423920e+00 -8.804070e-02 -2.891700e-01 -2.056330e-01 -Si 8.136140e+00 -2.003890e-02 8.202040e+00 1.154070e-01 3.192020e-01 -6.945370e-01 -Si 6.415800e-03 5.442680e+00 1.591940e-02 -5.312150e-01 1.499020e-01 1.220580e-02 -Si 2.706750e+00 8.136090e+00 -1.631070e-02 -1.857800e-01 5.467630e-01 6.736510e-01 -Si 2.460910e-03 2.731650e+00 2.756110e+00 4.326540e-01 -6.374080e-01 -7.770180e-02 -Si 2.736310e+00 5.432270e+00 2.723580e+00 -1.334660e-01 -4.178430e-01 8.854180e-02 -Si 5.415290e+00 8.169460e+00 2.742150e+00 -7.177220e-02 -3.209360e-01 -1.992690e-02 -Si 9.632320e-02 -3.168700e-02 5.458070e+00 -6.642100e-01 1.386000e-01 -5.080260e-01 -Si 2.744680e+00 2.676400e+00 5.429530e+00 -2.813780e-01 2.237940e-01 5.653230e-01 -Si 5.410540e+00 5.413700e+00 5.493760e+00 -1.210000e-01 -1.300240e-01 -2.734710e-01 -Si 8.223870e+00 8.166070e+00 5.475340e+00 -1.125290e+00 6.038290e-01 -4.316600e-01 -Si 2.746900e+00 1.567870e-02 8.109010e+00 -6.809050e-02 -8.959150e-01 5.953380e-01 -Si 5.442070e+00 2.709510e+00 8.112120e+00 1.215010e-02 -6.868290e-01 4.005220e-01 -Si 8.135810e+00 5.456250e+00 8.112830e+00 -3.060260e-02 -2.979710e-01 -3.338430e-01 -Si -1.155310e-02 8.122180e+00 2.707340e+00 -2.690680e-01 1.868290e-01 -2.688760e-01 -Si -2.268720e-02 5.467310e+00 5.431970e+00 5.938510e-01 -4.783140e-02 -5.186260e-01 -Si 2.735590e+00 8.166140e+00 5.383000e+00 -2.917930e-01 7.341730e-03 -7.815210e-02 -Si -1.338950e-02 2.752290e+00 8.167280e+00 6.654860e-01 -6.427150e-02 -6.483130e-01 -Si 2.672190e+00 5.445000e+00 8.140990e+00 2.584210e-01 2.864050e-01 1.251360e-01 -Si 5.409790e+00 8.183000e+00 8.160630e+00 1.688990e-01 -2.487850e-01 -2.621370e-01 -Si -2.589630e-02 8.180500e+00 8.161280e+00 4.772580e-01 -5.152910e-01 -1.522450e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967883e+02 stress="-3.973933e+02 -4.049620e+02 -5.367637e+02 -6.418350e+02 1.371037e+03 2.192522e+03" pbc="T T T" -Si 6.831020e+00 1.405390e+00 1.347140e+00 -4.557840e-01 -3.421600e-01 1.062420e-01 -Si 9.539660e+00 4.075030e+00 1.406170e+00 -7.089210e-01 2.810910e-01 -4.708450e-01 -Si 9.515410e+00 1.310980e+00 4.084950e+00 3.925560e-01 6.402610e-02 -8.560920e-02 -Si 1.314440e+00 1.347790e+00 1.310250e+00 3.393560e-02 1.981000e-01 6.440180e-01 -Si 4.127970e+00 4.081510e+00 1.345660e+00 -9.318880e-01 -2.949530e-01 2.447150e-01 -Si 6.735570e+00 6.741120e+00 1.393460e+00 3.071300e-01 3.397770e-01 -2.236050e-01 -Si 9.454150e+00 9.411470e+00 1.326160e+00 1.396230e-01 9.366570e-01 4.529430e-01 -Si 4.057610e+00 1.375650e+00 4.053540e+00 2.967380e-01 -5.784250e-01 -1.759600e-01 -Si 6.759750e+00 4.065500e+00 4.084820e+00 7.846140e-02 6.343670e-02 6.240910e-01 -Si 9.493440e+00 6.821570e+00 4.092730e+00 1.277050e-01 -3.797440e-01 -4.235040e-01 -Si 6.781320e+00 1.305940e+00 6.790260e+00 4.725570e-01 6.127030e-01 -1.197490e-02 -Si 9.501240e+00 4.122440e+00 6.730470e+00 1.998460e-03 -7.796730e-01 8.114410e-01 -Si 9.519500e+00 1.353040e+00 9.486000e+00 -4.256700e-01 5.725410e-02 2.982930e-01 -Si 1.344980e+00 6.779550e+00 1.373130e+00 4.150100e-01 1.772290e-01 -5.751200e-02 -Si 4.063390e+00 9.541620e+00 1.386790e+00 1.551750e-01 -3.948210e-01 -7.212480e-01 -Si 1.379200e+00 4.056530e+00 4.130180e+00 -1.487550e-01 4.096010e-01 -4.386720e-01 -Si 4.072990e+00 6.769790e+00 4.102340e+00 1.433880e-01 2.753230e-01 -2.763560e-01 -Si 6.812780e+00 9.525210e+00 4.068380e+00 4.547960e-02 -4.394170e-01 3.956520e-01 -Si 1.400880e+00 1.342720e+00 6.822170e+00 -3.883740e-01 5.119770e-01 -3.193020e-01 -Si 4.039010e+00 4.025570e+00 6.843540e+00 2.587570e-01 4.765770e-01 -6.346290e-01 -Si 6.787840e+00 6.819450e+00 6.780760e+00 -2.079740e-01 1.307950e-01 2.728140e-01 -Si 9.538720e+00 9.544610e+00 6.848170e+00 -2.171250e-01 -2.575360e-01 -6.722610e-01 -Si 4.088800e+00 1.348170e+00 9.476250e+00 5.227130e-02 2.466690e-01 4.676050e-01 -Si 6.810580e+00 4.041340e+00 9.435130e+00 3.117720e-02 4.222920e-01 5.120070e-01 -Si 9.465010e+00 6.781230e+00 9.479050e+00 4.716850e-01 9.406880e-03 5.417680e-01 -Si 1.381010e+00 9.477770e+00 3.982870e+00 -2.281220e-01 2.838600e-01 9.319920e-01 -Si 1.361400e+00 6.840780e+00 6.731570e+00 -3.898590e-01 -1.005150e-01 8.907440e-01 -Si 4.099730e+00 9.499530e+00 6.731790e+00 -4.203460e-01 4.648480e-01 4.086480e-01 -Si 1.353500e+00 4.103250e+00 9.548030e+00 8.165900e-02 -3.025480e-01 -5.005440e-01 -Si 4.066090e+00 6.785310e+00 9.503400e+00 -1.949810e-02 2.832750e-02 -1.246750e-01 -Si 6.786940e+00 9.516670e+00 9.534420e+00 -2.126320e-01 -4.214930e-01 3.390420e-03 -Si 1.326320e+00 9.536250e+00 9.504310e+00 4.900100e-01 -2.086140e-01 -7.184130e-02 -Si 5.457720e+00 3.000120e-02 1.432260e-02 -3.255640e-01 -3.231910e-02 9.662740e-02 -Si 8.174420e+00 2.719660e+00 -2.684970e-02 3.269270e-01 3.795270e-01 2.059720e-01 -Si 8.128610e+00 -1.113680e-02 2.688030e+00 6.373100e-01 -5.737280e-02 -3.021210e-02 -Si -7.133550e-02 -2.540900e-02 5.231860e-03 3.924850e-01 -1.461290e-02 -1.458400e-01 -Si 2.722320e+00 2.703600e+00 4.389400e-03 1.997630e-01 2.033880e-01 -1.808460e-01 -Si 5.444890e+00 5.389900e+00 -3.201500e-02 8.227940e-02 3.068260e-01 -1.979950e-01 -Si 8.101360e+00 8.086740e+00 7.301050e-03 -2.673920e-01 -6.969020e-02 -1.556930e-01 -Si 2.676520e+00 3.682940e-03 2.678710e+00 3.773640e-01 5.505590e-01 8.848250e-02 -Si 5.447070e+00 2.731110e+00 2.723440e+00 -8.150570e-02 -1.983210e-01 -2.812560e-01 -Si 8.113700e+00 5.419810e+00 2.768610e+00 4.460720e-01 1.399000e-01 -3.682260e-01 -Si 5.445700e+00 1.147200e-02 5.412780e+00 -2.350260e-01 -1.138390e-01 -3.463320e-01 -Si 8.149930e+00 2.691420e+00 5.409780e+00 -1.866700e-01 -2.235640e-03 3.436280e-01 -Si 8.140670e+00 -2.198820e-02 8.193200e+00 8.009690e-02 4.246650e-01 -4.588860e-01 -Si 1.114420e-02 5.455730e+00 1.916520e-02 -6.373300e-01 -1.345570e-01 -9.796110e-02 -Si 2.702390e+00 8.146670e+00 9.590230e-04 1.664700e-02 3.008010e-01 1.959650e-01 -Si 1.242340e-02 2.732920e+00 2.750720e+00 1.237910e-01 -6.948520e-01 -7.300360e-02 -Si 2.723700e+00 5.428880e+00 2.731540e+00 7.824030e-02 -3.287440e-01 -1.023990e-01 -Si 5.418870e+00 8.175680e+00 2.740960e+00 -3.822170e-02 -4.651540e-01 2.891150e-02 -Si 9.416080e-02 -3.544390e-02 5.453330e+00 -7.710920e-01 2.038600e-01 -3.915820e-01 -Si 2.743010e+00 2.675360e+00 5.437630e+00 -3.708490e-01 3.543190e-01 3.867730e-01 -Si 5.396700e+00 5.418090e+00 5.494090e+00 2.520810e-01 -1.866570e-01 -3.737210e-01 -Si 8.212840e+00 8.160120e+00 5.465990e+00 -8.636240e-01 6.678360e-01 -1.822730e-01 -Si 2.749630e+00 1.647590e-02 8.116710e+00 -1.501220e-01 -8.107060e-01 4.295630e-01 -Si 5.437520e+00 2.697740e+00 8.121550e+00 3.716910e-02 -3.382840e-01 1.786510e-01 -Si 8.145420e+00 5.462000e+00 8.108270e+00 -1.828950e-01 -4.664470e-01 -8.475100e-02 -Si -7.161440e-03 8.137060e+00 2.697970e+00 -2.704350e-01 -2.574480e-01 -3.083340e-02 -Si -2.359930e-02 5.471080e+00 5.422060e+00 6.676280e-01 -1.338170e-01 -2.282430e-01 -Si 2.731160e+00 8.170700e+00 5.384450e+00 -7.038000e-02 -1.638590e-01 -2.881080e-02 -Si -3.732320e-03 2.734710e+00 8.164310e+00 2.260030e-01 2.433610e-01 -6.045090e-01 -Si 2.688580e+00 5.440590e+00 8.131390e+00 -7.569250e-02 1.747820e-01 2.174890e-01 -Si 5.402420e+00 8.190820e+00 8.150110e+00 5.189080e-01 -5.057290e-01 -7.222680e-03 -Si -4.130040e-02 8.175210e+00 8.163950e+00 8.236650e-01 -4.652270e-01 -1.992920e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968409e+02 stress="-4.200264e+02 -4.348542e+02 -5.345680e+02 8.949973e+01 8.716719e+02 1.287118e+03" pbc="T T T" -Si 6.824560e+00 1.394410e+00 1.348910e+00 -2.851460e-01 -1.821760e-01 3.626530e-02 -Si 9.531150e+00 4.069720e+00 1.387660e+00 -4.069760e-01 4.704740e-01 -8.678120e-02 -Si 9.505930e+00 1.327070e+00 4.094700e+00 6.093060e-01 -2.226240e-01 -4.261330e-01 -Si 1.317040e+00 1.354780e+00 1.307290e+00 1.613680e-01 -5.656820e-02 7.800150e-01 -Si 4.116710e+00 4.089790e+00 1.342560e+00 -6.571470e-01 -5.593310e-01 3.975800e-01 -Si 6.731160e+00 6.752470e+00 1.390870e+00 6.320620e-01 2.963720e-01 -2.656510e-01 -Si 9.450610e+00 9.416560e+00 1.335790e+00 3.705220e-01 1.085420e+00 1.728220e-01 -Si 4.057450e+00 1.388070e+00 4.055460e+00 2.093990e-01 -7.305870e-01 -1.396140e-01 -Si 6.761740e+00 4.062540e+00 4.091080e+00 2.921410e-02 1.757190e-01 4.575760e-01 -Si 9.497210e+00 6.815290e+00 4.102650e+00 9.186220e-02 -1.119420e-01 -7.728190e-01 -Si 6.780680e+00 1.311570e+00 6.807230e+00 3.290870e-01 3.759830e-01 -4.317750e-01 -Si 9.493010e+00 4.125250e+00 6.739200e+00 2.610120e-01 -9.924770e-01 4.575310e-01 -Si 9.502190e+00 1.354250e+00 9.498790e+00 2.339920e-02 1.559220e-02 1.138420e-01 -Si 1.358040e+00 6.776660e+00 1.359110e+00 1.364740e-01 3.174650e-01 3.226890e-01 -Si 4.077230e+00 9.525180e+00 1.384060e+00 -1.125960e-01 3.822040e-02 -4.426990e-01 -Si 1.371640e+00 4.058150e+00 4.122350e+00 -3.444660e-02 2.633860e-01 -2.522950e-01 -Si 4.076450e+00 6.775900e+00 4.090980e+00 -5.482840e-02 2.268760e-01 -1.209030e-01 -Si 6.819810e+00 9.515270e+00 4.067890e+00 -2.660030e-01 -1.216530e-01 3.407700e-01 -Si 1.394090e+00 1.347860e+00 6.814640e+00 -1.993660e-01 1.189410e-01 -2.196920e-01 -Si 4.046640e+00 4.025940e+00 6.825750e+00 2.212640e-01 3.241580e-01 -2.614220e-01 -Si 6.804970e+00 6.807810e+00 6.784730e+00 -6.156470e-01 3.132340e-01 1.115000e-01 -Si 9.532410e+00 9.539050e+00 6.850750e+00 -2.084270e-01 -2.900570e-01 -8.992540e-01 -Si 4.089820e+00 1.362200e+00 9.473000e+00 -4.209530e-02 -1.701790e-01 6.810220e-01 -Si 6.799660e+00 4.047940e+00 9.435370e+00 2.945230e-01 3.020090e-01 4.247470e-01 -Si 9.475330e+00 6.777850e+00 9.483820e+00 3.031160e-01 7.210100e-02 4.174030e-01 -Si 1.384600e+00 9.470220e+00 4.005120e+00 -3.798430e-01 4.574770e-01 5.556650e-01 -Si 1.364920e+00 6.841460e+00 6.739030e+00 -4.172070e-01 -1.804660e-01 7.241380e-01 -Si 4.092550e+00 9.501370e+00 6.742870e+00 -4.633260e-01 4.086180e-01 2.152610e-01 -Si 1.341780e+00 4.100270e+00 9.543350e+00 3.675220e-01 -2.522710e-01 -4.833790e-01 -Si 4.063490e+00 6.773030e+00 9.499990e+00 9.573270e-02 3.582070e-01 9.833770e-02 -Si 6.800280e+00 9.522620e+00 9.534310e+00 -4.374410e-01 -4.342650e-01 -1.765570e-01 -Si 1.329180e+00 9.536970e+00 9.499840e+00 4.546740e-01 -3.908340e-01 1.028970e-02 -Si 5.453550e+00 2.779870e-02 1.734710e-02 -2.613750e-01 -1.411600e-02 -7.366670e-02 -Si 8.170220e+00 2.733130e+00 -2.001260e-02 4.600790e-02 9.200130e-02 5.954430e-02 -Si 8.129230e+00 -7.522570e-03 2.689520e+00 6.203730e-01 -4.821300e-02 9.641420e-02 -Si -4.461660e-02 -2.833980e-02 4.452290e-03 -1.676410e-01 6.209520e-02 -8.540430e-02 -Si 2.719170e+00 2.694530e+00 6.143050e-03 1.858930e-01 5.230390e-01 -3.005090e-01 -Si 5.459500e+00 5.386470e+00 -2.757380e-02 -2.946550e-01 4.691460e-01 -2.376770e-01 -Si 8.117410e+00 8.098840e+00 -4.980080e-03 -4.555630e-01 -2.536400e-01 9.827050e-02 -Si 2.673040e+00 3.528420e-03 2.691770e+00 5.392480e-01 4.709230e-01 -9.776240e-02 -Si 5.461160e+00 2.722510e+00 2.725270e+00 -4.036810e-01 7.062440e-02 -3.741350e-01 -Si 8.118830e+00 5.420980e+00 2.766190e+00 3.478720e-01 1.160130e-01 -3.715620e-01 -Si 5.426270e+00 6.173210e-03 5.412040e+00 1.517470e-01 -2.254240e-03 -2.284710e-01 -Si 8.142950e+00 2.681730e+00 5.398550e+00 -1.900550e-01 2.887790e-01 8.343380e-01 -Si 8.145880e+00 -2.035830e-02 8.180480e+00 2.017350e-02 4.352390e-01 -1.508770e-01 -Si 1.051260e-02 5.467620e+00 2.157960e-02 -5.851480e-01 -4.210950e-01 -1.939570e-01 -Si 2.698190e+00 8.159770e+00 1.985760e-02 2.420410e-01 -1.950720e-02 -3.565750e-01 -Si 2.339610e-02 2.728350e+00 2.744690e+00 -2.584720e-01 -5.566400e-01 -8.419490e-02 -Si 2.711760e+00 5.422730e+00 2.738630e+00 2.713210e-01 -1.398630e-01 -2.745030e-01 -Si 5.422140e+00 8.177960e+00 2.739990e+00 2.896000e-02 -5.314200e-01 2.878650e-02 -Si 8.543620e-02 -3.744690e-02 5.445290e+00 -7.934570e-01 2.733010e-01 -1.846480e-01 -Si 2.738210e+00 2.677350e+00 5.448940e+00 -3.834980e-01 4.580650e-01 6.796210e-02 -Si 5.385000e+00 5.420970e+00 5.491250e+00 5.958240e-01 -1.376290e-01 -4.324130e-01 -Si 8.194510e+00 8.159760e+00 5.455090e+00 -4.536500e-01 5.270120e-01 8.889850e-02 -Si 2.751070e+00 1.047460e-02 8.128060e+00 -2.388500e-01 -4.971050e-01 2.137570e-01 -Si 5.433300e+00 2.683150e+00 8.132510e+00 6.734240e-02 1.273960e-01 -5.534560e-02 -Si 8.153510e+00 5.463800e+00 8.103040e+00 -2.714190e-01 -5.409820e-01 2.344000e-01 -Si -5.032670e-03 8.149790e+00 2.688350e+00 -1.887660e-01 -6.172700e-01 2.312010e-01 -Si -1.888380e-02 5.473700e+00 5.410270e+00 5.930820e-01 -2.334500e-01 1.666840e-01 -Si 2.726110e+00 8.173870e+00 5.385730e+00 1.339420e-01 -3.176390e-01 1.124760e-01 -Si 7.823880e-03 2.719150e+00 8.156270e+00 -2.718610e-01 4.504570e-01 -4.047390e-01 -Si 2.704360e+00 5.437660e+00 8.123620e+00 -3.692600e-01 2.094610e-02 2.683920e-01 -Si 5.399420e+00 8.194360e+00 8.139540e+00 7.288030e-01 -6.673510e-01 2.461180e-01 -Si -4.974900e-02 8.166010e+00 8.164950e+00 1.004680e+00 -3.116820e-01 -1.792830e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968055e+02 stress="-4.407826e+02 -4.668467e+02 -5.309968e+02 8.063400e+02 1.005322e+02 2.093091e+01" pbc="T T T" -Si 6.815690e+00 1.381880e+00 1.350990e+00 -5.247350e-02 -5.776040e-03 -3.344870e-02 -Si 9.519200e+00 4.068350e+00 1.368420e+00 -4.601730e-02 5.167040e-01 3.140680e-01 -Si 9.501560e+00 1.341320e+00 4.100860e+00 6.563010e-01 -4.178120e-01 -6.609670e-01 -Si 1.321030e+00 1.361310e+00 1.310900e+00 2.992150e-01 -2.756840e-01 7.366200e-01 -Si 4.099880e+00 4.093360e+00 1.342780e+00 -2.732970e-01 -6.925780e-01 4.294890e-01 -Si 6.732100e+00 6.766310e+00 1.386030e+00 8.381660e-01 1.731920e-01 -2.636290e-01 -Si 9.450210e+00 9.430800e+00 1.346880e+00 5.438680e-01 9.981700e-01 -1.460100e-01 -Si 4.059060e+00 1.394340e+00 4.056200e+00 9.253640e-02 -7.035210e-01 -5.931440e-02 -Si 6.764020e+00 4.061060e+00 4.101190e+00 2.709810e-02 2.461560e-01 1.621390e-01 -Si 9.501750e+00 6.808050e+00 4.106070e+00 1.731670e-02 1.505410e-01 -9.286860e-01 -Si 6.782810e+00 1.320380e+00 6.820540e+00 1.019950e-01 7.791630e-02 -7.700720e-01 -Si 9.486980e+00 4.119680e+00 6.751810e+00 4.637200e-01 -9.992420e-01 2.787690e-02 -Si 9.485080e+00 1.355610e+00 9.512520e+00 4.807260e-01 7.257780e-03 -1.089930e-01 -Si 1.372270e+00 6.776420e+00 1.347800e+00 -1.665070e-01 3.576470e-01 5.997320e-01 -Si 4.090130e+00 9.509050e+00 1.377590e+00 -3.488140e-01 4.389620e-01 -9.277070e-02 -Si 1.363790e+00 4.061990e+00 4.112340e+00 8.324030e-02 6.222160e-02 -8.422730e-02 -Si 4.079470e+00 6.783880e+00 4.078600e+00 -2.243960e-01 8.762620e-02 4.823410e-02 -Si 6.824590e+00 9.504310e+00 4.070250e+00 -5.364280e-01 2.219220e-01 1.899090e-01 -Si 1.385570e+00 1.354010e+00 6.805250e+00 -2.943900e-02 -2.907240e-01 -7.347300e-02 -Si 4.056140e+00 4.029090e+00 6.805750e+00 1.461340e-01 1.707670e-01 1.556240e-01 -Si 6.816900e+00 6.798780e+00 6.789630e+00 -8.851140e-01 3.932220e-01 -8.961610e-02 -Si 9.524350e+00 9.531040e+00 6.845740e+00 -1.544000e-01 -2.725020e-01 -9.545070e-01 -Si 4.090470e+00 1.374800e+00 9.475490e+00 -1.462230e-01 -5.559670e-01 7.573800e-01 -Si 6.791210e+00 4.057100e+00 9.439240e+00 4.653880e-01 1.313430e-01 3.056860e-01 -Si 9.488220e+00 6.775080e+00 9.492100e+00 7.482450e-02 1.163950e-01 1.929910e-01 -Si 1.384960e+00 9.466560e+00 4.032090e+00 -4.760050e-01 5.591070e-01 9.406370e-02 -Si 1.364950e+00 6.840570e+00 6.752630e+00 -3.168000e-01 -2.797980e-01 4.269810e-01 -Si 4.081480e+00 9.506630e+00 6.755810e+00 -3.709200e-01 2.316590e-01 2.691010e-02 -Si 1.333140e+00 4.095160e+00 9.534560e+00 5.430620e-01 -1.598670e-01 -4.063740e-01 -Si 4.061700e+00 6.763790e+00 9.497390e+00 1.815710e-01 6.301850e-01 2.738180e-01 -Si 6.809910e+00 9.524910e+00 9.532700e+00 -5.831930e-01 -3.635820e-01 -3.345650e-01 -Si 1.335890e+00 9.534370e+00 9.495460e+00 3.460540e-01 -5.269790e-01 1.065670e-01 -Si 5.447160e+00 2.544570e-02 1.974660e-02 -1.499770e-01 -3.651830e-02 -2.330890e-01 -Si 8.166410e+00 2.747380e+00 -1.264660e-02 -2.606050e-01 -2.062330e-01 -6.265050e-02 -Si 8.135070e+00 -4.307100e-03 2.691840e+00 4.666590e-01 -1.784730e-02 2.484080e-01 -Si -1.925180e-02 -3.071820e-02 2.948720e-03 -6.087450e-01 1.650630e-01 -1.191170e-02 -Si 2.717560e+00 2.689870e+00 5.378670e-03 9.054240e-02 7.211970e-01 -3.329410e-01 -Si 5.471590e+00 5.387010e+00 -2.509560e-02 -6.423140e-01 5.498240e-01 -1.682840e-01 -Si 8.129650e+00 8.108870e+00 -1.642000e-02 -4.975240e-01 -2.917920e-01 3.482770e-01 -Si 2.674140e+00 7.317830e-03 2.704020e+00 6.174310e-01 2.512970e-01 -2.515200e-01 -Si 5.471830e+00 2.714490e+00 2.723970e+00 -6.645520e-01 3.009300e-01 -3.616550e-01 -Si 8.126880e+00 5.423130e+00 2.760620e+00 1.639330e-01 7.644580e-02 -3.204850e-01 -Si 5.408140e+00 8.533510e-04 5.409380e+00 5.168960e-01 1.069420e-01 -4.154290e-02 -Si 8.134410e+00 2.674480e+00 5.394340e+00 -8.902030e-02 5.105160e-01 1.124080e+00 -Si 8.151250e+00 -1.506180e-02 8.166440e+00 -5.236130e-02 3.463070e-01 1.441710e-01 -Si 4.967590e-03 5.475940e+00 2.235270e-02 -3.766210e-01 -6.445720e-01 -2.555980e-01 -Si 2.696050e+00 8.172710e+00 3.574960e-02 4.365520e-01 -3.362700e-01 -8.315390e-01 -Si 3.217020e-02 2.719120e+00 2.737920e+00 -6.107920e-01 -2.572150e-01 -1.062350e-01 -Si 2.702100e+00 5.415410e+00 2.743410e+00 4.133600e-01 9.356780e-02 -3.915560e-01 -Si 5.425670e+00 8.175740e+00 2.739230e+00 1.011550e-01 -5.046660e-01 -1.841530e-02 -Si 6.997430e-02 -3.712170e-02 5.435700e+00 -7.078370e-01 3.164820e-01 6.301640e-02 -Si 2.730180e+00 2.683220e+00 5.460790e+00 -3.074520e-01 4.813510e-01 -3.164160e-01 -Si 5.378330e+00 5.422710e+00 5.484730e+00 8.223920e-01 -8.812310e-03 -4.369650e-01 -Si 8.172320e+00 8.163810e+00 5.444910e+00 2.270840e-03 2.313080e-01 2.963150e-01 -Si 2.750470e+00 2.925860e-04 8.141250e+00 -3.187460e-01 -5.953870e-02 -5.314370e-03 -Si 5.429660e+00 2.669650e+00 8.143020e+00 1.044510e-01 5.842250e-01 -2.505520e-01 -Si 8.159320e+00 5.461040e+00 8.099800e+00 -2.767440e-01 -5.081630e-01 5.182950e-01 -Si -4.488080e-03 8.157350e+00 2.680690e+00 -5.556360e-02 -7.824590e-01 4.505480e-01 -Si -9.173580e-03 5.474310e+00 5.399900e+00 3.804390e-01 -3.246100e-01 5.524310e-01 -Si 2.722150e+00 8.174360e+00 5.388000e+00 2.543820e-01 -4.088590e-01 2.954790e-01 -Si 1.711260e-02 2.707350e+00 8.144820e+00 -6.766310e-01 5.144400e-01 -9.642220e-02 -Si 2.717040e+00 5.434910e+00 8.118130e+00 -5.519190e-01 -1.151040e-01 2.868240e-01 -Si 5.402530e+00 8.192280e+00 8.131030e+00 7.367910e-01 -6.895190e-01 4.410440e-01 -Si -4.970980e-02 8.154180e+00 8.164450e+00 9.889580e-01 -8.467490e-02 -1.172310e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967801e+02 stress="-4.425206e+02 -4.922810e+02 -5.265851e+02 1.238562e+03 -6.721612e+02 -1.189535e+03" pbc="T T T" -Si 6.806370e+00 1.369290e+00 1.352800e+00 1.687860e-01 1.559160e-01 -7.826080e-02 -Si 9.506820e+00 4.071310e+00 1.351810e+00 2.715470e-01 4.160420e-01 6.346680e-01 -Si 9.502690e+00 1.352070e+00 4.101470e+00 5.203000e-01 -4.777830e-01 -7.177970e-01 -Si 1.327560e+00 1.365530e+00 1.320720e+00 3.929910e-01 -4.078960e-01 5.347000e-01 -Si 4.080720e+00 4.091110e+00 1.346590e+00 1.347280e-01 -6.510750e-01 3.294680e-01 -Si 6.740110e+00 6.781580e+00 1.378950e+00 8.704460e-01 -2.331810e-02 -2.139990e-01 -Si 9.454410e+00 9.453450e+00 1.356750e+00 6.216640e-01 6.792290e-01 -4.100410e-01 -Si 4.061470e+00 1.394680e+00 4.056450e+00 -1.704930e-02 -5.235060e-01 4.560520e-02 -Si 6.766560e+00 4.061650e+00 4.112640e+00 6.489190e-02 2.619440e-01 -1.957300e-01 -Si 9.506420e+00 6.802030e+00 4.101690e+00 -7.796690e-02 3.274020e-01 -8.433230e-01 -Si 6.785800e+00 1.329880e+00 6.827360e+00 -1.483040e-01 -1.994570e-01 -9.406530e-01 -Si 9.484860e+00 4.105690e+00 6.764690e+00 5.591620e-01 -7.819140e-01 -3.505750e-01 -Si 9.472010e+00 1.357070e+00 9.525340e+00 8.204040e-01 3.276540e-02 -3.096560e-01 -Si 1.385090e+00 6.779180e+00 1.341510e+00 -4.279660e-01 2.956010e-01 7.026400e-01 -Si 4.100080e+00 9.496610e+00 1.370290e+00 -5.060620e-01 7.150950e-01 2.242730e-01 -Si 1.356630e+00 4.066380e+00 4.101560e+00 1.688100e-01 -1.262450e-01 2.975530e-02 -Si 4.080610e+00 6.792580e+00 4.066620e+00 -3.140240e-01 -1.078210e-01 2.065530e-01 -Si 6.824850e+00 9.495220e+00 4.074220e+00 -6.877030e-01 5.050560e-01 2.759190e-03 -Si 1.376750e+00 1.357740e+00 6.795250e+00 7.284210e-02 -5.904520e-01 9.362630e-02 -Si 4.066880e+00 4.033750e+00 6.787040e+00 4.099590e-02 6.566970e-02 5.120100e-01 -Si 6.821380e+00 6.793040e+00 6.793780e+00 -9.535360e-01 3.572140e-01 -2.631420e-01 -Si 9.514990e+00 9.520730e+00 6.832680e+00 -5.857870e-02 -2.004690e-01 -7.983870e-01 -Si 4.089880e+00 1.382720e+00 9.484380e+00 -2.337770e-01 -7.992150e-01 6.694260e-01 -Si 6.786660e+00 4.067390e+00 9.445750e+00 4.933840e-01 -4.629560e-02 1.946170e-01 -Si 9.501740e+00 6.773290e+00 9.502020e+00 -1.635610e-01 1.368470e-01 -6.799940e-02 -Si 1.381300e+00 9.467620e+00 4.059860e+00 -4.833740e-01 5.657870e-01 -3.649090e-01 -Si 1.362330e+00 6.837290e+00 6.769850e+00 -1.211490e-01 -3.776020e-01 7.773190e-02 -Si 4.067340e+00 9.513830e+00 6.769020e+00 -1.372940e-01 -2.011830e-02 -1.106190e-01 -Si 1.329050e+00 4.088690e+00 9.522300e+00 5.637110e-01 -5.143200e-02 -2.834820e-01 -Si 4.061430e+00 6.759860e+00 9.497060e+00 2.226110e-01 7.673420e-01 3.380720e-01 -Si 6.814610e+00 9.524110e+00 9.528280e+00 -6.208490e-01 -2.410190e-01 -4.167630e-01 -Si 1.345540e+00 9.527310e+00 9.492000e+00 1.839860e-01 -5.587300e-01 1.984020e-01 -Si 5.439510e+00 2.275250e-02 2.018900e-02 -4.288980e-03 -9.559360e-02 -3.303970e-01 -Si 8.160420e+00 2.759890e+00 -5.787210e-03 -4.718470e-01 -4.603700e-01 -1.411020e-01 -Si 8.144850e+00 -1.243870e-03 2.696270e+00 2.117540e-01 1.420760e-02 3.596000e-01 -Si 1.040340e-03 -3.167320e-02 1.330770e-03 -8.337900e-01 2.753020e-01 4.506160e-02 -Si 2.716700e+00 2.691270e+00 1.826140e-03 -4.905930e-02 7.477020e-01 -2.661500e-01 -Si 5.478250e+00 5.392200e+00 -2.399830e-02 -8.749960e-01 5.288180e-01 -9.658350e-03 -Si 8.137720e+00 8.116500e+00 -2.491790e-02 -3.955410e-01 -1.748640e-01 5.297170e-01 -Si 2.680450e+00 1.320930e-02 2.714150e+00 5.833450e-01 -4.653220e-02 -3.323500e-01 -Si 5.476880e+00 2.708980e+00 2.719640e+00 -8.022800e-01 4.362150e-01 -2.440150e-01 -Si 8.136310e+00 5.425930e+00 2.752330e+00 -5.763720e-02 3.450150e-02 -2.236540e-01 -Si 5.394360e+00 -3.564400e-03 5.406380e+00 7.640850e-01 1.930470e-01 1.636940e-01 -Si 8.125170e+00 2.671520e+00 5.399580e+00 9.396320e-02 6.055610e-01 1.125890e+00 -Si 8.156170e+00 -6.848730e-03 8.153590e+00 -1.176300e-01 1.767020e-01 3.512860e-01 -Si -3.729740e-03 5.478800e+00 2.096590e-02 -5.354690e-02 -7.573650e-01 -2.681040e-01 -Si 2.697600e+00 8.182810e+00 4.465020e-02 5.525870e-01 -5.812590e-01 -1.097500e+00 -Si 3.579180e-02 2.707740e+00 2.730250e+00 -8.329310e-01 1.186990e-01 -1.292610e-01 -Si 2.695950e+00 5.408880e+00 2.744870e+00 4.812490e-01 3.035370e-01 -4.345950e-01 -Si 5.430050e+00 8.169260e+00 2.738280e+00 1.484740e-01 -3.846230e-01 -9.823570e-02 -Si 4.851100e-02 -3.411210e-02 5.426630e+00 -5.136010e-01 3.127570e-01 2.848110e-01 -Si 2.719560e+00 2.693130e+00 5.469950e+00 -1.544870e-01 3.884200e-01 -6.663720e-01 -Si 5.378600e+00 5.424410e+00 5.474490e+00 8.747220e-01 1.455850e-01 -3.859750e-01 -Si 8.150090e+00 8.169800e+00 5.437180e+00 3.938990e-01 -1.325650e-01 3.721190e-01 -Si 2.747140e+00 -1.040650e-02 8.154410e+00 -3.717560e-01 3.703200e-01 -1.849440e-01 -Si 5.426910e+00 2.661070e+00 8.151440e+00 1.420510e-01 9.063440e-01 -3.662510e-01 -Si 8.162810e+00 5.453980e+00 8.100910e+00 -2.073290e-01 -3.799790e-01 6.695150e-01 -Si -4.416480e-03 8.158380e+00 2.676830e+00 8.368120e-02 -7.027700e-01 5.746490e-01 -Si 3.734250e-03 5.472160e+00 5.394190e+00 7.044840e-02 -3.826490e-01 8.151210e-01 -Si 2.720300e+00 8.171390e+00 5.392800e+00 2.545980e-01 -4.116980e-01 4.543610e-01 -Si 2.073910e-02 2.699870e+00 8.132570e+00 -8.747170e-01 4.344910e-01 2.382510e-01 -Si 2.725090e+00 5.431230e+00 8.115100e+00 -5.826400e-01 -1.818040e-01 2.868010e-01 -Si 5.411810e+00 8.184380e+00 8.126240e+00 5.370390e-01 -5.626490e-01 5.320930e-01 -Si -4.131080e-02 8.141640e+00 8.162940e+00 7.861160e-01 1.649510e-01 -5.337480e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968526e+02 stress="-4.249317e+02 -4.953511e+02 -5.079722e+02 1.235167e+03 -1.166033e+03 -1.963167e+03" pbc="T T T" -Si 6.798430e+00 1.358010e+00 1.353970e+00 3.108380e-01 2.752350e-01 -8.080070e-02 -Si 9.496670e+00 4.077770e+00 1.340550e+00 4.611480e-01 2.094550e-01 7.975420e-01 -Si 9.508190e+00 1.358830e+00 4.096070e+00 2.316350e-01 -3.925260e-01 -5.715670e-01 -Si 1.337400e+00 1.366340e+00 1.335070e+00 3.973690e-01 -4.226960e-01 2.294140e-01 -Si 4.062680e+00 4.083390e+00 1.353160e+00 4.836390e-01 -4.352360e-01 1.251360e-01 -Si 6.755460e+00 6.796620e+00 1.370070e+00 7.136570e-01 -2.581440e-01 -1.269740e-01 -Si 9.463870e+00 9.481820e+00 1.363200e+00 5.876120e-01 1.971510e-01 -5.421280e-01 -Si 4.063760e+00 1.390590e+00 4.057100e+00 -8.972360e-02 -2.551750e-01 1.491460e-01 -Si 6.769680e+00 4.064450e+00 4.122430e+00 1.205900e-01 2.210960e-01 -5.357250e-01 -Si 9.510420e+00 6.798740e+00 4.090220e+00 -1.656440e-01 3.686920e-01 -5.372280e-01 -Si 6.787550e+00 1.337730e+00 6.826250e+00 -3.516660e-01 -3.774990e-01 -8.987330e-01 -Si 9.487460e+00 4.085120e+00 6.774680e+00 5.280050e-01 -3.834530e-01 -5.656850e-01 -Si 9.465840e+00 1.358820e+00 9.535540e+00 9.525770e-01 8.036320e-02 -4.423170e-01 -Si 1.394300e+00 6.784430e+00 1.341110e+00 -5.972490e-01 1.574880e-01 6.104320e-01 -Si 4.105770e+00 9.490170e+00 1.364830e+00 -5.531560e-01 8.053960e-01 4.235010e-01 -Si 1.350880e+00 4.069730e+00 4.090990e+00 1.949410e-01 -2.428850e-01 7.383920e-02 -Si 4.079130e+00 6.800350e+00 4.056400e+00 -2.988190e-01 -3.048250e-01 3.315950e-01 -Si 6.819320e+00 9.490360e+00 4.078230e+00 -6.778200e-01 6.579390e-01 -1.607600e-01 -Si 1.368490e+00 1.356540e+00 6.786040e+00 8.690930e-02 -6.914370e-01 2.429640e-01 -Si 4.077960e+00 4.039030e+00 6.772620e+00 -7.831170e-02 3.591200e-02 7.162730e-01 -Si 6.817820e+00 6.790300e+00 6.795730e+00 -8.007650e-01 2.254790e-01 -3.475960e-01 -Si 9.505140e+00 9.508720e+00 6.812910e+00 6.018040e-02 -8.706230e-02 -4.439890e-01 -Si 4.087310e+00 1.383930e+00 9.498900e+00 -2.795270e-01 -8.284240e-01 4.276580e-01 -Si 6.786230e+00 4.077300e+00 9.453950e+00 3.695080e-01 -1.882090e-01 1.219730e-01 -Si 9.513880e+00 6.772660e+00 9.511370e+00 -3.589670e-01 1.385630e-01 -2.965970e-01 -Si 1.373560e+00 9.473480e+00 4.084560e+00 -3.861640e-01 4.772960e-01 -7.276600e-01 -Si 1.358700e+00 6.830780e+00 6.787760e+00 1.099860e-01 -4.475470e-01 -2.423000e-01 -Si 4.052080e+00 9.520850e+00 6.781330e+00 1.963870e-01 -2.779250e-01 -1.717650e-01 -Si 1.329690e+00 4.081770e+00 9.507640e+00 4.324840e-01 4.757090e-02 -1.344910e-01 -Si 4.063040e+00 6.762400e+00 9.499530e+00 2.182480e-01 7.233860e-01 2.643380e-01 -Si 6.814060e+00 9.521240e+00 9.520350e+00 -5.405160e-01 -1.057520e-01 -3.934730e-01 -Si 1.356740e+00 9.515560e+00 9.490230e+00 -2.810230e-03 -4.516090e-01 2.724780e-01 -Si 5.431840e+00 1.922590e-02 1.786200e-02 1.524900e-01 -1.714020e-01 -3.328000e-01 -Si 8.150510e+00 2.768510e+00 -1.036620e-04 -5.005540e-01 -6.315440e-01 -1.694060e-01 -Si 8.156420e+00 1.930910e-03 2.703730e+00 -8.534470e-02 3.197110e-02 3.738880e-01 -Si 1.435070e-02 -3.028090e-02 7.311090e-05 -8.092630e-01 3.614340e-01 6.527130e-02 -Si 2.715420e+00 2.698970e+00 -3.952620e-03 -1.821820e-01 5.902690e-01 -1.163340e-01 -Si 5.477520e+00 5.401860e+00 -2.295440e-02 -9.363930e-01 4.105390e-01 1.899240e-01 -Si 8.142470e+00 8.122710e+00 -2.894990e-02 -1.897390e-01 5.368540e-02 5.948220e-01 -Si 2.691690e+00 1.870540e-02 2.721510e+00 4.327010e-01 -3.382110e-01 -3.141680e-01 -Si 5.475160e+00 2.707140e+00 2.713270e+00 -7.829600e-01 4.484010e-01 -4.872130e-02 -Si 8.145260e+00 5.429040e+00 2.742140e+00 -2.551090e-01 2.180180e-03 -9.957860e-02 -Si 5.387010e+00 -6.354890e-03 5.404760e+00 8.279350e-01 2.360990e-01 3.329320e-01 -Si 8.116760e+00 2.673650e+00 5.414280e+00 3.112930e-01 5.498190e-01 8.276770e-01 -Si 8.160110e+00 2.850330e-03 8.143650e+00 -1.588470e-01 -3.701950e-02 4.313580e-01 -Si -1.285650e-02 5.475260e+00 1.731390e-02 3.116920e-01 -7.362120e-01 -2.283060e-01 -Si 2.703820e+00 8.188000e+00 4.432520e-02 5.599840e-01 -7.109550e-01 -1.084810e+00 -Si 3.240380e-02 2.697350e+00 2.721470e+00 -8.546460e-01 4.621870e-01 -1.341770e-01 -Si 2.693870e+00 5.404900e+00 2.742660e+00 4.644750e-01 4.330380e-01 -4.021610e-01 -Si 5.435680e+00 8.159520e+00 2.736490e+00 1.481630e-01 -1.884740e-01 -1.882150e-01 -Si 2.269770e-02 -2.845410e-02 5.419950e+00 -2.341200e-01 2.564430e-01 4.176860e-01 -Si 2.707650e+00 2.706300e+00 5.473480e+00 4.252480e-02 1.784660e-01 -8.810310e-01 -Si 5.386240e+00 5.427320e+00 5.460980e+00 7.381380e-01 2.626120e-01 -2.843820e-01 -Si 8.131150e+00 8.174680e+00 5.432530e+00 6.396260e-01 -4.662080e-01 2.960580e-01 -Si 2.740660e+00 -1.801930e-02 8.166040e+00 -3.788260e-01 6.694000e-01 -2.979790e-01 -Si 5.425380e+00 2.660120e+00 8.156780e+00 1.669010e-01 1.003490e+00 -3.814570e-01 -Si 8.164550e+00 5.443700e+00 8.107630e+00 -9.509610e-02 -1.893590e-01 6.267830e-01 -Si -3.653820e-03 8.153520e+00 2.677820e+00 1.846860e-01 -4.038600e-01 5.758270e-01 -Si 1.722330e-02 5.466760e+00 5.395340e+00 -2.725640e-01 -3.850190e-01 8.758050e-01 -Si 2.720540e+00 8.164960e+00 5.401430e+00 1.405250e-01 -3.269770e-01 5.251240e-01 -Si 1.703450e-02 2.696050e+00 8.122320e+00 -8.203780e-01 2.527600e-01 5.076160e-01 -Si 2.728240e+00 5.426050e+00 8.114520e+00 -4.616490e-01 -1.533130e-01 2.818840e-01 -Si 5.425600e+00 8.171740e+00 8.125920e+00 1.795940e-01 -3.142000e-01 4.977770e-01 -Si -2.626110e-02 8.130490e+00 8.160940e+00 4.423650e-01 3.793430e-01 -2.340300e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969960e+02 stress="-4.183925e+02 -4.845016e+02 -4.833137e+02 8.237867e+02 -1.219367e+03 -2.055907e+03" pbc="T T T" -Si 6.793090e+00 1.349040e+00 1.354480e+00 3.329750e-01 3.357360e-01 -3.668920e-02 -Si 9.490370e+00 4.086000e+00 1.335990e+00 4.802130e-01 -3.938510e-02 7.643350e-01 -Si 9.515610e+00 1.362300e+00 4.085880e+00 -1.434450e-01 -1.895660e-01 -2.573470e-01 -Si 1.350570e+00 1.363600e+00 1.351360e+00 2.912500e-01 -3.184190e-01 -1.065600e-01 -Si 4.048690e+00 4.072030e+00 1.360770e+00 7.047440e-01 -9.308050e-02 -1.254700e-01 -Si 6.776830e+00 6.809460e+00 1.360100e+00 3.967280e-01 -4.736900e-01 -2.170500e-02 -Si 9.478310e+00 9.511840e+00 1.365110e+00 4.488040e-01 -3.337040e-01 -5.035800e-01 -Si 4.065320e+00 1.384310e+00 4.059000e+00 -1.104990e-01 1.858440e-02 2.237030e-01 -Si 6.773820e+00 4.069120e+00 4.127680e+00 1.684750e-01 1.330790e-01 -7.837760e-01 -Si 9.513030e+00 6.798500e+00 4.074240e+00 -2.154760e-01 2.666990e-01 -9.295180e-02 -Si 6.786350e+00 1.342450e+00 6.817580e+00 -4.463870e-01 -4.087280e-01 -6.480100e-01 -Si 9.494500e+00 4.061320e+00 6.779970e+00 3.785890e-01 1.040180e-01 -5.551820e-01 -Si 9.467680e+00 1.361260e+00 9.542010e+00 8.445080e-01 1.260550e-01 -4.859450e-01 -Si 1.398470e+00 6.791000e+00 1.345840e+00 -6.440400e-01 -1.741780e-02 3.537660e-01 -Si 4.106800e+00 9.490500e+00 1.362890e+00 -4.806750e-01 6.918710e-01 4.603680e-01 -Si 1.346750e+00 4.071070e+00 4.081010e+00 1.546100e-01 -2.542770e-01 5.430630e-02 -Si 4.075160e+00 6.805550e+00 4.048980e+00 -1.884440e-01 -4.427450e-01 4.069500e-01 -Si 6.808080e+00 9.491040e+00 4.080910e+00 -5.081150e-01 6.447080e-01 -2.552870e-01 -Si 1.360930e+00 1.349570e+00 6.778880e+00 2.584760e-02 -5.618640e-01 3.363560e-01 -Si 4.088370e+00 4.044660e+00 6.764200e+00 -1.933450e-01 7.917630e-02 7.214670e-01 -Si 6.807530e+00 6.789460e+00 6.794790e+00 -4.579660e-01 4.072180e-02 -3.117390e-01 -Si 9.495810e+00 9.495980e+00 6.789420e+00 1.741510e-01 4.293220e-02 3.997190e-02 -Si 4.082380e+00 1.378190e+00 9.517010e+00 -2.660670e-01 -6.318640e-01 7.535790e-02 -Si 6.788890e+00 4.085650e+00 9.463240e+00 1.271160e-01 -2.627470e-01 1.004570e-01 -Si 9.523000e+00 6.773220e+00 9.518240e+00 -4.685240e-01 1.331690e-01 -4.370750e-01 -Si 1.362580e+00 9.483380e+00 4.103150e+00 -1.936420e-01 3.125380e-01 -9.155090e-01 -Si 1.355980e+00 6.820460e+00 6.803660e+00 3.067320e-01 -4.649760e-01 -4.705250e-01 -Si 4.038530e+00 9.525540e+00 6.792220e+00 5.479440e-01 -4.688090e-01 -1.556210e-01 -Si 1.333980e+00 4.075230e+00 9.491820e+00 1.978600e-01 1.151950e-01 1.966730e-02 -Si 4.066500e+00 6.771010e+00 9.504190e+00 1.755770e-01 4.989170e-01 7.403160e-02 -Si 6.808950e+00 9.517460e+00 9.509110e+00 -3.560940e-01 6.817840e-03 -2.653520e-01 -Si 1.367930e+00 9.500020e+00 9.490780e+00 -1.827020e-01 -2.091600e-01 3.162690e-01 -Si 5.425460e+00 1.423730e-02 1.274820e-02 2.899690e-01 -2.330300e-01 -2.358790e-01 -Si 8.136450e+00 2.771780e+00 4.156490e-03 -3.203950e-01 -6.979970e-01 -1.536530e-01 -Si 8.167280e+00 5.364850e-03 2.714300e+00 -3.563680e-01 2.834020e-02 2.650740e-01 -Si 2.086600e-02 -2.582530e-02 -6.525830e-04 -5.682940e-01 3.904170e-01 4.593450e-02 -Si 2.712610e+00 2.711620e+00 -1.069790e-02 -2.588380e-01 2.824860e-01 7.878650e-02 -Si 5.468890e+00 5.415000e+00 -2.029680e-02 -8.047750e-01 2.210020e-01 3.646690e-01 -Si 8.145610e+00 8.129400e+00 -2.797060e-02 5.561030e-02 3.115730e-01 5.240730e-01 -Si 2.706590e+00 2.136100e-02 2.726230e+00 1.893250e-01 -5.406760e-01 -1.993970e-01 -Si 5.466820e+00 2.709060e+00 2.706500e+00 -6.106960e-01 3.425840e-01 1.750970e-01 -Si 8.152080e+00 5.432170e+00 2.731100e+00 -3.712680e-01 -1.286000e-02 2.761020e-02 -Si 5.386630e+00 -7.157960e-03 5.405940e+00 6.920470e-01 2.230520e-01 4.214430e-01 -Si 8.111000e+00 2.680400e+00 5.435910e+00 5.001910e-01 3.620530e-01 2.907790e-01 -Si 8.162700e+00 1.223250e-02 8.137340e+00 -1.707040e-01 -2.492560e-01 3.864900e-01 -Si -1.933980e-02 5.465480e+00 1.173180e-02 6.294980e-01 -5.829690e-01 -1.459310e-01 -Si 2.714770e+00 8.187180e+00 3.487860e-02 4.491810e-01 -7.068330e-01 -8.000480e-01 -Si 2.183280e-02 2.690840e+00 2.711570e+00 -6.578330e-01 6.758440e-01 -9.912660e-02 -Si 2.695720e+00 5.404560e+00 2.737040e+00 3.672050e-01 4.529080e-01 -3.063470e-01 -Si 5.442530e+00 8.148200e+00 2.733090e+00 8.986820e-02 4.740520e-02 -2.611270e-01 -Si -5.095440e-03 -2.062650e-02 5.416760e+00 8.835100e-02 1.541540e-01 4.274860e-01 -Si 2.696100e+00 2.720940e+00 5.469590e+00 2.379650e-01 -1.102030e-01 -8.897130e-01 -Si 5.400110e+00 5.432430e+00 5.445050e+00 4.434870e-01 2.912520e-01 -1.414360e-01 -Si 8.117570e+00 8.175630e+00 5.430340e+00 7.063530e-01 -6.811610e-01 1.017210e-01 -Si 2.730970e+00 -2.003700e-02 8.175160e+00 -3.241150e-01 7.542190e-01 -3.384820e-01 -Si 5.425260e+00 2.667600e+00 8.158910e+00 1.620820e-01 8.477470e-01 -3.001860e-01 -Si 8.165470e+00 5.431810e+00 8.119600e+00 1.684090e-02 1.976880e-02 3.863410e-01 -Si -1.353950e-03 8.145290e+00 2.683660e+00 2.177880e-01 2.214250e-02 4.548180e-01 -Si 2.840190e-02 5.458100e+00 5.403840e+00 -5.728610e-01 -3.194910e-01 7.108530e-01 -Si 2.721940e+00 8.155760e+00 5.414470e+00 -4.366250e-02 -1.771770e-01 4.646450e-01 -Si 6.448500e-03 2.694370e+00 8.116330e+00 -5.366760e-01 3.629010e-02 6.409280e-01 -Si 2.727520e+00 5.419620e+00 8.116370e+00 -2.281730e-01 -3.766760e-02 2.789090e-01 -Si 5.440880e+00 8.156440e+00 8.129800e+00 -2.428930e-01 -2.291820e-03 3.487590e-01 -Si -7.460400e-03 8.122540e+00 8.158710e+00 3.108790e-02 5.085880e-01 -4.177420e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.970851e+02 stress="-4.531311e+02 -4.862727e+02 -4.805205e+02 1.751998e+02 -8.437949e+02 -1.420321e+03" pbc="T T T" -Si 6.790510e+00 1.342920e+00 1.354710e+00 2.334680e-01 3.349790e-01 4.295040e-02 -Si 9.488080e+00 4.093900e+00 1.337870e+00 3.437590e-01 -2.671160e-01 5.462720e-01 -Si 9.521800e+00 1.364180e+00 4.073530e+00 -5.116380e-01 6.967660e-02 1.339140e-01 -Si 1.366180e+00 1.358190e+00 1.366770e+00 8.789360e-02 -1.261840e-01 -3.960930e-01 -Si 4.040640e+00 4.059890e+00 1.367330e+00 7.579640e-01 2.884390e-01 -3.504310e-01 -Si 6.801540e+00 6.818290e+00 1.349950e+00 -1.128710e-02 -6.069700e-01 8.072000e-02 -Si 9.496540e+00 9.539050e+00 1.362820e+00 2.342860e-01 -7.831460e-01 -3.068180e-01 -Si 4.065960e+00 1.378130e+00 4.062790e+00 -8.135110e-02 2.201330e-01 2.484830e-01 -Si 6.779390e+00 4.074910e+00 4.126300e+00 1.880900e-01 1.628630e-02 -8.881660e-01 -Si 9.513830e+00 6.800480e+00 4.057470e+00 -2.066440e-01 5.556330e-02 3.718890e-01 -Si 6.781430e+00 1.343760e+00 6.803450e+00 -3.980180e-01 -2.951230e-01 -2.414390e-01 -Si 9.504730e+00 4.038390e+00 6.780650e+00 1.423340e-01 5.660600e-01 -3.305440e-01 -Si 9.476630e+00 1.364760e+00 9.544370e+00 5.269660e-01 1.384060e-01 -4.421990e-01 -Si 1.397200e+00 6.797430e+00 1.353540e+00 -5.597260e-01 -1.855910e-01 4.826420e-03 -Si 4.103770e+00 9.496650e+00 1.364790e+00 -3.052840e-01 4.023600e-01 3.396520e-01 -Si 1.343920e+00 4.070310e+00 4.071460e+00 6.549150e-02 -1.609400e-01 -3.647410e-03 -Si 4.069610e+00 6.807020e+00 4.045020e+00 -2.289510e-02 -4.710040e-01 4.235950e-01 -Si 6.792560e+00 9.497140e+00 4.081460e+00 -2.184420e-01 4.728410e-01 -2.605940e-01 -Si 1.353560e+00 1.337920e+00 6.774550e+00 -6.809920e-02 -2.337130e-01 3.500040e-01 -Si 4.097130e+00 4.051010e+00 6.761850e+00 -2.873910e-01 1.645980e-01 5.408820e-01 -Si 6.793380e+00 6.788970e+00 6.791250e+00 -5.370640e-03 -1.458860e-01 -1.683550e-01 -Si 9.487950e+00 9.483600e+00 6.766280e+00 2.553160e-01 1.630320e-01 5.420060e-01 -Si 4.075210e+00 1.367140e+00 9.535750e+00 -1.893510e-01 -2.616850e-01 -3.177090e-01 -Si 6.792600e+00 4.091800e+00 9.473420e+00 -1.667530e-01 -2.579580e-01 1.236570e-01 -Si 9.528180e+00 6.774920e+00 9.521440e+00 -4.692620e-01 1.309040e-01 -4.613970e-01 -Si 1.349970e+00 9.495930e+00 4.114020e+00 5.896790e-02 1.014680e-01 -8.905400e-01 -Si 1.355830e+00 6.806200e+00 6.815610e+00 4.086620e-01 -4.140700e-01 -5.734290e-01 -Si 4.029620e+00 9.526280e+00 6.801810e+00 8.154540e-01 -5.383300e-01 -8.544270e-02 -Si 1.339940e+00 4.069650e+00 9.476160e+00 -6.158830e-02 1.346790e-01 1.624310e-01 -Si 4.071450e+00 6.783820e+00 9.509440e+00 1.052600e-01 1.436980e-01 -1.682420e-01 -Si 6.800820e+00 9.513690e+00 9.495660e+00 -1.051490e-01 7.468330e-02 -6.015730e-02 -Si 1.377570e+00 9.482760e+00 9.494010e+00 -3.267460e-01 1.214610e-01 3.150410e-01 -Si 5.421530e+00 7.281030e-03 5.661420e-03 3.776290e-01 -2.474350e-01 -6.571060e-02 -Si 8.119760e+00 2.769130e+00 7.117450e-03 2.506730e-02 -6.543750e-01 -1.092340e-01 -Si 8.175140e+00 9.026980e-03 2.727070e+00 -5.419450e-01 3.418540e-03 4.686770e-02 -Si 2.259290e-02 -1.807130e-02 -1.002630e-03 -1.986230e-01 3.436660e-01 4.974570e-04 -Si 2.707650e+00 2.726650e+00 -1.677060e-02 -2.468990e-01 -9.622440e-02 2.681210e-01 -Si 5.453470e+00 5.430010e+00 -1.457210e-02 -4.993360e-01 1.762710e-03 4.490110e-01 -Si 8.149210e+00 8.138720e+00 -2.257830e-02 2.693210e-01 5.046330e-01 3.307010e-01 -Si 2.723070e+00 1.947870e-02 2.729280e+00 -9.792750e-02 -5.961660e-01 -2.538040e-02 -Si 5.453310e+00 2.713860e+00 2.701210e+00 -3.251340e-01 1.544340e-01 3.678010e-01 -Si 8.155800e+00 5.435210e+00 2.720280e+00 -3.728740e-01 -1.067340e-02 1.347950e-01 -Si 5.392070e+00 -6.084250e-03 5.410660e+00 3.932530e-01 1.560380e-01 4.077000e-01 -Si 8.109470e+00 2.690220e+00 5.459960e+00 5.968440e-01 1.029630e-01 -3.611380e-01 -Si 8.163840e+00 1.950830e-02 8.134270e+00 -1.587930e-01 -4.131660e-01 2.511560e-01 -Si -2.051440e-02 5.450780e+00 4.912210e-03 8.104600e-01 -3.244270e-01 -4.143770e-02 -Si 2.729490e+00 8.180380e+00 1.870140e-02 2.323610e-01 -5.737190e-01 -3.193570e-01 -Si 5.735660e-03 2.690000e+00 2.700860e+00 -2.894560e-01 7.053470e-01 -1.483560e-02 -Si 2.700680e+00 5.408030e+00 2.728810e+00 2.090580e-01 3.670360e-01 -1.692680e-01 -Si 5.450110e+00 8.137280e+00 2.727480e+00 -2.152690e-02 2.708640e-01 -2.894520e-01 -Si -3.213800e-02 -1.149630e-02 5.417160e+00 3.990670e-01 2.218040e-02 3.241000e-01 -Si 2.686560e+00 2.734630e+00 5.458220e+00 3.844310e-01 -4.101140e-01 -6.763400e-01 -Si 5.417730e+00 5.439950e+00 5.427930e+00 6.172200e-02 2.072170e-01 2.736100e-02 -Si 8.109940e+00 8.170870e+00 5.428990e+00 6.100840e-01 -7.200340e-01 -1.376450e-01 -Si 2.718540e+00 -1.574550e-02 8.181420e+00 -2.019440e-01 6.050480e-01 -3.201590e-01 -Si 5.426500e+00 2.682210e+00 8.158520e+00 1.118140e-01 4.836940e-01 -1.502070e-01 -Si 8.166510e+00 5.420070e+00 8.134780e+00 8.785320e-02 2.046310e-01 9.505180e-03 -Si 2.762780e-03 8.137240e+00 2.693350e+00 1.765030e-01 4.460970e-01 2.428090e-01 -Si 3.474100e-02 5.446750e+00 5.418320e+00 -7.607290e-01 -1.914830e-01 3.575980e-01 -Si 2.722970e+00 8.145070e+00 5.431410e+00 -2.324290e-01 5.088360e-03 2.652750e-01 -Si -8.638640e-03 2.693030e+00 8.115720e+00 -1.022770e-01 -1.450200e-01 6.105560e-01 -Si 2.724860e+00 5.412910e+00 8.120610e+00 5.254720e-02 1.268120e-01 2.736260e-01 -Si 5.454110e+00 8.141110e+00 8.136630e+00 -6.165310e-01 2.977580e-01 1.278740e-01 -Si 1.162130e-02 8.118870e+00 8.156100e+00 -3.605050e-01 5.225980e-01 -9.631060e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.970220e+02 stress="-5.075472e+02 -5.061571e+02 -5.115130e+02 -4.864435e+02 -1.793451e+02 -2.375953e+02" pbc="T T T" -Si 6.789880e+00 1.339640e+00 1.355300e+00 4.900560e-02 2.831840e-01 1.342510e-01 -Si 9.488670e+00 4.099570e+00 1.344350e+00 1.195480e-01 -4.245000e-01 2.010820e-01 -Si 9.523680e+00 1.366640e+00 4.062300e+00 -7.688060e-01 3.013320e-01 4.823440e-01 -Si 1.382500e+00 1.351720e+00 1.378860e+00 -1.666520e-01 9.679350e-02 -5.710310e-01 -Si 4.038980e+00 4.050180e+00 1.370930e+00 6.443890e-01 6.069250e-01 -4.852400e-01 -Si 6.826150e+00 6.822010e+00 1.340480e+00 -4.165380e-01 -6.117660e-01 1.620830e-01 -Si 9.516760e+00 9.559680e+00 1.357950e+00 -1.243160e-02 -1.040770e+00 -1.226180e-02 -Si 4.065930e+00 1.373760e+00 4.068670e+00 -1.933530e-02 2.994220e-01 2.168170e-01 -Si 6.786540e+00 4.080840e+00 4.117410e+00 1.668980e-01 -1.057240e-01 -8.289700e-01 -Si 9.512900e+00 6.802910e+00 4.043830e+00 -1.369660e-01 -1.967400e-01 7.382060e-01 -Si 6.773180e+00 1.342610e+00 6.787290e+00 -2.139490e-01 -8.629390e-02 2.241940e-01 -Si 9.516160e+00 4.020230e+00 6.778590e+00 -1.306840e-01 8.973350e-01 2.224660e-02 -Si 9.490010e+00 1.369400e+00 9.542980e+00 8.688760e-02 8.893010e-02 -3.320950e-01 -Si 1.391210e+00 6.802300e+00 1.361280e+00 -3.622810e-01 -3.035040e-01 -3.389300e-01 -Si 4.098150e+00 9.506170e+00 1.369540e+00 -7.221220e-02 7.260210e-03 1.114760e-01 -Si 1.341640e+00 4.068210e+00 4.061890e+00 -3.657900e-02 3.415350e-03 -6.297430e-02 -Si 4.063860e+00 6.804540e+00 4.044660e+00 1.434300e-01 -3.665330e-01 3.801740e-01 -Si 6.775200e+00 9.507230e+00 4.079830e+00 1.235750e-01 1.902820e-01 -1.861270e-01 -Si 1.345620e+00 1.324340e+00 6.773170e+00 -1.396410e-01 2.038580e-01 2.824810e-01 -Si 4.103450e+00 4.058760e+00 6.764060e+00 -3.487490e-01 2.405080e-01 2.409690e-01 -Si 6.779180e+00 6.787260e+00 6.786300e+00 4.417260e-01 -2.842110e-01 3.071650e-02 -Si 9.482240e+00 9.472600e+00 6.747720e+00 2.824850e-01 2.542990e-01 9.354510e-01 -Si 4.066450e+00 1.353910e+00 9.551780e+00 -6.042990e-02 1.796850e-01 -6.659430e-01 -Si 6.794910e+00 4.095780e+00 9.484680e+00 -4.273390e-01 -1.863120e-01 1.690460e-01 -Si 9.529400e+00 6.777750e+00 9.520760e+00 -3.631150e-01 1.326820e-01 -3.756970e-01 -Si 1.337880e+00 9.509350e+00 4.117380e+00 3.175870e-01 -1.220870e-01 -6.703030e-01 -Si 1.359100e+00 6.788440e+00 6.822720e+00 3.812960e-01 -2.921400e-01 -5.492420e-01 -Si 4.027590e+00 9.522500e+00 6.810680e+00 9.079370e-01 -4.680940e-01 -2.538700e-03 -Si 1.345420e+00 4.065190e+00 9.461880e+00 -2.622350e-01 1.003450e-01 2.853480e-01 -Si 4.077290e+00 6.797830e+00 9.513280e+00 2.212450e-02 -2.560900e-01 -3.763430e-01 -Si 6.791810e+00 9.510540e+00 9.481710e+00 1.583460e-01 9.335150e-02 1.760350e-01 -Si 1.384450e+00 9.466540e+00 9.499900e+00 -4.126360e-01 4.598690e-01 2.570750e-01 -Si 5.420790e+00 -1.748810e-03 -1.972570e-03 3.936950e-01 -1.900570e-01 1.283320e-01 -Si 8.103330e+00 2.760930e+00 9.146720e-03 4.347110e-01 -5.123680e-01 -5.557160e-02 -Si 8.178430e+00 1.270610e-02 2.740200e+00 -6.080490e-01 -3.868960e-02 -2.309870e-01 -Si 2.262070e-02 -7.415520e-03 -1.350180e-03 1.808200e-01 2.277900e-01 -4.730770e-02 -Si 2.700630e+00 2.740880e+00 -2.058240e-02 -1.437050e-01 -4.420840e-01 3.991680e-01 -Si 5.433840e+00 5.445050e+00 -5.086990e-03 -8.227210e-02 -1.996200e-01 4.003180e-01 -Si 8.155060e+00 8.152280e+00 -1.440200e-02 3.908110e-01 5.560940e-01 5.936930e-02 -Si 2.738730e+00 1.259380e-02 2.732120e+00 -3.667760e-01 -4.880580e-01 1.460050e-01 -Si 5.437050e+00 2.719970e+00 2.699020e+00 1.063200e-02 -5.959210e-02 4.750910e-01 -Si 8.156390e+00 5.438170e+00 2.710590e+00 -2.626430e-01 -2.591240e-04 2.059090e-01 -Si 5.400830e+00 -3.695230e-03 5.418820e+00 1.250350e-02 5.450540e-02 3.020270e-01 -Si 8.112970e+00 2.700930e+00 5.480940e+00 5.564050e-01 -1.402000e-01 -9.634640e-01 -Si 8.163630e+00 2.329850e-02 8.133340e+00 -1.336090e-01 -4.894830e-01 7.887820e-02 -Si -1.487330e-02 5.433330e+00 -2.266760e-03 7.894990e-01 -9.909370e-03 5.813360e-02 -Si 2.746160e+00 8.168730e+00 -1.679770e-04 -5.386920e-02 -3.418200e-01 2.320070e-01 -Si -1.279770e-02 2.695090e+00 2.690050e+00 1.482060e-01 5.534700e-01 1.057590e-01 -Si 2.707410e+00 5.414600e+00 2.719140e+00 2.267130e-02 2.070750e-01 -2.009910e-02 -Si 5.457490e+00 8.128630e+00 2.719430e+00 -1.644100e-01 4.267700e-01 -2.529240e-01 -Si -5.580140e-02 -2.179810e-03 5.420300e+00 6.426250e-01 -1.155360e-01 1.529710e-01 -Si 2.680270e+00 2.744840e+00 5.441170e+00 4.452180e-01 -6.439330e-01 -2.866650e-01 -Si 5.435890e+00 5.449180e+00 5.411040e+00 -3.115230e-01 1.980160e-02 1.988500e-01 -Si 8.107470e+00 8.160050e+00 5.426490e+00 4.050120e-01 -5.734180e-01 -3.338370e-01 -Si 2.704410e+00 -6.389080e-03 8.184940e+00 -2.288740e-02 2.731530e-01 -2.695210e-01 -Si 5.428660e+00 2.700900e+00 8.156850e+00 1.113980e-02 1.742580e-02 2.393180e-02 -Si 8.168260e+00 5.410050e+00 8.150030e+00 9.196480e-02 3.338550e-01 -3.902640e-01 -Si 8.354540e-03 8.132940e+00 2.705090e+00 7.835590e-02 7.407870e-01 -3.622580e-03 -Si 3.465990e-02 5.433780e+00 5.435790e+00 -7.904780e-01 -2.681730e-02 -9.503540e-02 -Si 2.722040e+00 8.134420e+00 5.450550e+00 -3.597730e-01 1.866080e-01 -4.032310e-02 -Si -2.457840e-02 2.690520e+00 8.120260e+00 3.678970e-01 -2.356000e-01 4.377670e-01 -Si 2.722640e+00 5.407270e+00 8.127190e+00 3.059940e-01 2.843870e-01 2.511480e-01 -Si 5.462150e+00 8.128280e+00 8.144540e+00 -8.335920e-01 5.126720e-01 -1.032740e-01 -Si 2.768060e-02 8.119610e+00 8.152650e+00 -6.492270e-01 4.183410e-01 -1.550700e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968404e+02 stress="-5.097602e+02 -5.072856e+02 -5.369458e+02 -9.614618e+02 5.774058e+02 1.101626e+03" pbc="T T T" -Si 6.789650e+00 1.338770e+00 1.357040e+00 -1.576750e-01 1.994270e-01 2.072220e-01 -Si 9.490300e+00 4.101650e+00 1.352520e+00 -9.925150e-02 -4.818040e-01 -1.839980e-01 -Si 9.519100e+00 1.371610e+00 4.055110e+00 -8.312250e-01 4.229390e-01 6.822420e-01 -Si 1.397400e+00 1.346050e+00 1.386150e+00 -4.112020e-01 2.877280e-01 -5.908600e-01 -Si 4.042770e+00 4.045580e+00 1.370470e+00 4.072290e-01 7.778460e-01 -4.916570e-01 -Si 6.847260e+00 6.820560e+00 1.332370e+00 -7.278970e-01 -4.745940e-01 2.095770e-01 -Si 9.536890e+00 9.571550e+00 1.352990e+00 -2.454350e-01 -1.047380e+00 2.908570e-01 -Si 4.065740e+00 1.371870e+00 4.076380e+00 4.888040e-02 2.479960e-01 1.378390e-01 -Si 6.795100e+00 4.085870e+00 4.101510e+00 9.961690e-02 -2.072440e-01 -6.196750e-01 -Si 9.510830e+00 6.803670e+00 4.036390e+00 -2.462040e-02 -4.052180e-01 9.161640e-01 -Si 6.763160e+00 1.340730e+00 6.773010e+00 5.696350e-02 1.462940e-01 6.298140e-01 -Si 9.526480e+00 4.009640e+00 6.776710e+00 -3.819870e-01 1.029290e+00 3.735480e-01 -Si 9.504130e+00 1.374750e+00 9.538750e+00 -3.553550e-01 -3.459300e-02 -1.919960e-01 -Si 1.382150e+00 6.804620e+00 1.366190e+00 -9.917510e-02 -3.379860e-01 -5.802000e-01 -Si 4.091920e+00 9.515760e+00 1.375210e+00 1.527410e-01 -3.927650e-01 -1.477500e-01 -Si 1.339060e+00 4.066160e+00 4.051800e+00 -1.114270e-01 1.817240e-01 -8.453190e-02 -Si 4.059310e+00 6.799000e+00 4.047520e+00 2.621000e-01 -1.456380e-01 2.834470e-01 -Si 6.758890e+00 9.518920e+00 4.076630e+00 4.382190e-01 -1.309290e-01 -6.574580e-02 -Si 1.336530e+00 1.312500e+00 6.774170e+00 -1.427270e-01 6.262480e-01 1.548930e-01 -Si 4.106800e+00 4.068530e+00 6.768320e+00 -3.722000e-01 2.502660e-01 -8.347470e-02 -Si 6.768680e+00 6.783180e+00 6.781600e+00 7.643450e-01 -3.336490e-01 2.165710e-01 -Si 9.478920e+00 9.463760e+00 6.737040e+00 2.470240e-01 3.079540e-01 1.116250e+00 -Si 4.057200e+00 1.342170e+00 9.562190e+00 9.600670e-02 5.704480e-01 -8.891660e-01 -Si 6.793620e+00 4.098180e+00 9.497380e+00 -5.746980e-01 -8.305300e-02 2.026080e-01 -Si 9.527570e+00 6.781720e+00 9.516900e+00 -1.774680e-01 1.273560e-01 -2.156900e-01 -Si 1.328470e+00 9.521730e+00 4.115080e+00 5.226000e-01 -3.232340e-01 -3.232670e-01 -Si 1.365550e+00 6.768210e+00 6.825180e+00 2.261840e-01 -1.101390e-01 -4.269800e-01 -Si 4.033200e+00 9.514790e+00 6.819500e+00 7.770020e-01 -2.810740e-01 4.689600e-02 -Si 1.348730e+00 4.061560e+00 9.450040e+00 -3.417840e-01 2.561560e-02 3.880690e-01 -Si 4.083330e+00 6.809680e+00 9.513960e+00 -5.577180e-02 -6.006240e-01 -4.726480e-01 -Si 6.784110e+00 9.508160e+00 9.469250e+00 3.774630e-01 7.442920e-02 3.905680e-01 -Si 1.387840e+00 9.454210e+00 9.507970e+00 -4.277720e-01 7.186930e-01 1.431800e-01 -Si 5.423380e+00 -1.235490e-02 -8.527970e-03 3.315470e-01 -5.481630e-02 2.896670e-01 -Si 8.090590e+00 2.748380e+00 1.069260e-02 7.820160e-01 -3.001500e-01 -1.020460e-02 -Si 8.176580e+00 1.604660e-02 2.751350e+00 -5.532760e-01 -8.958790e-02 -4.986910e-01 -Si 2.412360e-02 5.167190e-03 -2.087030e-03 4.519030e-01 7.061070e-02 -7.148220e-02 -Si 2.692430e+00 2.751400e+00 -2.103450e-02 2.533220e-02 -6.675910e-01 4.348830e-01 -Si 5.413520e+00 5.458420e+00 7.739680e-03 3.555070e-01 -3.429770e-01 2.175980e-01 -Si 8.164180e+00 8.170480e+00 -5.722560e-03 3.870710e-01 4.292340e-01 -2.211130e-01 -Si 2.751300e+00 1.614230e-03 2.736160e+00 -5.596450e-01 -2.447840e-01 2.521980e-01 -Si 5.420860e+00 2.725600e+00 2.700830e+00 3.254720e-01 -2.379270e-01 4.642550e-01 -Si 8.154780e+00 5.441120e+00 2.702640e+00 -7.706890e-02 4.253810e-03 2.337810e-01 -Si 5.409720e+00 -8.417500e-04 5.429540e+00 -3.453570e-01 -5.230800e-02 1.427940e-01 -Si 8.121150e+00 2.710500e+00 5.493790e+00 3.710910e-01 -2.869060e-01 -1.353720e+00 -Si 8.162270e+00 2.296190e-02 8.133100e+00 -1.050850e-01 -4.583920e-01 -7.271150e-02 -Si -2.608020e-03 5.415780e+00 -8.968730e-03 5.510620e-01 2.979270e-01 1.268300e-01 -Si 2.762360e+00 8.154170e+00 -1.709560e-02 -3.522840e-01 -6.384940e-02 7.127310e-01 -Si -3.009510e-02 2.704840e+00 2.680150e+00 5.351820e-01 2.713710e-01 2.345670e-01 -Si 2.714350e+00 5.422930e+00 2.709290e+00 -1.533890e-01 2.068950e-02 1.109920e-01 -Si 5.463460e+00 8.123570e+00 2.709260e+00 -3.025220e-01 4.774400e-01 -1.457950e-01 -Si -7.402140e-02 6.159460e-03 5.424740e+00 7.807250e-01 -2.321930e-01 -2.975280e-02 -Si 2.677720e+00 2.749620e+00 5.421710e+00 4.056250e-01 -7.457380e-01 1.843150e-01 -Si 5.451440e+00 5.458540e+00 5.395850e+00 -5.825730e-01 -2.295290e-01 3.458910e-01 -Si 8.108450e+00 8.144410e+00 5.421210e+00 1.651530e-01 -2.818630e-01 -4.122520e-01 -Si 2.690120e+00 5.257150e-03 8.186160e+00 1.854050e-01 -1.372490e-01 -2.164150e-01 -Si 5.430900e+00 2.719760e+00 8.155370e+00 -1.236910e-01 -4.168220e-01 1.711240e-01 -Si 8.170740e+00 5.402840e+00 8.162000e+00 2.534910e-02 3.928230e-01 -6.820860e-01 -Si 1.460260e-02 8.134840e+00 2.716830e+00 -4.321270e-02 8.172550e-01 -2.201820e-01 -Si 2.790980e-02 5.420570e+00 5.452470e+00 -6.530580e-01 1.338160e-01 -5.301970e-01 -Si 2.718100e+00 8.125340e+00 5.469320e+00 -3.775130e-01 3.375680e-01 -3.834490e-01 -Si -3.742290e-02 2.686060e+00 8.128490e+00 7.484140e-01 -2.079690e-01 1.805560e-01 -Si 2.722980e+00 5.404040e+00 8.135900e+00 4.649110e-01 3.789670e-01 1.925470e-01 -Si 5.463200e+00 8.119760e+00 8.151600e+00 -8.252730e-01 5.925840e-01 -2.877250e-01 -Si 3.828000e-02 8.123870e+00 8.147900e+00 -7.765180e-01 2.217880e-01 -1.810590e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966729e+02 stress="-4.044024e+02 -4.378120e+02 -4.839641e+02 -1.122976e+03 1.215586e+03 2.126712e+03" pbc="T T T" -Si 6.788100e+00 1.339600e+00 1.360530e+00 -3.176570e-01 1.064670e-01 2.332370e-01 -Si 9.491140e+00 4.099680e+00 1.359160e+00 -2.295870e-01 -4.314370e-01 -5.159760e-01 -Si 9.507540e+00 1.380090e+00 4.053630e+00 -6.681290e-01 3.836170e-01 6.787790e-01 -Si 1.408810e+00 1.342800e+00 1.388480e+00 -5.905390e-01 4.005400e-01 -4.582910e-01 -Si 4.050010e+00 4.047530e+00 1.365870e+00 1.180740e-01 7.615230e-01 -3.664760e-01 -Si 6.862220e+00 6.815130e+00 1.326040e+00 -8.849640e-01 -2.177980e-01 2.188120e-01 -Si 9.554950e+00 9.574590e+00 1.350470e+00 -4.273950e-01 -8.116140e-01 5.116700e-01 -Si 4.065950e+00 1.372040e+00 4.085260e+00 9.560450e-02 9.819130e-02 3.236310e-02 -Si 6.804480e+00 4.089160e+00 4.080360e+00 -1.026870e-02 -2.645640e-01 -3.024370e-01 -Si 9.508550e+00 6.801050e+00 4.036650e+00 9.911930e-02 -4.938760e-01 8.663130e-01 -Si 6.753640e+00 1.340080e+00 6.764020e+00 3.426660e-01 3.397330e-01 8.717530e-01 -Si 9.533570e+00 4.007720e+00 6.777950e+00 -5.587520e-01 9.451630e-01 5.991230e-01 -Si 9.515290e+00 1.379770e+00 9.532870e+00 -6.811960e-01 -2.182600e-01 -6.378370e-02 -Si 1.372240e+00 6.804110e+00 1.366240e+00 1.611360e-01 -2.808530e-01 -6.514140e-01 -Si 4.086940e+00 9.522040e+00 1.379660e+00 3.056150e-01 -6.915420e-01 -3.614730e-01 -Si 1.335570e+00 4.065630e+00 4.041030e+00 -1.279160e-01 3.108880e-01 -3.919320e-02 -Si 4.056950e+00 6.792250e+00 4.052790e+00 3.056110e-01 1.367610e-01 1.480140e-01 -Si 6.746270e+00 9.529510e+00 4.072870e+00 6.538540e-01 -4.167370e-01 5.649740e-02 -Si 1.326280e+00 1.305930e+00 6.776480e+00 -5.753800e-02 9.078380e-01 4.791340e-03 -Si 4.106980e+00 4.080380e+00 6.771920e+00 -3.573740e-01 1.542050e-01 -3.400590e-01 -Si 6.764600e+00 6.776310e+00 6.778710e+00 8.794730e-01 -2.739130e-01 3.283030e-01 -Si 9.477670e+00 9.457530e+00 6.735770e+00 1.571630e-01 3.219240e-01 1.036910e+00 -Si 4.048760e+00 1.335230e+00 9.565090e+00 2.459460e-01 8.035940e-01 -9.363110e-01 -Si 6.787520e+00 4.099860e+00 9.511790e+00 -5.568630e-01 3.994450e-03 1.864680e-01 -Si 9.524230e+00 6.786760e+00 9.511210e+00 3.958640e-02 9.752890e-02 -3.280260e-02 -Si 1.323480e+00 9.531380e+00 4.110020e+00 6.248700e-01 -4.679870e-01 5.174130e-02 -Si 1.373880e+00 6.747060e+00 6.824010e+00 -1.805620e-02 1.097800e-01 -2.599180e-01 -Si 4.045330e+00 9.504700e+00 6.828680e+00 4.379670e-01 -3.338560e-02 2.756420e-02 -Si 1.349210e+00 4.058150e+00 9.441520e+00 -2.765330e-01 -5.727570e-02 4.736280e-01 -Si 4.088900e+00 6.816470e+00 9.510700e+00 -1.126020e-01 -8.030820e-01 -4.154610e-01 -Si 6.779600e+00 9.506410e+00 9.460100e+00 5.065060e-01 4.006180e-02 5.371800e-01 -Si 1.387600e+00 9.447950e+00 9.517230e+00 -3.718660e-01 8.325500e-01 -9.242110e-03 -Si 5.428770e+00 -2.338840e-02 -1.265200e-02 2.001240e-01 1.404140e-01 3.725010e-01 -Si 8.084450e+00 2.733280e+00 1.213670e-02 9.557810e-01 -5.792100e-02 1.562760e-02 -Si 8.170050e+00 1.862120e-02 2.758280e+00 -4.045980e-01 -1.351650e-01 -6.861480e-01 -Si 2.936900e-02 1.835140e-02 -3.407130e-03 5.305010e-01 -9.401600e-02 -5.316840e-02 -Si 2.684460e+00 2.756300e+00 -1.782670e-02 2.189760e-01 -7.314660e-01 3.661420e-01 -Si 5.396190e+00 5.468900e+00 2.236970e-02 7.205790e-01 -4.078760e-01 -5.603100e-02 -Si 8.176530e+00 8.192250e+00 1.106330e-03 2.634280e-01 1.375830e-01 -4.340030e-01 -Si 2.759140e+00 -1.141720e-02 2.742290e+00 -6.405930e-01 6.870320e-02 2.524410e-01 -Si 5.407410e+00 2.729240e+00 2.706530e+00 5.540570e-01 -3.318410e-01 3.344640e-01 -Si 8.152520e+00 5.444090e+00 2.696660e+00 1.283120e-01 -8.971120e-03 2.178260e-01 -Si 5.415730e+00 1.578580e-03 5.441480e+00 -5.795680e-01 -1.369410e-01 -2.101500e-02 -Si 8.132430e+00 2.717720e+00 5.495250e+00 7.382230e-02 -2.979150e-01 -1.425610e+00 -Si 8.160000e+00 1.875900e-02 8.132280e+00 -8.016690e-02 -3.291220e-01 -1.571140e-01 -Si 1.426700e-02 5.400750e+00 -1.461480e-02 1.416530e-01 5.391120e-01 1.492010e-01 -Si 2.775570e+00 8.139060e+00 -2.803860e-02 -6.016530e-01 1.998370e-01 1.003290e+00 -Si -4.290110e-02 2.716880e+00 2.672250e+00 7.765810e-01 -6.310480e-02 3.437020e-01 -Si 2.720000e+00 5.431460e+00 2.700360e+00 -2.846270e-01 -1.415060e-01 2.023170e-01 -Si 5.466870e+00 8.122540e+00 2.697880e+00 -3.942780e-01 4.190010e-01 2.005340e-02 -Si -8.561980e-02 1.253660e-02 5.428950e+00 8.018000e-01 -3.040200e-01 -1.768920e-01 -Si 2.678600e+00 2.748110e+00 5.403820e+00 2.776290e-01 -6.786180e-01 6.190830e-01 -Si 5.462100e+00 5.465930e+00 5.383590e+00 -6.899320e-01 -4.773180e-01 4.447690e-01 -Si 8.110880e+00 8.126400e+00 5.412500e+00 -3.679110e-02 7.916730e-02 -3.351830e-01 -Si 2.677410e+00 1.575560e-02 8.185500e+00 3.833760e-01 -5.049430e-01 -1.840410e-01 -Si 5.432070e+00 2.735150e+00 8.155310e+00 -2.559110e-01 -6.995530e-01 2.466680e-01 -Si 8.173400e+00 5.398960e+00 8.168270e+00 -9.413670e-02 3.841140e-01 -7.633310e-01 -Si 2.048930e-02 8.143580e+00 2.726730e+00 -1.511650e-01 6.482810e-01 -3.565910e-01 -Si 1.564830e-02 5.408480e+00 5.464680e+00 -3.797380e-01 2.502370e-01 -8.349410e-01 -Si 2.711010e+00 8.119130e+00 5.484830e+00 -2.684390e-01 4.324100e-01 -6.735990e-01 -Si -4.397830e-02 2.679890e+00 8.138270e+00 9.357540e-01 -7.050530e-02 -8.848310e-02 -Si 2.727210e+00 5.403980e+00 8.146230e+00 4.850150e-01 3.710310e-01 8.596080e-02 -Si 5.457330e+00 8.116220e+00 8.156250e+00 -5.864260e-01 5.256570e-01 -3.901860e-01 -Si 4.233830e-02 8.130010e+00 8.141630e+00 -7.253260e-01 -1.677840e-02 -1.480160e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966192e+02 stress="-2.196712e+02 -2.876131e+02 -3.337051e+02 -9.394726e+02 1.544000e+03 2.491948e+03" pbc="T T T" -Si 6.783900e+00 1.341360e+00 1.365970e+00 -3.768670e-01 2.569170e-02 1.923870e-01 -Si 9.490110e+00 4.094060e+00 1.361450e+00 -2.248010e-01 -2.899880e-01 -7.175400e-01 -Si 9.490380e+00 1.391750e+00 4.057840e+00 -3.140310e-01 1.822370e-01 4.804790e-01 -Si 1.415230e+00 1.342920e+00 1.386960e+00 -6.666620e-01 4.152310e-01 -2.191270e-01 -Si 4.058290e+00 4.055890e+00 1.358200e+00 -1.451170e-01 5.707350e-01 -1.393800e-01 -Si 6.869700e+00 6.807880e+00 1.321560e+00 -8.712480e-01 1.076760e-01 1.966050e-01 -Si 9.569380e+00 9.570790e+00 1.352230e+00 -5.361510e-01 -4.056880e-01 5.838640e-01 -Si 4.066960e+00 1.373020e+00 4.094410e+00 1.014900e-01 -9.121850e-02 -7.440750e-02 -Si 6.813750e+00 4.090210e+00 4.056650e+00 -1.478050e-01 -2.624240e-01 6.062960e-02 -Si 9.507110e+00 6.794290e+00 4.044210e+00 2.017770e-01 -4.227080e-01 6.067790e-01 -Si 6.747020e+00 1.342290e+00 6.762370e+00 5.698610e-01 4.518440e-01 8.935340e-01 -Si 9.535940e+00 4.013800e+00 6.784190e+00 -6.255610e-01 6.791900e-01 6.190240e-01 -Si 9.520740e+00 1.382890e+00 9.526410e+00 -8.094030e-01 -4.210570e-01 2.038940e-02 -Si 1.363660e+00 6.801240e+00 1.360830e+00 3.491510e-01 -1.539340e-01 -5.342540e-01 -Si 4.084510e+00 9.522520e+00 1.381070e+00 3.476520e-01 -8.079400e-01 -4.719820e-01 -Si 1.331040e+00 4.067690e+00 4.029980e+00 -7.196790e-02 3.412480e-01 8.078190e-02 -Si 4.057170e+00 6.786660e+00 4.059310e+00 2.717460e-01 4.012060e-01 -5.165850e-03 -Si 6.739150e+00 9.536590e+00 4.069570e+00 7.249490e-01 -6.076010e-01 1.427010e-01 -Si 1.315600e+00 1.307000e+00 6.778850e+00 1.048600e-01 9.597750e-01 -1.245620e-01 -Si 4.104120e+00 4.093470e+00 6.772690e+00 -3.062590e-01 -5.107300e-02 -4.634940e-01 -Si 6.767910e+00 6.767150e+00 6.778560e+00 7.656240e-01 -1.147320e-01 3.299770e-01 -Si 9.477760e+00 9.454050e+00 6.743220e+00 3.796800e-02 2.983520e-01 7.210640e-01 -Si 4.042400e+00 1.335020e+00 9.560070e+00 3.545640e-01 8.133880e-01 -7.988370e-01 -Si 6.776770e+00 4.101530e+00 9.527740e+00 -3.658170e-01 3.247970e-02 9.186710e-02 -Si 9.521210e+00 6.792620e+00 9.505210e+00 2.299020e-01 3.173190e-02 1.219840e-01 -Si 1.323770e+00 9.537070e+00 4.105350e+00 6.000970e-01 -5.295850e-01 3.541100e-01 -Si 1.382040e+00 6.726850e+00 6.820600e+00 -2.857580e-01 3.386720e-01 -1.087000e-01 -Si 4.061120e+00 9.494320e+00 6.838030e+00 -3.104960e-02 2.038790e-01 -7.304750e-02 -Si 1.347410e+00 4.054260e+00 9.437060e+00 -8.582140e-02 -1.101330e-01 5.415110e-01 -Si 4.093520e+00 6.816510e+00 9.503970e+00 -1.403670e-01 -8.131910e-01 -2.138100e-01 -Si 6.779360e+00 9.505010e+00 9.455500e+00 5.212760e-01 1.370350e-02 5.874180e-01 -Si 1.384210e+00 9.448720e+00 9.526410e+00 -2.577290e-01 7.753760e-01 -1.715280e-01 -Si 5.435850e+00 -3.320090e-02 -1.364990e-02 1.985130e-02 3.564280e-01 3.535840e-01 -Si 8.086340e+00 2.717670e+00 1.369820e-02 8.946630e-01 1.694300e-01 1.798320e-02 -Si 8.160080e+00 2.005100e-02 2.759410e+00 -2.056730e-01 -1.583980e-01 -7.394710e-01 -Si 3.901360e-02 3.074220e-02 -5.150500e-03 3.908670e-01 -2.392860e-01 1.127370e-02 -Si 2.678360e+00 2.755030e+00 -1.153510e-02 3.944670e-01 -6.402030e-01 2.126450e-01 -Si 5.384960e+00 5.475930e+00 3.650450e-02 9.412390e-01 -3.977040e-01 -3.494380e-01 -Si 8.191090e+00 8.215130e+00 4.299720e-03 6.042330e-02 -2.602990e-01 -5.191850e-01 -Si 2.761560e+00 -2.386740e-02 2.750510e+00 -6.026900e-01 3.700900e-01 1.379890e-01 -Si 5.398620e+00 2.730110e+00 2.715050e+00 6.492200e-01 -3.202470e-01 1.173160e-01 -Si 8.151340e+00 5.446970e+00 2.692530e+00 2.970740e-01 -4.311720e-02 1.615130e-01 -Si 5.416900e+00 2.851380e-03 5.453260e+00 -6.222850e-01 -1.818890e-01 -1.496260e-01 -Si 8.144310e+00 2.722460e+00 5.484710e+00 -2.721450e-01 -1.858510e-01 -1.160400e+00 -Si 8.157050e+00 1.177310e-02 8.130180e+00 -6.252100e-02 -1.390910e-01 -1.512480e-01 -Si 3.230680e-02 5.390270e+00 -1.901260e-02 -3.395440e-01 6.725590e-01 1.255970e-01 -Si 2.783680e+00 8.125610e+00 -3.055060e-02 -7.557110e-01 3.997420e-01 1.034860e+00 -Si -4.917560e-02 2.728400e+00 2.667270e+00 8.254210e-01 -3.661910e-01 4.135480e-01 -Si 2.723250e+00 5.438810e+00 2.693130e+00 -3.490100e-01 -2.375170e-01 2.478480e-01 -Si 5.466940e+00 8.125040e+00 2.686690e+00 -4.070260e-01 2.808910e-01 2.161960e-01 -Si -9.040810e-02 1.634620e-02 5.431700e+00 7.160070e-01 -3.149350e-01 -2.562100e-01 -Si 2.681820e+00 2.740900e+00 5.391130e+00 9.558070e-02 -4.460150e-01 9.084890e-01 -Si 5.466970e+00 5.469260e+00 5.375100e+00 -6.231160e-01 -6.549970e-01 4.815610e-01 -Si 8.113060e+00 8.109060e+00 5.401020e+00 -1.464280e-01 4.221440e-01 -1.115570e-01 -Si 2.667950e+00 2.202210e-02 8.183240e+00 5.287680e-01 -7.268510e-01 -1.809120e-01 -Si 5.431080e+00 2.744700e+00 8.157300e+00 -3.428270e-01 -7.606750e-01 2.269100e-01 -Si 8.175240e+00 5.398340e+00 8.168160e+00 -2.337380e-01 3.242610e-01 -5.965370e-01 -Si 2.510950e-02 8.157740e+00 2.733650e+00 -2.151730e-01 2.725180e-01 -3.895690e-01 -Si 1.765150e-04 5.398500e+00 5.469870e+00 -3.524110e-02 3.008890e-01 -9.325410e-01 -Si 2.701690e+00 8.116580e+00 5.494650e+00 -5.249210e-02 4.517150e-01 -8.259640e-01 -Si -4.267270e-02 2.673170e+00 8.147330e+00 8.787900e-01 1.364000e-01 -3.019260e-01 -Si 2.735500e+00 5.407030e+00 8.157270e+00 3.571210e-01 2.507970e-01 -6.334430e-02 -Si 5.446550e+00 8.117110e+00 8.157610e+00 -1.775150e-01 3.394160e-01 -3.979630e-01 -Si 4.027430e-02 8.136020e+00 8.134140e+00 -5.248600e-01 -2.351590e-01 -5.067890e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966581e+02 stress="-6.570276e+01 -1.253516e+02 -1.778728e+02 -4.674142e+02 1.441020e+03 2.110386e+03" pbc="T T T" -Si 6.776540e+00 1.343360e+00 1.373010e+00 -3.127660e-01 -2.623460e-02 8.033180e-02 -Si 9.487240e+00 4.086000e+00 1.357710e+00 -8.529880e-02 -9.669420e-02 -7.424600e-01 -Si 9.470590e+00 1.404900e+00 4.066080e+00 1.411240e-01 -1.346110e-01 1.479950e-01 -Si 1.416000e+00 1.346540e+00 1.383570e+00 -6.233560e-01 3.356430e-01 5.329340e-02 -Si 4.065390e+00 4.069070e+00 1.349370e+00 -3.194280e-01 2.608610e-01 1.347930e-01 -Si 6.869810e+00 6.801550e+00 1.318760e+00 -7.104550e-01 4.328800e-01 1.598530e-01 -Si 9.579270e+00 9.563550e+00 1.358890e+00 -5.673330e-01 5.474930e-02 4.845360e-01 -Si 4.068800e+00 1.373230e+00 4.102940e+00 6.186820e-02 -2.548290e-01 -1.606970e-01 -Si 6.821750e+00 4.089060e+00 4.033450e+00 -2.877670e-01 -1.994670e-01 3.989550e-01 -Si 9.507360e+00 6.784020e+00 4.056880e+00 2.590030e-01 -2.034270e-01 2.063960e-01 -Si 6.745200e+00 1.348300e+00 6.768230e+00 6.782120e-01 4.604300e-01 6.990780e-01 -Si 9.533030e+00 4.025630e+00 6.795590e+00 -5.740520e-01 3.049420e-01 4.197230e-01 -Si 9.519390e+00 1.382430e+00 9.520090e+00 -7.177440e-01 -5.833710e-01 5.077540e-02 -Si 1.357990e+00 6.797060e+00 1.350940e+00 4.166800e-01 7.230680e-04 -2.616620e-01 -Si 4.084980e+00 9.516210e+00 1.378520e+00 2.741410e-01 -7.083180e-01 -4.492060e-01 -Si 1.325930e+00 4.072610e+00 4.019660e+00 4.988080e-02 2.526210e-01 2.565690e-01 -Si 4.059670e+00 6.784450e+00 4.065800e+00 1.789790e-01 5.668070e-01 -1.505390e-01 -Si 6.738160e+00 9.538540e+00 4.067450e+00 6.419400e-01 -6.667570e-01 1.733500e-01 -Si 1.305840e+00 1.316130e+00 6.780190e+00 3.081760e-01 7.582800e-01 -1.977430e-01 -Si 4.098650e+00 4.106070e+00 6.769590e+00 -2.237110e-01 -3.262950e-01 -4.290880e-01 -Si 6.777660e+00 6.757050e+00 6.781160e+00 4.650840e-01 1.019020e-01 2.189590e-01 -Si 9.478170e+00 9.453100e+00 6.756770e+00 -7.475940e-02 2.454980e-01 2.546670e-01 -Si 4.039050e+00 1.341640e+00 9.548310e+00 3.971990e-01 5.931210e-01 -5.126530e-01 -Si 6.762960e+00 4.103420e+00 9.544430e+00 -4.270880e-02 -1.646540e-02 -8.591340e-02 -Si 9.520110e+00 6.798720e+00 9.500220e+00 3.403790e-01 -6.513920e-02 2.105030e-01 -Si 1.329120e+00 9.538280e+00 4.103620e+00 4.564380e-01 -4.978020e-01 5.093300e-01 -Si 1.387780e+00 6.709550e+00 6.816210e+00 -5.035160e-01 5.458200e-01 -1.788000e-02 -Si 4.076650e+00 9.485640e+00 6.846710e+00 -5.116650e-01 3.668330e-01 -2.392400e-01 -Si 1.344920e+00 4.049470e+00 9.437220e+00 1.737060e-01 -1.055760e-01 5.835980e-01 -Si 4.096970e+00 6.809690e+00 9.495470e+00 -1.399630e-01 -6.302150e-01 7.734470e-02 -Si 6.783510e+00 9.503740e+00 9.455860e+00 4.239610e-01 1.026100e-02 5.374100e-01 -Si 1.378640e+00 9.456040e+00 9.534140e+00 -1.092010e-01 5.634740e-01 -3.132910e-01 -Si 5.443070e+00 -3.997360e-02 -1.168160e-02 -1.803390e-01 5.421850e-01 2.363360e-01 -Si 8.095750e+00 2.703470e+00 1.539820e-02 6.065140e-01 3.402960e-01 -2.147280e-03 -Si 8.148340e+00 2.014540e-02 2.754310e+00 -3.095050e-03 -1.469540e-01 -6.339620e-01 -Si 5.188670e-02 4.110360e-02 -6.774200e-03 7.260480e-02 -3.487230e-01 1.071600e-01 -Si 2.675600e+00 2.748350e+00 -3.447360e-03 5.175270e-01 -4.339760e-01 1.740340e-02 -Si 5.381680e+00 5.479590e+00 4.767750e-02 9.832980e-01 -3.339600e-01 -5.880290e-01 -Si 8.206150e+00 8.235750e+00 3.141220e-03 -1.628900e-01 -6.766640e-01 -4.555870e-01 -Si 2.758870e+00 -3.320300e-02 2.759840e+00 -4.646200e-01 5.826340e-01 -6.829090e-02 -Si 5.395300e+00 2.728300e+00 2.724550e+00 5.936880e-01 -2.161160e-01 -1.322370e-01 -Si 8.152650e+00 5.449470e+00 2.689760e+00 3.858850e-01 -9.010690e-02 7.257370e-02 -Si 5.412870e+00 2.594090e-03 5.463800e+00 -4.585480e-01 -1.821100e-01 -2.231360e-01 -Si 8.153870e+00 2.725650e+00 5.464400e+00 -5.866560e-01 -8.638210e-04 -6.275120e-01 -Si 8.153550e+00 3.597890e-03 8.126840e+00 -5.263210e-02 5.858350e-02 -6.168400e-02 -Si 4.746780e-02 5.385490e+00 -2.235450e-02 -7.684450e-01 6.851730e-01 7.023510e-02 -Si 2.785390e+00 8.115530e+00 -2.436430e-02 -7.912840e-01 5.078680e-01 8.020780e-01 -Si -4.849600e-02 2.736860e+00 2.665810e+00 6.861440e-01 -5.653410e-01 4.320470e-01 -Si 2.723560e+00 5.444200e+00 2.688010e+00 -3.403790e-01 -2.441750e-01 2.569560e-01 -Si 5.463580e+00 8.129940e+00 2.677350e+00 -3.292780e-01 1.096400e-01 4.026030e-01 -Si -8.910590e-02 1.749690e-02 5.432300e+00 5.476340e-01 -2.620640e-01 -2.518550e-01 -Si 2.685850e+00 2.729940e+00 5.386090e+00 -9.385390e-02 -9.558360e-02 9.803110e-01 -Si 5.466580e+00 5.467070e+00 5.370710e+00 -4.223700e-01 -7.073200e-01 4.551220e-01 -Si 8.114070e+00 8.095270e+00 5.388640e+00 -1.388650e-01 6.698280e-01 2.063610e-01 -Si 2.662970e+00 2.219490e-02 8.179410e+00 5.880520e-01 -7.416490e-01 -1.976930e-01 -Si 5.427200e+00 2.747870e+00 8.161170e+00 -3.530640e-01 -5.979720e-01 1.190550e-01 -Si 8.175090e+00 5.400490e+00 8.163080e+00 -3.540340e-01 2.374570e-01 -2.229960e-01 -Si 2.792530e-02 8.174160e+00 2.737280e+00 -2.182920e-01 -2.175450e-01 -3.247770e-01 -Si -1.560530e-02 5.391050e+00 5.467210e+00 2.991640e-01 2.900860e-01 -8.064300e-01 -Si 2.691960e+00 8.117850e+00 5.497520e+00 2.169120e-01 3.867360e-01 -7.952350e-01 -Si -3.398250e-02 2.667630e+00 8.153870e+00 5.952700e-01 3.530780e-01 -4.108990e-01 -Si 2.746770e+00 5.412170e+00 8.167750e+00 1.098930e-01 4.342990e-02 -2.314050e-01 -Si 5.434280e+00 8.120870e+00 8.155630e+00 2.926680e-01 9.128220e-02 -3.151100e-01 -Si 3.376310e-02 8.140070e+00 8.126250e+00 -2.396550e-01 -3.767980e-01 9.365600e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966924e+02 stress="-4.939104e+01 -6.046479e+01 -1.480184e+02 1.655291e+02 9.043236e+02 1.134119e+03" pbc="T T T" -Si 6.766580e+00 1.345160e+00 1.380700e+00 -1.416020e-01 -3.964020e-02 -8.753610e-02 -Si 9.483700e+00 4.077100e+00 1.347720e+00 1.445590e-01 9.540650e-02 -5.852180e-01 -Si 9.452000e+00 1.416860e+00 4.075570e+00 5.765100e-01 -4.869150e-01 -2.268750e-01 -Si 1.411500e+00 1.352990e+00 1.380610e+00 -4.700740e-01 1.852060e-01 2.799810e-01 -Si 4.069830e+00 4.084470e+00 1.341670e+00 -3.713930e-01 -8.861960e-02 3.870350e-01 -Si 6.863890e+00 6.798880e+00 1.317340e+00 -4.527430e-01 6.807050e-01 1.292990e-01 -Si 9.584330e+00 9.556710e+00 1.369600e+00 -5.336840e-01 4.378820e-01 2.404110e-01 -Si 4.071150e+00 1.371320e+00 4.110110e+00 -1.227450e-02 -3.380970e-01 -2.140940e-01 -Si 6.827300e+00 4.086220e+00 4.013600e+00 -4.010740e-01 -8.892390e-02 6.477780e-01 -Si 9.509800e+00 6.772060e+00 4.071290e+00 2.571330e-01 1.032700e-01 -2.325410e-01 -Si 6.749110e+00 1.358200e+00 6.779980e+00 6.311300e-01 3.648280e-01 3.512650e-01 -Si 9.525250e+00 4.040070e+00 6.810470e+00 -4.289980e-01 -8.207380e-02 6.212000e-02 -Si 9.512010e+00 1.377030e+00 9.514170e+00 -4.447150e-01 -6.432420e-01 4.186920e-02 -Si 1.355810e+00 6.792870e+00 1.338860e+00 3.516040e-01 1.367110e-01 9.348830e-02 -Si 4.087740e+00 9.503960e+00 1.372210e+00 1.099510e-01 -4.130020e-01 -2.961120e-01 -Si 1.321280e+00 4.079620e+00 4.011560e+00 2.099890e-01 6.292970e-02 4.466270e-01 -Si 4.063690e+00 6.786990e+00 4.071020e+00 5.799350e-02 5.763020e-01 -2.604860e-01 -Si 6.742590e+00 9.534870e+00 4.066790e+00 4.336420e-01 -5.850120e-01 1.526490e-01 -Si 1.298720e+00 1.331630e+00 6.779890e+00 5.011530e-01 3.550270e-01 -1.980890e-01 -Si 4.091270e+00 4.115870e+00 6.762900e+00 -1.200160e-01 -6.006990e-01 -2.551880e-01 -Si 6.791340e+00 6.747830e+00 6.785590e+00 6.651490e-02 3.117650e-01 2.621230e-02 -Si 9.477980e+00 9.454250e+00 6.772480e+00 -1.441850e-01 1.798240e-01 -2.391710e-01 -Si 4.039050e+00 1.353220e+00 9.532190e+00 3.667580e-01 2.005530e-01 -1.511460e-01 -Si 6.748830e+00 4.105120e+00 9.560330e+00 3.307960e-01 -1.309410e-01 -3.198610e-01 -Si 9.521850e+00 6.804260e+00 9.496970e+00 3.384320e-01 -1.712770e-01 2.152120e-01 -Si 1.338340e+00 9.535270e+00 4.106140e+00 2.316160e-01 -3.849280e-01 4.876490e-01 -Si 1.389270e+00 6.696890e+00 6.811610e+00 -6.111740e-01 7.028150e-01 2.848950e-04 -Si 4.087860e+00 9.480020e+00 6.853320e+00 -8.776030e-01 4.176370e-01 -4.286030e-01 -Si 1.343910e+00 4.043820e+00 9.442370e+00 4.216350e-01 -3.688570e-02 5.853290e-01 -Si 4.099220e+00 6.797570e+00 9.487640e+00 -1.189200e-01 -3.013830e-01 3.779710e-01 -Si 6.791240e+00 9.502580e+00 9.460790e+00 2.411780e-01 3.123360e-02 4.079200e-01 -Si 1.372120e+00 9.468120e+00 9.539200e+00 4.316080e-02 2.485530e-01 -4.105550e-01 -Si 5.448770e+00 -4.214750e-02 -7.733090e-03 -3.636750e-01 6.471810e-01 5.037800e-02 -Si 8.110260e+00 2.692130e+00 1.706590e-02 1.672090e-01 4.244680e-01 -4.169460e-02 -Si 8.136550e+00 1.900290e-02 2.743860e+00 1.648660e-01 -1.005130e-01 -3.839400e-01 -Si 6.532120e-02 4.850220e-02 -7.476070e-03 -3.320430e-01 -4.127040e-01 2.048560e-01 -Si 2.677240e+00 2.737970e+00 4.801230e-03 5.672010e-01 -1.715540e-01 -1.617710e-01 -Si 5.386720e+00 5.480390e+00 5.388110e-02 8.544160e-01 -2.457400e-01 -7.139850e-01 -Si 8.219840e+00 8.250630e+00 -1.840610e-03 -3.495270e-01 -1.013340e+00 -2.673260e-01 -Si 2.752240e+00 -3.763610e-02 2.768560e+00 -2.621960e-01 6.537160e-01 -3.172140e-01 -Si 5.396980e+00 2.724660e+00 2.732940e+00 4.068840e-01 -6.127030e-02 -3.512330e-01 -Si 8.157210e+00 5.451200e+00 2.687600e+00 3.728500e-01 -1.325140e-01 -3.493070e-02 -Si 5.405020e+00 8.006270e-04 5.472470e+00 -1.311660e-01 -1.433240e-01 -2.419970e-01 -Si 8.158480e+00 2.728850e+00 5.438780e+00 -7.869490e-01 1.902220e-01 3.267090e-02 -Si 8.149590e+00 -4.105620e-03 8.123010e+00 -4.753600e-02 2.127660e-01 7.666050e-02 -Si 5.614880e-02 5.386510e+00 -2.510020e-02 -1.030490e+00 5.910860e-01 4.920660e-03 -Si 2.780380e+00 8.109750e+00 -1.143820e-02 -7.073610e-01 5.196260e-01 3.618460e-01 -Si -4.202270e-02 2.740560e+00 2.668020e+00 4.083010e-01 -6.155940e-01 3.938780e-01 -Si 2.721000e+00 5.447540e+00 2.685080e+00 -2.672930e-01 -1.649480e-01 2.473450e-01 -Si 5.457450e+00 8.135790e+00 2.671440e+00 -1.766280e-01 -4.929540e-02 5.371070e-01 -Si -8.313290e-02 1.643130e-02 5.430790e+00 3.338810e-01 -1.614670e-01 -1.683880e-01 -Si 2.689110e+00 2.718180e+00 5.389300e+00 -2.429640e-01 2.869830e-01 8.203040e-01 -Si 5.462610e+00 5.458900e+00 5.370190e+00 -1.622480e-01 -6.073760e-01 3.763470e-01 -Si 8.113960e+00 8.087140e+00 5.378050e+00 -2.539140e-02 7.737870e-01 5.351620e-01 -Si 2.662970e+00 1.615050e-02 8.173890e+00 5.470590e-01 -5.443550e-01 -2.111230e-01 -Si 5.420350e+00 2.746020e+00 8.166030e+00 -2.758000e-01 -2.759570e-01 -4.132390e-02 -Si 8.171940e+00 5.404670e+00 8.156150e+00 -4.170100e-01 1.477360e-01 2.494930e-01 -Si 2.890980e-02 8.188720e+00 2.738180e+00 -1.610950e-01 -6.951570e-01 -1.925920e-01 -Si -2.887930e-02 5.386060e+00 5.457750e+00 5.481830e-01 2.389720e-01 -5.046970e-01 -Si 2.684080e+00 8.122380e+00 5.493670e+00 4.668880e-01 2.445070e-01 -5.956860e-01 -Si -2.028260e-02 2.665080e+00 8.156970e+00 1.687630e-01 5.153590e-01 -3.950910e-01 -Si 2.758940e+00 5.417660e+00 8.176250e+00 -1.992180e-01 -1.965080e-01 -3.848580e-01 -Si 5.424480e+00 8.125420e+00 8.150980e+00 6.951680e-01 -1.468580e-01 -1.610400e-01 -Si 2.519750e-02 8.140960e+00 8.119170e+00 5.161920e-02 -4.069440e-01 2.502960e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966702e+02 stress="-1.771283e+02 -1.430747e+02 -2.849506e+02 7.688331e+02 7.628846e+01 -1.435958e+02" pbc="T T T" -Si 6.755450e+00 1.346650e+00 1.387620e+00 8.802270e-02 -1.509150e-02 -2.771400e-01 -Si 9.481420e+00 4.068980e+00 1.332820e+00 3.903200e-01 2.354190e-01 -2.835160e-01 -Si 9.438270e+00 1.424690e+00 4.083140e+00 8.770570e-01 -7.804270e-01 -5.414110e-01 -Si 1.403020e+00 1.361010e+00 1.379970e+00 -2.429190e-01 3.031400e-03 3.973950e-01 -Si 4.071170e+00 4.099130e+00 1.337240e+00 -3.022010e-01 -3.945080e-01 5.505630e-01 -Si 6.854100e+00 6.801960e+00 1.317050e+00 -1.578280e-01 7.784560e-01 1.207600e-01 -Si 9.584840e+00 9.553500e+00 1.382320e+00 -4.593250e-01 6.286750e-01 -8.058970e-02 -Si 4.073380e+00 1.366580e+00 4.115470e+00 -9.836100e-02 -3.098660e-01 -2.334810e-01 -Si 6.829440e+00 4.082640e+00 3.999220e+00 -4.631240e-01 4.579960e-02 7.635450e-01 -Si 9.514410e+00 6.760980e+00 4.083760e+00 1.917710e-01 4.079180e-01 -5.987650e-01 -Si 6.758320e+00 1.371170e+00 6.794720e+00 4.278720e-01 1.885890e-01 -4.717560e-02 -Si 9.513820e+00 4.053870e+00 6.825860e+00 -2.402090e-01 -3.861550e-01 -3.404490e-01 -Si 9.500890e+00 1.366210e+00 9.508610e+00 -7.245740e-02 -5.575810e-01 2.190020e-02 -Si 1.356570e+00 6.789820e+00 1.327580e+00 1.792400e-01 2.161880e-01 4.359120e-01 -Si 4.091410e+00 9.488260e+00 1.363420e+00 -9.887350e-02 9.566030e-03 -5.332180e-02 -Si 1.318430e+00 4.087130e+00 4.007270e+00 3.637800e-01 -1.747050e-01 5.981230e-01 -Si 4.068220e+00 6.794360e+00 4.074050e+00 -5.641880e-02 4.147800e-01 -3.104840e-01 -Si 6.750700e+00 9.526260e+00 4.067420e+00 1.620740e-01 -3.837100e-01 1.048180e-01 -Si 1.295860e+00 1.350110e+00 6.777930e+00 6.297230e-01 -1.359980e-01 -1.299750e-01 -Si 4.082870e+00 4.120560e+00 6.754090e+00 -1.079680e-02 -7.962300e-01 4.717230e-03 -Si 6.805590e+00 6.741230e+00 6.790220e+00 -3.245320e-01 4.502150e-01 -1.920230e-01 -Si 9.476600e+00 9.456960e+00 6.786210e+00 -1.427940e-01 1.226860e-01 -6.328500e-01 -Si 4.042160e+00 1.366480e+00 9.514770e+00 2.737390e-01 -2.543480e-01 1.927210e-01 -Si 6.737500e+00 4.105680e+00 9.573480e+00 6.563250e-01 -2.744620e-01 -5.578260e-01 -Si 9.526420e+00 6.808340e+00 9.495510e+00 2.225430e-01 -2.577160e-01 1.436520e-01 -Si 1.349520e+00 9.528980e+00 4.112730e+00 -1.952940e-02 -2.231810e-01 3.068870e-01 -Si 1.385620e+00 6.690220e+00 6.806980e+00 -5.767420e-01 7.863480e-01 -3.504990e-02 -Si 4.091690e+00 9.477910e+00 6.856270e+00 -1.027110e+00 3.529230e-01 -5.822750e-01 -Si 1.346460e+00 4.037880e+00 9.452510e+00 5.741990e-01 8.195430e-02 5.303180e-01 -Si 4.100460e+00 6.782910e+00 9.483000e+00 -8.914400e-02 9.188140e-02 6.060790e-01 -Si 6.801010e+00 9.501690e+00 9.469190e+00 1.530640e-02 6.630460e-02 2.370480e-01 -Si 1.365960e+00 9.482320e+00 9.540780e+00 1.671820e-01 -9.498460e-02 -4.504880e-01 -Si 5.451380e+00 -3.884710e-02 -3.364460e-03 -4.891150e-01 6.348850e-01 -1.527490e-01 -Si 8.126190e+00 2.684370e+00 1.836500e-02 -3.022160e-01 4.112140e-01 -9.589350e-02 -Si 8.126140e+00 1.701290e-02 2.730180e+00 2.735650e-01 -3.256960e-02 -4.440460e-02 -Si 7.592600e-02 5.239250e-02 -6.442260e-03 -7.061000e-01 -4.260560e-01 2.694730e-01 -Si 2.683700e+00 2.726120e+00 1.171270e-02 5.367720e-01 8.228200e-02 -2.684500e-01 -Si 5.399010e+00 5.479080e+00 5.405550e-02 5.960430e-01 -1.600310e-01 -6.961090e-01 -Si 8.230580e+00 8.256920e+00 -9.069350e-03 -4.600460e-01 -1.182450e+00 -1.039710e-02 -Si 2.743380e+00 -3.656810e-02 2.774570e+00 -4.038540e-02 5.669510e-01 -5.423030e-01 -Si 5.402100e+00 2.720500e+00 2.738370e+00 1.409610e-01 8.937310e-02 -4.852160e-01 -Si 8.164890e+00 5.451810e+00 2.685140e+00 2.607740e-01 -1.505070e-01 -1.396100e-01 -Si 5.396100e+00 -2.204760e-03 5.479080e+00 2.703600e-01 -7.776280e-02 -2.212880e-01 -Si 8.156460e+00 2.733630e+00 5.413420e+00 -8.105070e-01 3.187590e-01 6.467270e-01 -Si 8.145230e+00 -1.003730e-02 8.119830e+00 -4.043160e-02 2.899410e-01 2.108340e-01 -Si 5.615260e-02 5.392550e+00 -2.779370e-02 -1.051100e+00 4.229800e-01 -4.638110e-02 -Si 2.769370e+00 8.108370e+00 4.525000e-03 -5.229640e-01 4.508410e-01 -1.762300e-01 -Si -3.208430e-02 2.739090e+00 2.673570e+00 7.219300e-02 -5.115170e-01 3.033700e-01 -Si 2.716170e+00 5.449510e+00 2.684270e+00 -1.493180e-01 -3.191980e-02 2.358640e-01 -Si 5.449830e+00 8.141240e+00 2.670070e+00 1.068500e-02 -1.609380e-01 5.875220e-01 -Si -7.429050e-02 1.398980e-02 5.427880e+00 1.228630e-01 -4.570000e-02 -3.269660e-02 -Si 2.690340e+00 2.708830e+00 5.399430e+00 -3.132680e-01 5.973350e-01 4.770200e-01 -Si 5.457220e+00 5.445620e+00 5.372880e+00 7.293410e-02 -3.653920e-01 2.638520e-01 -Si 8.113680e+00 8.085530e+00 5.371990e+00 1.480550e-01 7.241680e-01 7.805980e-01 -Si 2.667610e+00 5.543300e-03 8.166570e+00 4.162210e-01 -1.909250e-01 -1.949390e-01 -Si 5.411180e+00 2.741840e+00 8.170530e+00 -1.210530e-01 9.516340e-02 -2.047610e-01 -Si 8.165260e+00 5.410140e+00 8.151330e+00 -3.951630e-01 7.201160e-02 6.777120e-01 -Si 2.854050e-02 8.197410e+00 2.737440e+00 -6.273690e-02 -1.026070e+00 -3.955920e-02 -Si -3.754140e-02 5.383120e+00 5.444020e+00 6.633700e-01 1.721960e-01 -1.183340e-01 -Si 2.680140e+00 8.128970e+00 5.484780e+00 6.255590e-01 4.984540e-02 -2.934180e-01 -Si -5.147120e-03 2.666890e+00 8.156760e+00 -2.774330e-01 5.707210e-01 -2.684560e-01 -Si 2.769410e+00 5.421490e+00 8.181480e+00 -4.997600e-01 -3.995100e-01 -4.938660e-01 -Si 5.420510e+00 8.128770e+00 8.144980e+00 9.167720e-01 -3.080410e-01 2.865190e-02 -Si 1.702820e-02 8.138430e+00 8.114220e+00 2.776790e-01 -3.210470e-01 3.758160e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966413e+02 stress="-3.442012e+02 -3.067203e+02 -4.886407e+02 1.127709e+03 -7.728664e+02 -1.361568e+03" pbc="T T T" -Si 6.745060e+00 1.348020e+00 1.392180e+00 3.126880e-01 3.373300e-02 -4.429520e-01 -Si 9.482440e+00 4.062820e+00 1.315520e+00 5.683660e-01 2.911530e-01 8.942210e-02 -Si 9.431920e+00 1.425910e+00 4.086180e+00 9.707380e-01 -9.298540e-01 -7.042610e-01 -Si 1.392460e+00 1.369060e+00 1.382650e+00 2.655760e-03 -1.647180e-01 3.734510e-01 -Si 4.069980e+00 4.110480e+00 1.337440e+00 -1.439660e-01 -5.878620e-01 5.806110e-01 -Si 6.842940e+00 6.811570e+00 1.317810e+00 1.182530e-01 6.784580e-01 1.378420e-01 -Si 9.581410e+00 9.555510e+00 1.394360e+00 -3.694260e-01 5.636250e-01 -3.886970e-01 -Si 4.074790e+00 1.359260e+00 4.118840e+00 -1.695090e-01 -1.704000e-01 -2.263460e-01 -Si 6.827650e+00 4.079460e+00 3.991300e+00 -4.599610e-01 1.779110e-01 7.349070e-01 -Si 9.520620e+00 6.753340e+00 4.091200e+00 6.896590e-02 6.222650e-01 -8.016150e-01 -Si 6.771120e+00 1.385730e+00 6.809090e+00 1.092190e-01 -2.645910e-02 -3.899650e-01 -Si 9.500320e+00 4.064460e+00 6.838380e+00 -5.843740e-02 -5.342870e-01 -6.707990e-01 -Si 9.489140e+00 1.350710e+00 9.503240e+00 2.995510e-01 -3.213640e-01 1.721900e-02 -Si 1.358830e+00 6.788570e+00 1.319960e+00 -4.762700e-02 2.194420e-01 6.705020e-01 -Si 4.094240e+00 9.472650e+00 1.354190e+00 -2.951630e-01 4.565310e-01 2.050910e-01 -Si 1.318660e+00 4.093170e+00 4.008050e+00 4.606660e-01 -3.882750e-01 6.626140e-01 -Si 4.072290e+00 6.805190e+00 4.074460e+00 -1.325230e-01 1.155870e-01 -2.862420e-01 -Si 6.760210e+00 9.514410e+00 4.068950e+00 -9.387850e-02 -1.116920e-01 6.171380e-02 -Si 1.298330e+00 1.367460e+00 6.774890e+00 6.506710e-01 -5.762530e-01 -1.359740e-02 -Si 4.074360e+00 4.118520e+00 6.745330e+00 8.731610e-02 -8.524990e-01 2.777620e-01 -Si 6.817130e+00 6.738410e+00 6.793240e+00 -6.146680e-01 4.770180e-01 -3.687640e-01 -Si 9.474040e+00 9.460730e+00 6.794640e+00 -6.182750e-02 9.124640e-02 -8.270940e-01 -Si 4.047590e+00 1.377610e+00 9.498920e+00 1.414680e-01 -6.406550e-01 4.355460e-01 -Si 6.731710e+00 4.103890e+00 9.581880e+00 8.488950e-01 -3.985220e-01 -7.408450e-01 -Si 9.532830e+00 6.810240e+00 9.495260e+00 2.332260e-02 -3.010660e-01 2.827710e-02 -Si 1.360560e+00 9.520790e+00 4.121880e+00 -2.409090e-01 -5.355720e-02 2.097430e-02 -Si 1.377110e+00 6.690240e+00 6.802030e+00 -4.030810e-01 7.804820e-01 -8.749340e-02 -Si 4.086890e+00 9.478770e+00 6.854280e+00 -9.091140e-01 2.000800e-01 -6.433240e-01 -Si 1.353820e+00 4.032670e+00 9.467160e+00 5.690050e-01 2.219700e-01 4.067380e-01 -Si 4.100930e+00 6.769020e+00 9.483470e+00 -6.422200e-02 4.533890e-01 6.941400e-01 -Si 6.810920e+00 9.501380e+00 9.479630e+00 -2.063730e-01 9.779790e-02 6.797160e-02 -Si 1.361190e+00 9.495740e+00 9.538530e+00 2.350010e-01 -3.852980e-01 -4.319280e-01 -Si 5.449850e+00 -3.018580e-02 -2.757840e-04 -5.217760e-01 4.946500e-01 -3.113400e-01 -Si 8.139590e+00 2.680080e+00 1.883560e-02 -6.713720e-01 3.144480e-01 -1.570000e-01 -Si 8.118030e+00 1.474220e-02 2.716120e+00 3.122780e-01 3.408160e-02 3.011390e-01 -Si 8.056580e-02 5.265850e-02 -3.137340e-03 -9.419730e-01 -3.906790e-01 2.739680e-01 -Si 2.694710e+00 2.714920e+00 1.639450e-02 4.319920e-01 2.692230e-01 -2.699940e-01 -Si 5.416370e+00 5.476380e+00 4.835590e-02 2.693500e-01 -9.596250e-02 -5.321880e-01 -Si 8.237440e+00 8.253210e+00 -1.638650e-02 -4.807970e-01 -1.129070e+00 2.480200e-01 -Si 2.734140e+00 -3.072590e-02 2.775990e+00 1.531830e-01 3.480250e-01 -6.746060e-01 -Si 5.408430e+00 2.717070e+00 2.739720e+00 -1.336780e-01 1.875560e-01 -5.015560e-01 -Si 8.174760e+00 5.451150e+00 2.681510e+00 7.502230e-02 -1.315050e-01 -2.153250e-01 -Si 5.389480e+00 -5.869040e-03 5.483800e+00 6.339000e-01 4.931080e-04 -1.831840e-01 -Si 8.147610e+00 2.741060e+00 5.393460e+00 -6.406060e-01 3.265750e-01 1.063670e+00 -Si 8.140530e+00 -1.353930e-02 8.118420e+00 -2.175570e-02 2.832080e-01 2.890040e-01 -Si 4.731270e-02 5.402200e+00 -3.085960e-02 -8.161380e-01 2.204360e-01 -6.128940e-02 -Si 2.753920e+00 8.110820e+00 1.900640e-02 -2.742960e-01 3.315330e-01 -6.696370e-01 -Si -2.150250e-02 2.733310e+00 2.681710e+00 -2.315430e-01 -2.881990e-01 1.768800e-01 -Si 2.710070e+00 5.451210e+00 2.685500e+00 -1.204800e-02 1.016230e-01 2.313600e-01 -Si 5.442290e+00 8.145370e+00 2.673690e+00 1.800880e-01 -2.026370e-01 5.412780e-01 -Si -6.435680e-02 1.114160e-02 5.424690e+00 -3.827230e-02 5.063400e-02 1.125030e-01 -Si 2.688950e+00 2.704500e+00 5.413590e+00 -2.838030e-01 7.432020e-01 4.563240e-02 -Si 5.452390e+00 5.429270e+00 5.377820e+00 2.126240e-01 -2.897770e-02 1.384580e-01 -Si 8.114670e+00 8.090060e+00 5.372530e+00 3.156250e-01 5.464430e-01 8.643920e-01 -Si 2.675770e+00 -6.665310e-03 8.157610e+00 2.275670e-01 2.158510e-01 -1.333130e-01 -Si 5.401020e+00 2.738420e+00 8.173300e+00 8.433890e-02 3.927880e-01 -3.254900e-01 -Si 8.155260e+00 5.416240e+00 8.152210e+00 -2.803830e-01 1.578040e-02 9.230650e-01 -Si 2.763760e-02 8.197470e+00 2.736340e+00 4.285650e-02 -1.105980e+00 8.497730e-02 -Si -4.060980e-02 5.381660e+00 5.429260e+00 6.339900e-01 1.131240e-01 2.551340e-01 -Si 2.681470e+00 8.135990e+00 5.473380e+00 6.431680e-01 -1.579530e-01 2.194030e-02 -Si 7.678270e-03 2.673490e+00 8.154290e+00 -6.232810e-01 4.951230e-01 -7.508480e-02 -Si 2.775640e+00 5.421960e+00 8.182520e+00 -7.233750e-01 -4.997330e-01 -5.386460e-01 -Si 5.424250e+00 8.129550e+00 8.139220e+00 8.929110e-01 -3.488270e-01 2.073170e-01 -Si 1.116220e-02 8.133220e+00 8.112450e+00 3.901050e-01 -1.432030e-01 4.290630e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966871e+02 stress="-4.236371e+02 -4.304227e+02 -5.981543e+02 1.102389e+03 -1.329551e+03 -2.152727e+03" pbc="T T T" -Si 6.737320e+00 1.349690e+00 1.392990e+00 4.730870e-01 8.291000e-02 -5.404040e-01 -Si 9.488240e+00 4.059110e+00 1.298980e+00 6.093920e-01 2.581050e-01 4.431650e-01 -Si 9.433750e+00 1.419290e+00 4.083310e+00 8.464820e-01 -8.820200e-01 -6.606460e-01 -Si 1.381900e+00 1.375740e+00 1.388440e+00 2.084420e-01 -2.795140e-01 2.148550e-01 -Si 4.067570e+00 4.116900e+00 1.342530e+00 5.173160e-02 -6.285520e-01 4.696800e-01 -Si 6.832750e+00 6.826880e+00 1.319760e+00 3.289450e-01 3.813270e-01 1.698590e-01 -Si 9.574810e+00 9.562180e+00 1.403140e+00 -2.810760e-01 2.542620e-01 -5.968630e-01 -Si 4.074760e+00 1.350530e+00 4.120280e+00 -2.024960e-01 4.607760e-02 -2.035210e-01 -Si 6.821960e+00 4.077770e+00 3.989600e+00 -3.903590e-01 2.827240e-01 5.839730e-01 -Si 9.527390e+00 6.750940e+00 4.091900e+00 -9.013910e-02 6.869540e-01 -7.973720e-01 -Si 6.784830e+00 1.400070e+00 6.820210e+00 -2.511410e-01 -2.346080e-01 -6.011580e-01 -Si 9.486290e+00 4.070600e+00 6.845250e+00 8.584310e-02 -4.951240e-01 -8.451200e-01 -Si 9.479890e+00 1.332530e+00 9.498050e+00 5.781830e-01 2.528690e-02 4.172060e-02 -Si 1.360680e+00 6.789160e+00 1.317980e+00 -2.633480e-01 1.514190e-01 7.304950e-01 -Si 4.094580e+00 9.460900e+00 1.346660e+00 -4.250690e-01 8.150600e-01 3.949810e-01 -Si 1.322780e+00 4.095930e+00 4.014440e+00 4.604670e-01 -5.111330e-01 6.118420e-01 -Si 4.075260e+00 6.816970e+00 4.072470e+00 -1.497570e-01 -2.485060e-01 -1.895850e-01 -Si 6.768970e+00 9.501600e+00 4.071030e+00 -2.634920e-01 1.670820e-01 4.840630e-02 -Si 1.306300e+00 1.379990e+00 6.771750e+00 5.434720e-01 -8.488790e-01 1.210210e-01 -Si 4.066590e+00 4.109280e+00 6.738900e+00 1.619300e-01 -7.414880e-01 4.905470e-01 -Si 6.823500e+00 6.739610e+00 6.793150e+00 -7.418780e-01 3.909090e-01 -4.439160e-01 -Si 9.471010e+00 9.465310e+00 6.796150e+00 8.320710e-02 8.952900e-02 -7.766980e-01 -Si 4.054230e+00 1.383370e+00 9.486710e+00 1.000180e-03 -8.481820e-01 5.318510e-01 -Si 6.733080e+00 4.098730e+00 9.584000e+00 8.599370e-01 -4.553860e-01 -8.222050e-01 -Si 9.539430e+00 6.809590e+00 9.495260e+00 -2.058780e-01 -2.912060e-01 -8.161860e-02 -Si 1.369590e+00 9.512120e+00 4.131190e+00 -3.881990e-01 8.818420e-02 -2.967080e-01 -Si 1.365220e+00 6.696890e+00 6.796350e+00 -1.277800e-01 6.795620e-01 -1.196630e-01 -Si 4.074460e+00 9.481320e+00 6.846870e+00 -5.372030e-01 6.569280e-03 -5.758940e-01 -Si 1.365950e+00 4.029350e+00 9.485250e+00 3.881220e-01 3.463980e-01 2.157610e-01 -Si 4.100830e+00 6.758930e+00 9.489770e+00 -5.526320e-02 6.936980e-01 6.018330e-01 -Si 6.819080e+00 9.501880e+00 9.490680e+00 -3.805330e-01 1.066650e-01 -6.336640e-02 -Si 1.358390e+00 9.505940e+00 9.532600e+00 2.305700e-01 -5.506180e-01 -3.622820e-01 -Si 5.443920e+00 -1.735360e-02 2.078420e-04 -4.466270e-01 2.463830e-01 -3.743760e-01 -Si 8.147380e+00 2.678460e+00 1.796040e-02 -8.365730e-01 1.701110e-01 -2.142040e-01 -Si 8.112550e+00 1.274620e-02 2.704590e+00 2.841310e-01 7.576590e-02 5.650500e-01 -Si 7.726400e-02 4.959530e-02 2.470520e-03 -9.711080e-01 -3.188760e-01 2.088440e-01 -Si 2.709390e+00 2.705970e+00 1.882900e-02 2.684710e-01 3.523730e-01 -1.726330e-01 -Si 5.436040e+00 5.472830e+00 3.817060e-02 -5.818990e-02 -6.321760e-02 -2.498350e-01 -Si 8.240220e+00 8.239970e+00 -2.161750e-02 -4.248580e-01 -8.503330e-01 4.451800e-01 -Si 2.726180e+00 -2.194430e-02 2.771720e+00 2.763230e-01 6.005170e-02 -6.628520e-01 -Si 5.413650e+00 2.715190e+00 2.736850e+00 -3.475350e-01 2.072560e-01 -3.977540e-01 -Si 8.185260e+00 5.449390e+00 2.676060e+00 -1.433830e-01 -7.710770e-02 -2.374320e-01 -Si 5.388190e+00 -9.529810e-03 5.486950e+00 8.554930e-01 7.773920e-02 -1.510910e-01 -Si 8.133380e+00 2.751190e+00 5.382440e+00 -3.140430e-01 1.837350e-01 1.196800e+00 -Si 8.135650e+00 -1.465530e-02 8.119440e+00 1.625410e-02 2.119410e-01 2.810430e-01 -Si 3.160910e-02 5.413750e+00 -3.441490e-02 -3.783610e-01 2.038220e-02 -2.495560e-02 -Si 2.736120e+00 8.116120e+00 2.786780e-02 -7.314630e-03 1.969310e-01 -9.805520e-01 -Si -1.282930e-02 2.725090e+00 2.691350e+00 -4.240110e-01 -1.081880e-02 4.022900e-02 -Si 2.703860e+00 5.453740e+00 2.688710e+00 1.181410e-01 1.785210e-01 2.316400e-01 -Si 5.436250e+00 8.147810e+00 2.681890e+00 2.855070e-01 -1.661510e-01 4.076570e-01 -Si -5.469440e-02 8.698190e-03 5.422450e+00 -1.196810e-01 1.055320e-01 2.214520e-01 -Si 2.685190e+00 2.706390e+00 5.428160e+00 -1.564950e-01 6.750870e-01 -3.617400e-01 -Si 5.449300e+00 5.412690e+00 5.383960e+00 2.175020e-01 3.271750e-01 2.024220e-02 -Si 8.118310e+00 8.099220e+00 5.380340e+00 4.150840e-01 2.896300e-01 7.491490e-01 -Si 2.685890e+00 -1.706680e-02 8.147540e+00 2.430590e-02 5.576140e-01 -2.883820e-02 -Si 5.391580e+00 2.738250e+00 8.173330e+00 3.015340e-01 5.174190e-01 -3.730860e-01 -Si 8.142910e+00 5.422480e+00 8.160810e+00 -8.910610e-02 -2.675300e-02 8.915080e-01 -Si 2.707950e-02 8.188240e+00 2.735920e+00 1.156360e-01 -8.978830e-01 1.432020e-01 -Si -3.832010e-02 5.381200e+00 5.416620e+00 4.830260e-01 8.239290e-02 5.375740e-01 -Si 2.688220e+00 8.141670e+00 5.462120e+00 5.075860e-01 -3.334880e-01 2.671010e-01 -Si 1.528050e-02 2.684270e+00 8.151180e+00 -7.886120e-01 3.027430e-01 1.255970e-01 -Si 2.775750e+00 5.418250e+00 8.178980e+00 -8.159350e-01 -4.540380e-01 -5.084390e-01 -Si 5.435480e+00 8.127440e+00 8.135200e+00 6.239670e-01 -2.601230e-01 3.291880e-01 -Si 8.552590e-03 8.126810e+00 8.114290e+00 3.716720e-01 8.250010e-02 3.833570e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968071e+02 stress="-3.714146e+02 -4.538296e+02 -5.369409e+02 7.151472e+02 -1.381593e+03 -2.243470e+03" pbc="T T T" -Si 6.733560e+00 1.352050e+00 1.389220e+00 5.281640e-01 1.079240e-01 -5.393740e-01 -Si 9.499160e+00 4.057560e+00 1.286180e+00 4.797030e-01 1.579910e-01 6.943130e-01 -Si 9.442730e+00 1.405240e+00 4.074920e+00 5.479020e-01 -6.314770e-01 -4.101500e-01 -Si 1.373070e+00 1.380070e+00 1.396000e+00 3.319770e-01 -3.237340e-01 -3.582500e-02 -Si 4.065600e+00 4.118020e+00 1.351570e+00 2.288760e-01 -5.160290e-01 2.514120e-01 -Si 6.825320e+00 6.845350e+00 1.323170e+00 4.396320e-01 -5.318480e-02 1.968500e-01 -Si 9.565790e+00 9.570920e+00 1.406900e+00 -2.004520e-01 -2.117810e-01 -6.456350e-01 -Si 4.073030e+00 1.342210e+00 4.119970e+00 -1.842930e-01 2.769780e-01 -1.747820e-01 -Si 6.812950e+00 4.078490e+00 3.992860e+00 -2.645620e-01 3.399260e-01 3.579510e-01 -Si 9.533390e+00 6.754320e+00 4.085900e+00 -2.490680e-01 5.863260e-01 -6.000950e-01 -Si 6.796410e+00 1.412430e+00 6.826280e+00 -5.651250e-01 -4.000570e-01 -6.509470e-01 -Si 9.472970e+00 4.072600e+00 6.845000e+00 1.857000e-01 -2.907180e-01 -8.252950e-01 -Si 9.475500e+00 1.314590e+00 9.493230e+00 6.964350e-01 4.066090e-01 9.487010e-02 -Si 1.360330e+00 6.791010e+00 1.322140e+00 -4.043270e-01 4.039890e-02 6.015630e-01 -Si 4.091350e+00 9.456030e+00 1.342440e+00 -4.538890e-01 9.952920e-01 4.570340e-01 -Si 1.330770e+00 4.094400e+00 4.026000e+00 3.491600e-01 -5.034670e-01 4.479290e-01 -Si 4.076990e+00 6.826640e+00 4.068880e+00 -1.070190e-01 -5.847690e-01 -4.080870e-02 -Si 6.775570e+00 9.490190e+00 4.073560e+00 -3.067200e-01 3.918240e-01 7.405130e-02 -Si 1.318850e+00 1.385390e+00 6.769630e+00 3.168330e-01 -8.900630e-01 2.389640e-01 -Si 4.060190e+00 4.093780e+00 6.736610e+00 2.072590e-01 -4.703210e-01 5.870720e-01 -Si 6.823640e+00 6.744110e+00 6.789360e+00 -6.853840e-01 2.265930e-01 -3.837870e-01 -Si 9.468700e+00 9.470680e+00 6.791150e+00 2.548580e-01 1.068570e-01 -5.023400e-01 -Si 4.060900e+00 1.382000e+00 9.478970e+00 -1.147350e-01 -8.212720e-01 4.846700e-01 -Si 6.741710e+00 4.089730e+00 9.579140e+00 6.880510e-01 -4.116630e-01 -7.778180e-01 -Si 9.544280e+00 6.806470e+00 9.494590e+00 -4.041090e-01 -2.307710e-01 -1.372300e-01 -Si 1.375350e+00 9.504170e+00 4.137980e+00 -4.370950e-01 1.811810e-01 -5.692520e-01 -Si 1.352250e+00 6.709320e+00 6.789670e+00 1.830880e-01 4.927690e-01 -1.049580e-01 -Si 4.057550e+00 9.483940e+00 6.834600e+00 9.950520e-03 -1.716370e-01 -3.777100e-01 -Si 1.381310e+00 4.028970e+00 9.505150e+00 6.972810e-02 4.185170e-01 -2.101250e-02 -Si 4.100250e+00 6.754670e+00 9.501120e+00 -6.757990e-02 7.531970e-01 3.300230e-01 -Si 6.824040e+00 9.503280e+00 9.501220e+00 -4.745700e-01 8.103900e-02 -1.370020e-01 -Si 1.357520e+00 9.511530e+00 9.523600e+00 1.560790e-01 -5.493730e-01 -2.534260e-01 -Si 5.434230e+00 -2.449970e-03 -2.440830e-03 -2.766020e-01 -6.402920e-02 -3.222440e-01 -Si 8.148160e+00 2.678290e+00 1.525750e-02 -7.493420e-01 2.482280e-02 -2.544870e-01 -Si 8.109470e+00 1.137190e-02 2.697810e+00 2.067390e-01 7.727590e-02 6.823180e-01 -Si 6.577920e-02 4.380470e-02 9.829030e-03 -7.811190e-01 -2.311210e-01 8.376060e-02 -Si 2.726350e+00 2.699960e+00 1.982150e-02 6.949960e-02 3.287060e-01 -1.872020e-02 -Si 5.455250e+00 5.468710e+00 2.588340e-02 -3.261590e-01 -6.210390e-02 9.297470e-02 -Si 8.239390e+00 8.219540e+00 -2.310310e-02 -3.255100e-01 -4.040780e-01 5.334110e-01 -Si 2.720510e+00 -1.263720e-02 2.761870e+00 3.037210e-01 -2.145730e-01 -4.927180e-01 -Si 5.415960e+00 2.715030e+00 2.730620e+00 -4.493320e-01 1.513110e-01 -2.033610e-01 -Si 8.194530e+00 5.446980e+00 2.668620e+00 -3.469070e-01 -3.570510e-03 -1.900070e-01 -Si 5.394110e+00 -1.253310e-02 5.488780e+00 8.685670e-01 1.407190e-01 -1.446250e-01 -Si 8.116500e+00 2.762800e+00 5.381480e+00 9.328290e-02 -9.364650e-02 1.036380e+00 -Si 8.130930e+00 -1.397120e-02 8.122800e+00 7.332980e-02 1.124670e-01 1.893620e-01 -Si 1.272360e-02 5.425500e+00 -3.814820e-02 1.534850e-01 -1.489580e-01 6.156630e-02 -Si 2.718240e+00 8.123110e+00 2.850150e-02 2.324170e-01 7.758840e-02 -1.022280e+00 -Si -7.684380e-03 2.716770e+00 2.701360e+00 -4.589310e-01 2.434250e-01 -7.803850e-02 -Si 2.698640e+00 5.457730e+00 2.693910e+00 2.184610e-01 1.593520e-01 2.249830e-01 -Si 5.432590e+00 8.148870e+00 2.693540e+00 3.029350e-01 -6.255000e-02 2.125220e-01 -Si -4.599960e-02 7.126760e-03 5.422050e+00 -1.172670e-01 1.123550e-01 2.591600e-01 -Si 2.680140e+00 2.713940e+00 5.439720e+00 4.209440e-02 4.027890e-01 -6.458100e-01 -Si 5.447970e+00 5.398870e+00 5.390290e+00 9.055560e-02 6.202030e-01 -7.113980e-02 -Si 8.125450e+00 8.110860e+00 5.394450e+00 4.083250e-01 1.363320e-02 4.511160e-01 -Si 2.696230e+00 -2.279740e-02 8.137240e+00 -1.518220e-01 7.352050e-01 9.910390e-02 -Si 5.384710e+00 2.742370e+00 8.170220e+00 4.851460e-01 4.224330e-01 -3.365740e-01 -Si 8.129820e+00 5.428500e+00 8.176850e+00 1.386170e-01 -6.660140e-02 5.644570e-01 -Si 2.746620e-02 8.171480e+00 2.736670e+00 1.214740e-01 -4.486240e-01 1.183220e-01 -Si -3.193710e-02 5.381470e+00 5.408510e+00 2.545640e-01 9.206300e-02 6.786900e-01 -Si 2.699240e+00 8.144540e+00 5.453060e+00 2.497640e-01 -4.370880e-01 3.852050e-01 -Si 1.625770e-02 2.697600e+00 8.149110e+00 -7.478290e-01 4.347300e-02 2.767650e-01 -Si 2.768960e+00 5.410740e+00 8.171130e+00 -7.484360e-01 -2.580460e-01 -4.003400e-01 -Si 5.451940e+00 8.123160e+00 8.133940e+00 1.734240e-01 -6.866560e-02 3.636990e-01 -Si 9.052680e-03 8.121100e+00 8.119340e+00 2.383900e-01 3.027310e-01 2.372920e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969008e+02 stress="-2.591571e+02 -4.194780e+02 -3.834306e+02 1.283249e+02 -9.315569e+02 -1.563636e+03" pbc="T T T" -Si 6.734260e+00 1.355310e+00 1.380900e+00 4.645420e-01 9.325230e-02 -4.332440e-01 -Si 9.514080e+00 4.057340e+00 1.279220e+00 1.953080e-01 2.949350e-02 7.892490e-01 -Si 9.456340e+00 1.385880e+00 4.063120e+00 1.554020e-01 -2.255200e-01 -1.038000e-02 -Si 1.367020e+00 1.381670e+00 1.403240e+00 3.571590e-01 -3.042520e-01 -3.118060e-01 -Si 4.065550e+00 4.114800e+00 1.362750e+00 3.401910e-01 -2.915330e-01 -9.633020e-03 -Si 6.821580e+00 6.863350e+00 1.328260e+00 4.330800e-01 -5.187590e-01 1.994090e-01 -Si 9.555040e+00 9.577830e+00 1.405240e+00 -1.264590e-01 -6.960850e-01 -5.222530e-01 -Si 4.069750e+00 1.336230e+00 4.118160e+00 -1.155390e-01 4.469360e-01 -1.471830e-01 -Si 6.801700e+00 4.082080e+00 3.999190e+00 -1.016400e-01 3.338180e-01 1.162560e-01 -Si 9.537280e+00 6.762640e+00 4.074830e+00 -3.663350e-01 3.482570e-01 -2.736170e-01 -Si 6.803240e+00 1.421390e+00 6.826860e+00 -7.515620e-01 -5.047620e-01 -5.546130e-01 -Si 9.461220e+00 4.072180e+00 6.837790e+00 2.493680e-01 4.485200e-03 -6.208510e-01 -Si 9.476950e+00 1.300100e+00 9.489240e+00 6.304880e-01 7.324180e-01 1.646290e-01 -Si 1.356600e+00 6.793210e+00 1.331350e+00 -4.233180e-01 -7.197080e-02 3.276790e-01 -Si 4.084300e+00 9.459540e+00 1.342040e+00 -3.752770e-01 9.560300e-01 3.803280e-01 -Si 1.341700e+00 4.088640e+00 4.041350e+00 1.460630e-01 -3.632930e-01 2.032480e-01 -Si 4.077830e+00 6.831370e+00 4.064960e+00 -2.595320e-02 -8.039060e-01 1.234670e-01 -Si 6.779620e+00 9.482070e+00 4.076740e+00 -2.246080e-01 5.208550e-01 1.292950e-01 -Si 1.334060e+00 1.383310e+00 6.769540e+00 1.003880e-02 -6.998050e-01 3.081160e-01 -Si 4.055550e+00 4.074330e+00 6.739260e+00 2.231300e-01 -7.919450e-02 5.431430e-01 -Si 6.818000e+00 6.750550e+00 6.782360e+00 -4.700050e-01 3.835340e-02 -1.972610e-01 -Si 9.468570e+00 9.476960e+00 6.781940e+00 4.042080e-01 1.251010e-01 -8.587720e-02 -Si 4.066610e+00 1.373750e+00 9.475310e+00 -1.796360e-01 -5.718130e-01 3.357990e-01 -Si 6.756150e+00 4.077280e+00 9.567690e+00 3.775040e-01 -2.617550e-01 -6.081310e-01 -Si 9.545720e+00 6.801410e+00 9.492800e+00 -5.177910e-01 -1.294560e-01 -1.114120e-01 -Si 1.377420e+00 9.497730e+00 4.139960e+00 -3.869220e-01 2.207100e-01 -7.317610e-01 -Si 1.340820e+00 6.725940e+00 6.782130e+00 4.491900e-01 2.485430e-01 -3.462080e-02 -Si 4.040750e+00 9.485130e+00 6.819160e+00 6.020250e-01 -2.811240e-01 -8.516160e-02 -Si 1.397230e+00 4.032130e+00 9.524880e+00 -3.020040e-01 4.107320e-01 -2.641690e-01 -Si 4.099070e+00 6.756740e+00 9.515200e+00 -9.922340e-02 6.208720e-01 -6.806600e-02 -Si 6.824990e+00 9.505350e+00 9.510630e+00 -4.728010e-01 2.315730e-02 -1.531660e-01 -Si 1.357960e+00 9.512520e+00 9.512430e+00 3.286330e-02 -3.865870e-01 -1.192100e-01 -Si 5.422190e+00 1.190340e-02 -7.787460e-03 -4.947610e-02 -3.746620e-01 -1.732540e-01 -Si 8.142670e+00 2.678370e+00 1.039130e-02 -4.316180e-01 -7.847300e-02 -2.629810e-01 -Si 8.108160e+00 1.063200e-02 2.696770e+00 1.096530e-01 3.830620e-02 6.292210e-01 -Si 4.771080e-02 3.602540e-02 1.788120e-02 -4.168420e-01 -1.481390e-01 -7.717480e-02 -Si 2.743900e+00 2.696720e+00 2.065000e-02 -1.366790e-01 2.300570e-01 1.307800e-01 -Si 5.471740e+00 5.464050e+00 1.437890e-02 -4.948820e-01 -8.311490e-02 4.128950e-01 -Si 8.235760e+00 8.195690e+00 -2.010170e-02 -2.253550e-01 1.013340e-01 4.904490e-01 -Si 2.717390e+00 -5.108770e-03 2.747880e+00 2.369800e-01 -4.000250e-01 -1.957130e-01 -Si 5.414520e+00 2.716140e+00 2.722680e+00 -4.172050e-01 4.800050e-02 2.702990e-02 -Si 8.200860e+00 5.444540e+00 2.659610e+00 -4.913620e-01 6.394740e-02 -7.126250e-02 -Si 5.407320e+00 -1.434560e-02 5.489340e+00 6.619510e-01 1.789920e-01 -1.733960e-01 -Si 8.100420e+00 2.773560e+00 5.389260e+00 4.887200e-01 -4.392330e-01 6.421670e-01 -Si 8.126840e+00 -1.231260e-02 8.127760e+00 1.385170e-01 2.448190e-02 4.584380e-02 -Si -4.873760e-03 5.436000e+00 -4.133130e-02 6.435810e-01 -2.715850e-01 1.777530e-01 -Si 2.702310e+00 8.130800e+00 2.055260e-02 4.074440e-01 -8.033500e-03 -7.898970e-01 -Si -6.368370e-03 2.710470e+00 2.710720e+00 -3.374920e-01 4.072780e-01 -1.550500e-01 -Si 2.695270e+00 5.463020e+00 2.701030e+00 2.728810e-01 3.814550e-02 1.952780e-01 -Si 5.431480e+00 8.149420e+00 2.707010e+00 2.352580e-01 7.641050e-02 -9.698730e-03 -Si -3.826560e-02 6.489060e-03 5.423820e+00 -5.018740e-02 7.555780e-02 2.133880e-01 -Si 2.675470e+00 2.724850e+00 5.445860e+00 2.636450e-01 -7.145980e-03 -7.429680e-01 -Si 5.447360e+00 5.390280e+00 5.396040e+00 -1.206130e-01 7.807680e-01 -1.168330e-01 -Si 8.136010e+00 8.122650e+00 5.412360e+00 2.917240e-01 -2.230930e-01 3.859590e-02 -Si 2.705310e+00 -2.236860e-02 8.127780e+00 -2.689030e-01 6.974120e-01 2.220820e-01 -Si 5.381950e+00 2.749970e+00 8.164270e+00 5.910560e-01 1.305600e-01 -2.244850e-01 -Si 8.117900e+00 5.433940e+00 8.197580e+00 3.479890e-01 -1.099030e-01 1.053380e-02 -Si 2.883760e-02 8.150950e+00 2.738390e+00 4.606170e-02 1.257120e-01 1.864800e-02 -Si -2.338470e-02 5.382560e+00 5.406100e+00 2.273370e-03 1.401910e-01 6.589300e-01 -Si 2.712360e+00 8.143720e+00 5.447210e+00 -6.269510e-02 -4.463150e-01 3.565910e-01 -Si 1.094100e-02 2.711310e+00 8.149360e+00 -5.272470e-01 -2.105250e-01 3.380460e-01 -Si 2.755860e+00 5.401100e+00 8.159890e+00 -5.265530e-01 4.666700e-02 -2.223200e-01 -Si 5.469830e+00 8.118330e+00 8.135740e+00 -3.473700e-01 1.680770e-01 3.079940e-01 -Si 1.155000e-02 8.117950e+00 8.126390e+00 3.526010e-02 4.651490e-01 2.060220e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968719e+02 stress="-2.052654e+02 -4.084700e+02 -2.862967e+02 -4.593105e+02 -1.833629e+02 -3.073450e+02" pbc="T T T" -Si 6.738870e+00 1.359340e+00 1.368920e+00 3.009290e-01 3.589620e-02 -2.406830e-01 -Si 9.530620e+00 4.057390e+00 1.278930e+00 -1.781810e-01 -8.445840e-02 7.183960e-01 -Si 9.471300e+00 1.364630e+00 4.051250e+00 -2.314660e-01 2.417520e-01 4.324720e-01 -Si 1.363970e+00 1.380670e+00 1.407840e+00 2.940330e-01 -2.455620e-01 -5.387310e-01 -Si 4.068350e+00 4.109100e+00 1.373860e+00 3.565290e-01 -2.660800e-02 -2.398980e-01 -Si 6.821470e+00 6.876960e+00 1.335030e+00 3.161080e-01 -8.966400e-01 1.673260e-01 -Si 9.543200e+00 9.578850e+00 1.399190e+00 -5.724410e-02 -1.052580e+00 -2.665900e-01 -Si 4.065510e+00 1.333990e+00 4.115090e+00 -9.191700e-03 4.927770e-01 -1.255390e-01 -Si 6.789580e+00 4.088480e+00 4.006540e+00 7.329510e-02 2.548620e-01 -8.231300e-02 -Si 9.538080e+00 6.773900e+00 4.061450e+00 -4.111320e-01 3.393410e-02 9.012810e-02 -Si 6.803740e+00 1.426060e+00 6.822750e+00 -7.572050e-01 -5.492000e-01 -3.601240e-01 -Si 9.451590e+00 4.071780e+00 6.825350e+00 2.919780e-01 2.834370e-01 -2.841650e-01 -Si 9.483710e+00 1.291810e+00 9.486660e+00 4.076590e-01 9.230130e-01 2.311720e-01 -Si 1.349330e+00 6.794820e+00 1.343340e+00 -3.015180e-01 -1.438560e-01 -5.349990e-03 -Si 4.074080e+00 9.471120e+00 1.344840e+00 -2.105690e-01 7.109810e-01 2.024050e-01 -Si 1.353850e+00 4.079820e+00 4.058430e+00 -1.015530e-01 -1.259360e-01 -6.932630e-02 -Si 4.078450e+00 6.829320e+00 4.062080e+00 5.585580e-02 -8.429860e-01 2.583430e-01 -Si 6.781800e+00 9.478350e+00 4.081040e+00 -5.631530e-02 5.393060e-01 1.887120e-01 -Si 1.349350e+00 1.375340e+00 6.772040e+00 -3.123330e-01 -3.371150e-01 3.094170e-01 -Si 4.052800e+00 4.054230e+00 6.746490e+00 2.126430e-01 3.594130e-01 3.744020e-01 -Si 6.808400e+00 6.757330e+00 6.773710e+00 -1.639220e-01 -1.187480e-01 6.416350e-02 -Si 9.471870e+00 9.484300e+00 6.772000e+00 4.851140e-01 1.284950e-01 3.496290e-01 -Si 4.070830e+00 1.360690e+00 9.474510e+00 -1.833290e-01 -1.714090e-01 1.471300e-01 -Si 6.773780e+00 4.062630e+00 9.551090e+00 4.338980e-03 -3.266030e-02 -3.381060e-01 -Si 9.542800e+00 6.795250e+00 9.490110e+00 -5.140970e-01 -1.940810e-04 -1.151160e-02 -Si 1.376230e+00 9.493160e+00 4.135760e+00 -2.592500e-01 2.129010e-01 -7.457570e-01 -Si 1.333170e+00 6.744680e+00 6.774330e+00 5.993740e-01 -7.744770e-03 8.052430e-02 -Si 4.029050e+00 9.483980e+00 6.803000e+00 1.087070e+00 -2.839440e-01 2.309000e-01 -Si 1.410590e+00 4.038750e+00 9.542360e+00 -6.271730e-01 3.137830e-01 -4.719820e-01 -Si 4.097030e+00 6.764030e+00 9.528680e+00 -1.395590e-01 3.383570e-01 -4.914290e-01 -Si 6.821950e+00 9.507610e+00 9.518760e+00 -3.813220e-01 -5.213440e-02 -1.316430e-01 -Si 1.358660e+00 9.510270e+00 9.500250e+00 -1.039880e-01 -1.159500e-01 2.465560e-02 -Si 5.409740e+00 2.308590e-02 -1.458550e-02 1.845000e-01 -6.197150e-01 2.686070e-02 -Si 8.133580e+00 2.677830e+00 3.299710e-03 2.766010e-02 -1.112200e-01 -2.251070e-01 -Si 8.107800e+00 1.020240e-02 2.701020e+00 2.661920e-02 -2.674410e-02 4.289220e-01 -Si 2.612380e-02 2.696090e-02 2.526800e-02 3.299980e-02 -8.272220e-02 -2.416600e-01 -Si 2.760290e+00 2.695440e+00 2.255690e-02 -3.220770e-01 1.100170e-01 2.182120e-01 -Si 5.484050e+00 5.458670e+00 6.339160e-03 -5.539180e-01 -1.074120e-01 6.192680e-01 -Si 8.230170e+00 8.172660e+00 -1.297450e-02 -1.640770e-01 5.403870e-01 3.271680e-01 -Si 2.716260e+00 -9.182200e-04 2.732250e+00 1.055360e-01 -4.496920e-01 1.579170e-01 -Si 5.409580e+00 2.717660e+00 2.714950e+00 -2.618240e-01 -6.094640e-02 2.302600e-01 -Si 8.203040e+00 5.442620e+00 2.650020e+00 -5.459200e-01 1.009940e-01 1.041830e-01 -Si 5.426100e+00 -1.464040e-02 5.488390e+00 2.793790e-01 1.903220e-01 -2.320560e-01 -Si 8.088460e+00 2.780570e+00 5.402470e+00 7.819740e-01 -7.510930e-01 1.238980e-01 -Si 8.123940e+00 -1.041320e-02 8.133100e+00 1.934420e-01 -2.131400e-02 -1.010720e-01 -Si -1.706260e-02 5.444200e+00 -4.299000e-02 9.682050e-01 -3.438170e-01 2.907450e-01 -Si 2.689810e+00 8.138440e+00 5.961730e-03 4.942220e-01 -5.657060e-02 -3.596930e-01 -Si -7.874260e-03 2.707570e+00 2.718790e+00 -1.095510e-01 4.430870e-01 -1.818760e-01 -Si 2.694200e+00 5.468580e+00 2.709800e+00 2.745090e-01 -1.554000e-01 1.290250e-01 -Si 5.432350e+00 8.150620e+00 2.720390e+00 1.078770e-01 2.061250e-01 -2.223790e-01 -Si -3.094070e-02 6.478830e-03 5.427380e+00 4.756220e-02 8.985700e-03 1.001910e-01 -Si 2.673030e+00 2.735670e+00 5.445760e+00 4.480770e-01 -4.486840e-01 -6.401020e-01 -Si 5.445710e+00 5.388280e+00 5.400830e+00 -3.351000e-01 7.723380e-01 -1.042580e-01 -Si 8.149020e+00 8.132570e+00 5.430590e+00 9.562550e-02 -3.763430e-01 -3.820530e-01 -Si 2.712130e+00 -1.609590e-02 8.120210e+00 -3.085960e-01 4.568040e-01 3.109070e-01 -Si 5.384190e+00 2.758610e+00 8.156430e+00 5.878210e-01 -2.700380e-01 -6.280820e-02 -Si 8.108920e+00 5.438430e+00 8.218340e+00 4.869190e-01 -1.515580e-01 -6.313570e-01 -Si 3.055710e-02 8.131480e+00 2.740230e+00 -9.493320e-02 6.752730e-01 -1.226810e-01 -Si -1.479080e-02 5.384870e+00 5.409250e+00 -2.194600e-01 2.118750e-01 4.930170e-01 -Si 2.724970e+00 8.139130e+00 5.444330e+00 -3.450430e-01 -3.606060e-01 2.024480e-01 -Si 1.177350e-03 2.723260e+00 8.152430e+00 -1.929360e-01 -3.877010e-01 2.939510e-01 -Si 2.738320e+00 5.391880e+00 8.146770e+00 -1.947590e-01 3.809710e-01 3.328510e-03 -Si 5.484790e+00 8.114920e+00 8.140140e+00 -8.050930e-01 3.745770e-01 1.900280e-01 -Si 1.434500e-02 8.118730e+00 8.133600e+00 -1.752220e-01 5.286370e-01 -2.098600e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967409e+02 stress="-2.625435e+02 -4.478425e+02 -3.167125e+02 -8.864023e+02 5.718977e+02 1.104458e+03" pbc="T T T" -Si 6.746030e+00 1.363650e+00 1.354900e+00 8.510680e-02 -5.557140e-02 -4.586460e-04 -Si 9.545630e+00 4.056750e+00 1.284710e+00 -5.448390e-01 -1.486510e-01 5.174830e-01 -Si 9.484340e+00 1.345410e+00 4.043040e+00 -5.125510e-01 6.505990e-01 7.885400e-01 -Si 1.363410e+00 1.377580e+00 1.407890e+00 1.713130e-01 -1.768520e-01 -6.529180e-01 -Si 4.074140e+00 4.103140e+00 1.382970e+00 2.729890e-01 1.996880e-01 -3.819150e-01 -Si 6.824030e+00 6.883000e+00 1.343220e+00 1.198130e-01 -1.095250e+00 1.021350e-01 -Si 9.530870e+00 9.571010e+00 1.390890e+00 5.778020e-03 -1.168930e+00 4.036490e-02 -Si 4.061200e+00 1.335880e+00 4.110930e+00 1.144820e-01 3.899930e-01 -1.134770e-01 -Si 6.778080e+00 4.097020e+00 4.013260e+00 2.324000e-01 1.045790e-01 -1.913700e-01 -Si 9.535400e+00 6.785440e+00 4.048790e+00 -3.733250e-01 -2.781380e-01 3.988470e-01 -Si 6.797870e+00 1.426050e+00 6.815580e+00 -5.729880e-01 -5.460440e-01 -1.314090e-01 -Si 9.444470e+00 4.073720e+00 6.810500e+00 3.306810e-01 4.422540e-01 1.015830e-01 -Si 9.493900e+00 1.291310e+00 9.486050e+00 9.879200e-02 9.315610e-01 2.709560e-01 -Si 1.339560e+00 6.795240e+00 1.355310e+00 -5.595590e-02 -1.471020e-01 -3.013250e-01 -Si 4.062090e+00 9.488700e+00 1.349340e+00 -7.804250e-04 3.191490e-01 -9.934760e-03 -Si 1.365130e+00 4.069950e+00 4.074930e+00 -3.337040e-01 1.461260e-01 -3.104490e-01 -Si 4.079520e+00 6.820170e+00 4.061360e+00 1.006490e-01 -6.835210e-01 3.238340e-01 -Si 6.783520e+00 9.479190e+00 4.086940e+00 1.340610e-01 4.582840e-01 2.180740e-01 -Si 1.362000e+00 1.364530e+00 6.777140e+00 -5.751980e-01 9.733480e-02 2.428550e-01 -Si 4.051870e+00 4.037190e+00 6.756870e+00 1.802740e-01 7.477570e-01 1.336200e-01 -Si 6.797380e+00 6.763140e+00 6.765620e+00 1.384550e-01 -2.018680e-01 3.276060e-01 -Si 9.479260e+00 9.492730e+00 6.764980e+00 4.664440e-01 1.082010e-01 6.739890e-01 -Si 4.073520e+00 1.346190e+00 9.475000e+00 -1.349480e-01 2.709330e-01 -1.725800e-02 -Si 6.791470e+00 4.047720e+00 9.531620e+00 -3.456240e-01 2.269030e-01 -1.596060e-02 -Si 9.535540e+00 6.789090e+00 9.487350e+00 -3.911030e-01 1.390280e-01 1.253120e-01 -Si 1.372840e+00 9.490390e+00 4.125270e+00 -9.212560e-02 1.692680e-01 -6.083510e-01 -Si 1.330550e+00 6.763390e+00 6.767230e+00 5.966440e-01 -2.274100e-01 2.143250e-01 -Si 4.026510e+00 9.480480e+00 6.788780e+00 1.333760e+00 -1.715390e-01 4.846610e-01 -Si 1.418650e+00 4.048020e+00 9.555830e+00 -8.230030e-01 1.419250e-01 -6.161530e-01 -Si 4.093810e+00 6.774180e+00 9.538010e+00 -1.693630e-01 -1.396280e-02 -8.192460e-01 -Si 6.815670e+00 9.509420e+00 9.525750e+00 -2.275110e-01 -1.249850e-01 -1.051100e-01 -Si 1.358500e+00 9.507040e+00 9.488270e+00 -2.146720e-01 1.758860e-01 1.601810e-01 -Si 5.398850e+00 2.903270e-02 -2.115610e-02 3.777670e-01 -7.433630e-01 2.227410e-01 -Si 8.124730e+00 2.676390e+00 -5.686420e-03 4.958220e-01 -6.525880e-02 -1.331730e-01 -Si 8.107690e+00 9.540600e-03 2.708900e+00 -1.417040e-02 -9.528950e-02 1.430340e-01 -Si 4.802250e-03 1.717210e-02 3.060180e-02 4.577600e-01 -3.646120e-02 -3.745290e-01 -Si 2.773950e+00 2.695130e+00 2.626690e-02 -4.656660e-01 2.224390e-02 2.069050e-01 -Si 5.491680e+00 5.452390e+00 3.488120e-03 -5.212310e-01 -1.115430e-01 6.450190e-01 -Si 8.223120e+00 8.154150e+00 -3.092990e-03 -1.651670e-01 8.121800e-01 8.657130e-02 -Si 2.716020e+00 -4.878400e-04 2.717950e+00 -4.381120e-02 -3.573900e-01 4.795190e-01 -Si 5.402450e+00 2.718680e+00 2.709140e+00 -2.181730e-02 -1.363640e-01 3.550690e-01 -Si 8.200610e+00 5.441540e+00 2.641340e+00 -5.006440e-01 9.357200e-02 3.070950e-01 -Si 5.447210e+00 -1.331480e-02 5.485450e+00 -1.957440e-01 1.816070e-01 -3.004370e-01 -Si 8.083100e+00 2.781230e+00 5.416750e+00 9.010820e-01 -9.211430e-01 -3.832030e-01 -Si 8.122680e+00 -8.657090e-03 8.137610e+00 2.196110e-01 -1.214460e-02 -2.026920e-01 -Si -2.111070e-02 5.449480e+00 -4.217690e-02 1.049590e+00 -3.698280e-01 3.687530e-01 -Si 2.681500e+00 8.145620e+00 -1.166830e-02 4.891310e-01 -7.788850e-02 1.408830e-01 -Si -1.030320e-02 2.708390e+00 2.725320e+00 1.434900e-01 3.510430e-01 -1.679150e-01 -Si 2.695460e+00 5.472790e+00 2.719640e+00 2.269270e-01 -3.667920e-01 2.216640e-02 -Si 5.434120e+00 8.153550e+00 2.731900e+00 -3.955960e-02 2.827800e-01 -3.905970e-01 -Si -2.321300e-02 6.540700e-03 5.431770e+00 1.376890e-01 -6.453400e-02 -4.259180e-02 -Si 2.674380e+00 2.742700e+00 5.440280e+00 5.416670e-01 -8.033830e-01 -3.770990e-01 -Si 5.441250e+00 5.392800e+00 5.404770e+00 -4.641800e-01 6.028120e-01 -3.632390e-02 -Si 8.162830e+00 8.139340e+00 5.445620e+00 -1.273990e-01 -4.255320e-01 -6.951960e-01 -Si 2.716360e+00 -5.993800e-03 8.115270e+00 -2.690750e-01 8.583250e-02 3.429520e-01 -Si 5.391400e+00 2.764950e+00 8.148050e+00 4.685860e-01 -6.536400e-01 1.091730e-01 -Si 8.104060e+00 5.441640e+00 8.233730e+00 5.256810e-01 -1.796190e-01 -1.194910e+00 -Si 3.144480e-02 8.117690e+00 2.741020e+00 -2.584990e-01 1.056200e+00 -2.559190e-01 -Si -8.027140e-03 5.389000e+00 5.416570e+00 -3.651330e-01 2.847190e-01 2.300000e-01 -Si 2.734690e+00 8.131510e+00 5.443130e+00 -5.235610e-01 -1.966440e-01 -2.043520e-02 -Si -1.022570e-02 2.731970e+00 8.157960e+00 1.659440e-01 -4.428560e-01 1.570000e-01 -Si 2.719130e+00 5.385880e+00 8.133700e+00 1.710380e-01 6.527450e-01 2.407570e-01 -Si 5.492970e+00 8.114650e+00 8.146160e+00 -1.079230e+00 4.807880e-01 5.464830e-02 -Si 1.567470e-02 8.123960e+00 8.139050e+00 -3.308500e-01 4.735100e-01 -3.862930e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966374e+02 stress="-3.797360e+02 -4.921818e+02 -4.151871e+02 -1.038827e+03 1.072288e+03 2.181962e+03" pbc="T T T" -Si 6.753930e+00 1.367480e+00 1.340880e+00 -1.184730e-01 -1.622890e-01 2.388720e-01 -Si 9.556030e+00 4.054890e+00 1.294890e+00 -8.091020e-01 -1.437350e-01 2.551270e-01 -Si 9.493110e+00 1.331660e+00 4.041460e+00 -6.136860e-01 8.931090e-01 9.453500e-01 -Si 1.364300e+00 1.372960e+00 1.402440e+00 2.657620e-02 -1.189390e-01 -6.186650e-01 -Si 4.082220e+00 4.098830e+00 1.388890e+00 1.106180e-01 3.248330e-01 -4.119170e-01 -Si 6.827590e+00 6.879780e+00 1.352260e+00 -1.096750e-01 -1.074430e+00 1.404860e-02 -Si 9.518580e+00 9.553330e+00 1.382900e+00 5.938940e-02 -9.947910e-01 3.023690e-01 -Si 4.057870e+00 1.341030e+00 4.105780e+00 2.314250e-01 1.657140e-01 -1.130480e-01 -Si 6.768550e+00 4.106420e+00 4.018410e+00 3.500050e-01 -9.860470e-02 -1.877870e-01 -Si 9.529570e+00 6.794660e+00 4.039470e+00 -2.637240e-01 -5.115170e-01 5.842720e-01 -Si 6.787190e+00 1.421370e+00 6.807250e+00 -2.395590e-01 -5.101900e-01 6.576250e-02 -Si 9.440190e+00 4.079340e+00 6.796490e+00 3.799130e-01 4.178670e-01 4.377810e-01 -Si 9.504950e+00 1.298680e+00 9.487730e+00 -2.037770e-01 7.574590e-01 2.626330e-01 -Si 1.329360e+00 6.794460e+00 1.364780e+00 2.603740e-01 -7.970560e-02 -4.848980e-01 -Si 4.050090e+00 9.508970e+00 1.353790e+00 2.051160e-01 -1.314260e-01 -1.875380e-01 -Si 1.373610e+00 4.061310e+00 4.088830e+00 -4.952740e-01 3.807270e-01 -4.683110e-01 -Si 4.081410e+00 6.805270e+00 4.063360e+00 8.660600e-02 -3.583270e-01 2.974140e-01 -Si 6.786350e+00 9.483920e+00 4.094660e+00 2.768590e-01 3.080210e-01 1.854610e-01 -Si 1.369800e+00 1.354520e+00 6.784300e+00 -7.136560e-01 4.855690e-01 1.248110e-01 -Si 4.052470e+00 4.026460e+00 6.768410e+00 1.315460e-01 9.874560e-01 -1.059890e-01 -Si 6.787480e+00 6.767300e+00 6.760300e+00 3.490650e-01 -1.877650e-01 5.251410e-01 -Si 9.490570e+00 9.502080e+00 6.763610e+00 3.393410e-01 6.092650e-02 7.909690e-01 -Si 4.075060e+00 1.333960e+00 9.475380e+00 -5.942350e-02 6.373280e-01 -1.061620e-01 -Si 6.806260e+00 4.034740e+00 9.512010e+00 -5.982760e-01 4.646050e-01 2.952820e-01 -Si 9.525000e+00 6.784120e+00 9.485660e+00 -1.788350e-01 2.621240e-01 2.497510e-01 -Si 1.368660e+00 9.489060e+00 4.109640e+00 6.866760e-02 1.050580e-01 -3.525620e-01 -Si 1.332960e+00 6.780190e+00 6.761960e+00 4.499450e-01 -3.755190e-01 3.325710e-01 -Si 4.035210e+00 9.475560e+00 6.778620e+00 1.269950e+00 2.752960e-02 6.057500e-01 -Si 1.419780e+00 4.058470e+00 9.564060e+00 -8.437620e-01 -6.900280e-02 -6.848270e-01 -Si 4.089150e+00 6.784230e+00 9.540450e+00 -1.668980e-01 -3.410320e-01 -9.507170e-01 -Si 6.807450e+00 9.510180e+00 9.531830e+00 -5.201870e-02 -1.755750e-01 -1.066070e-01 -Si 1.356530e+00 9.505260e+00 9.477650e+00 -2.650270e-01 3.962570e-01 2.692720e-01 -Si 5.391140e+00 2.870490e-02 -2.585250e-02 4.969090e-01 -7.141310e-01 3.647840e-01 -Si 8.120040e+00 2.674430e+00 -1.578210e-02 8.345720e-01 4.479910e-02 6.227130e-03 -Si 8.107510e+00 8.074460e-03 2.718000e+00 2.136380e-03 -1.442140e-01 -1.487660e-01 -Si -1.268210e-02 7.061450e-03 3.276460e-02 7.510310e-01 -2.285360e-03 -4.433920e-01 -Si 2.783650e+00 2.695060e+00 3.167840e-02 -5.573570e-01 7.457740e-04 9.071730e-02 -Si 5.494860e+00 5.445170e+00 6.035940e-03 -4.347260e-01 -7.663640e-02 4.751080e-01 -Si 8.214610e+00 8.142460e+00 7.522480e-03 -2.251330e-01 8.662040e-01 -1.673940e-01 -Si 2.715420e+00 -3.048500e-03 2.707690e+00 -1.629560e-01 -1.559270e-01 6.874390e-01 -Si 5.395150e+00 2.718570e+00 2.706300e+00 2.462800e-01 -1.550500e-01 3.771190e-01 -Si 8.193930e+00 5.441230e+00 2.635300e+00 -3.684520e-01 4.308070e-02 4.998310e-01 -Si 5.466640e+00 -1.043760e-02 5.479930e+00 -6.583950e-01 1.608360e-01 -3.488390e-01 -Si 8.085320e+00 2.774130e+00 5.427840e+00 8.115390e-01 -8.728990e-01 -7.445550e-01 -Si 8.123280e+00 -6.972530e-03 8.140440e+00 2.067060e-01 4.216000e-02 -2.244710e-01 -Si -1.632950e-02 5.451620e+00 -3.823690e-02 8.728410e-01 -3.556260e-01 3.908270e-01 -Si 2.677330e+00 8.152140e+00 -2.813550e-02 4.105810e-01 -8.820140e-02 5.765040e-01 -Si -1.154220e-02 2.712150e+00 2.730430e+00 3.378470e-01 1.632030e-01 -1.365380e-01 -Si 2.698640e+00 5.473890e+00 2.729660e+00 1.434100e-01 -5.333650e-01 -1.157630e-01 -Si 5.435580e+00 8.158850e+00 2.740110e+00 -1.628040e-01 2.756610e-01 -4.847090e-01 -Si -1.433140e-02 6.062670e-03 5.435810e+00 1.879790e-01 -1.179980e-01 -1.712860e-01 -Si 2.680290e+00 2.742970e+00 5.431620e+00 5.154260e-01 -9.715950e-01 -3.213160e-02 -Si 5.432910e+00 5.402410e+00 5.408410e+00 -4.425310e-01 3.220380e-01 6.397840e-02 -Si 8.175570e+00 8.142530e+00 5.454820e+00 -3.221060e-01 -3.751790e-01 -8.146870e-01 -Si 2.718330e+00 4.830860e-03 8.113230e+00 -1.663780e-01 -3.055850e-01 3.089810e-01 -Si 5.402560e+00 2.765780e+00 8.140590e+00 2.563820e-01 -8.992620e-01 2.466470e-01 -Si 8.103630e+00 5.443320e+00 8.239020e+00 4.661780e-01 -1.850010e-01 -1.534810e+00 -Si 3.013490e-02 8.112770e+00 2.739660e+00 -3.908310e-01 1.167520e+00 -3.322860e-01 -Si -4.326050e-03 5.395550e+00 5.425840e+00 -4.085910e-01 3.337000e-01 -5.610210e-02 -Si 2.740010e+00 8.122230e+00 5.441770e+00 -5.579540e-01 1.904610e-02 -2.350150e-01 -Si -2.025270e-02 2.736970e+00 8.164800e+00 4.564150e-01 -3.720840e-01 -3.542630e-02 -Si 2.701370e+00 5.385390e+00 8.122660e+00 4.842070e-01 7.867420e-01 4.459040e-01 -Si 5.492060e+00 8.118410e+00 8.152670e+00 -1.098290e+00 4.488380e-01 -5.920120e-02 -Si 1.423370e-02 8.133180e+00 8.141260e+00 -3.881580e-01 3.087330e-01 -4.523060e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966716e+02 stress="-4.749168e+02 -4.961710e+02 -4.848924e+02 -8.608810e+02 1.161773e+03 2.580682e+03" pbc="T T T" -Si 6.760860e+00 1.369920e+00 1.328880e+00 -2.484620e-01 -2.570250e-01 4.309170e-01 -Si 9.559610e+00 4.051830e+00 1.307270e+00 -9.025970e-01 -7.005430e-02 1.066930e-02 -Si 9.496750e+00 1.325420e+00 4.047820e+00 -5.143750e-01 9.113650e-01 8.487890e-01 -Si 1.365430e+00 1.367310e+00 1.391780e+00 -1.025920e-01 -7.756380e-02 -4.404340e-01 -Si 4.091220e+00 4.097210e+00 1.391340e+00 -8.852360e-02 3.184150e-01 -3.438470e-01 -Si 6.830220e+00 6.867490e+00 1.361420e+00 -3.248890e-01 -8.484230e-01 -8.280410e-02 -Si 9.506790e+00 9.527310e+00 1.377420e+00 1.023230e-01 -5.534240e-01 4.381630e-01 -Si 4.056510e+00 1.347570e+00 4.099660e+00 3.149880e-01 -1.107840e-01 -1.221560e-01 -Si 6.761990e+00 4.114970e+00 4.022020e+00 4.085190e-01 -3.178660e-01 -7.856960e-02 -Si 9.521510e+00 6.799580e+00 4.035060e+00 -1.092370e-01 -6.100350e-01 6.157880e-01 -Si 6.774500e+00 1.412330e+00 6.799420e+00 1.617620e-01 -4.504770e-01 1.773600e-01 -Si 9.439190e+00 4.088410e+00 6.786130e+00 4.435560e-01 2.101270e-01 6.319640e-01 -Si 9.514320e+00 1.312460e+00 9.491630e+00 -4.148090e-01 4.449190e-01 1.945640e-01 -Si 1.321390e+00 6.793010e+00 1.370180e+00 5.685230e-01 3.127560e-02 -5.189270e-01 -Si 4.039810e+00 9.528150e+00 1.356690e+00 3.624690e-01 -5.420550e-01 -2.807280e-01 -Si 1.377900e+00 4.055870e+00 4.098790e+00 -5.494710e-01 5.158150e-01 -5.112940e-01 -Si 4.084000e+00 6.787360e+00 4.067850e+00 1.546560e-02 5.626960e-02 1.800170e-01 -Si 6.791490e+00 9.491270e+00 4.103930e+00 3.171930e-01 1.279680e-01 7.329790e-02 -Si 1.371580e+00 1.348580e+00 6.792510e+00 -6.909570e-01 7.197000e-01 -1.869300e-02 -Si 4.054200e+00 4.024050e+00 6.779090e+00 7.418120e-02 1.012100e+00 -2.764110e-01 -Si 6.780480e+00 6.769900e+00 6.759400e+00 4.169450e-01 -7.884700e-02 6.083180e-01 -Si 9.504740e+00 9.511920e+00 6.768850e+00 1.196920e-01 -1.212450e-02 6.685960e-01 -Si 4.076090e+00 1.327080e+00 9.474930e+00 1.189670e-02 8.300950e-01 -9.368170e-02 -Si 6.816020e+00 4.025710e+00 9.494880e+00 -7.056820e-01 6.347210e-01 5.325610e-01 -Si 9.512940e+00 6.781370e+00 9.486060e+00 7.015160e-02 3.370830e-01 3.178760e-01 -Si 1.365030e+00 9.488630e+00 4.091020e+00 1.806600e-01 3.967430e-02 -3.821950e-02 -Si 1.339160e+00 6.793830e+00 6.759510e+00 2.070250e-01 -4.379320e-01 4.008660e-01 -Si 4.054590e+00 9.470900e+00 6.773560e+00 9.012640e-01 2.528470e-01 5.633990e-01 -Si 1.413780e+00 4.068340e+00 9.566470e+00 -6.862880e-01 -2.689860e-01 -6.763660e-01 -Si 4.083090e+00 6.791430e+00 9.534890e+00 -1.196120e-01 -5.580250e-01 -8.371970e-01 -Si 6.798780e+00 9.509450e+00 9.536950e+00 1.032760e-01 -1.858040e-01 -1.555560e-01 -Si 1.352340e+00 9.506790e+00 9.469320e+00 -2.360730e-01 4.743230e-01 3.387190e-01 -Si 5.387640e+00 2.235050e-02 -2.747860e-02 5.271720e-01 -5.361540e-01 4.194360e-01 -Si 8.122360e+00 2.672880e+00 -2.580570e-02 9.411080e-01 1.849010e-01 1.715230e-01 -Si 8.107380e+00 5.397440e-03 2.725870e+00 7.315050e-02 -1.543660e-01 -3.726270e-01 -Si -2.386390e-02 -3.070030e-03 3.118090e-02 8.388420e-01 3.007760e-02 -4.262540e-01 -Si 2.788590e+00 2.695050e+00 3.781180e-02 -5.965250e-01 5.047250e-02 -1.049400e-01 -Si 5.494310e+00 5.437330e+00 1.255610e-02 -3.395220e-01 2.461700e-03 1.549490e-01 -Si 8.204140e+00 8.138050e+00 1.673890e-02 -3.122330e-01 7.056410e-01 -3.677870e-01 -Si 2.713470e+00 -6.914420e-03 2.703220e+00 -2.164490e-01 9.267260e-02 7.290600e-01 -Si 5.389940e+00 2.717170e+00 2.706640e+00 4.807310e-01 -1.155610e-01 3.025220e-01 -Si 8.184130e+00 5.441270e+00 2.633520e+00 -1.817510e-01 -3.647590e-02 6.449480e-01 -Si 5.480510e+00 -6.187440e-03 5.471460e+00 -9.990760e-01 1.278030e-01 -3.469100e-01 -Si 8.094380e+00 2.759710e+00 5.432710e+00 5.357650e-01 -5.955290e-01 -8.599460e-01 -Si 8.125620e+00 -4.914920e-03 8.141400e+00 1.580500e-01 1.113960e-01 -1.558270e-01 -Si -4.203400e-03 5.450720e+00 -3.098580e-02 4.847920e-01 -3.060070e-01 3.492020e-01 -Si 2.676660e+00 8.157890e+00 -3.977530e-02 2.925990e-01 -1.012830e-01 8.396320e-01 -Si -9.965330e-03 2.717290e+00 2.734360e+00 4.132380e-01 -6.860290e-02 -1.126850e-01 -Si 2.703040e+00 5.470480e+00 2.738670e+00 4.364650e-02 -6.001590e-01 -2.620170e-01 -Si 5.435680e+00 8.166450e+00 2.744220e+00 -2.239710e-01 1.758010e-01 -4.861440e-01 -Si -3.878100e-03 4.602070e-03 5.438410e+00 1.787110e-01 -1.285420e-01 -2.507810e-01 -Si 2.690550e+00 2.735060e+00 5.422670e+00 3.725570e-01 -8.975730e-01 3.034510e-01 -Si 5.420880e+00 5.414760e+00 5.412610e+00 -2.518510e-01 4.974500e-03 1.604100e-01 -Si 8.185590e+00 8.142550e+00 5.457180e+00 -4.473910e-01 -2.497560e-01 -7.121120e-01 -Si 2.718890e+00 1.309880e-02 8.113790e+00 -3.167780e-02 -6.028640e-01 2.171150e-01 -Si 5.415900e+00 2.759030e+00 8.135200e+00 -1.214540e-03 -9.258690e-01 3.122920e-01 -Si 8.107160e+00 5.443420e+00 8.231350e+00 3.356980e-01 -1.646840e-01 -1.560870e+00 -Si 2.552330e-02 8.117670e+00 2.735510e+00 -4.465370e-01 9.776180e-01 -3.223150e-01 -Si -4.060770e-03 5.404940e+00 5.434670e+00 -3.497630e-01 3.347660e-01 -2.871550e-01 -Si 2.740650e+00 8.113130e+00 5.438450e+00 -4.483680e-01 2.537960e-01 -3.655160e-01 -Si -2.646220e-02 2.738840e+00 8.171330e+00 6.045610e-01 -2.101260e-01 -2.307080e-01 -Si 2.687680e+00 5.391540e+00 8.115410e+00 6.741040e-01 7.452940e-01 5.763210e-01 -Si 5.481900e+00 8.125940e+00 8.158700e+00 -8.605750e-01 2.866670e-01 -1.319150e-01 -Si 9.538960e-03 8.145000e+00 8.139690e+00 -3.341420e-01 7.193530e-02 -3.813350e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968206e+02 stress="-5.233011e+02 -4.826316e+02 -5.093205e+02 -3.964124e+02 8.287692e+02 2.229398e+03" pbc="T T T" -Si 6.765750e+00 1.370180e+00 1.320520e+00 -2.658800e-01 -3.098090e-01 5.412710e-01 -Si 9.555580e+00 4.048220e+00 1.319810e+00 -8.006640e-01 5.185660e-02 -1.500810e-01 -Si 9.496090e+00 1.326850e+00 4.061290e+00 -2.573160e-01 7.139830e-01 5.204610e-01 -Si 1.365710e+00 1.360980e+00 1.377410e+00 -1.858580e-01 -4.596060e-02 -1.644060e-01 -Si 4.099470e+00 4.098240e+00 1.390870e+00 -2.730430e-01 1.863190e-01 -2.204170e-01 -Si 6.830100e+00 6.848010e+00 1.369880e+00 -4.873360e-01 -4.767120e-01 -1.734690e-01 -Si 9.495880e+00 9.496650e+00 1.375580e+00 1.353420e-01 6.517430e-02 4.052860e-01 -Si 4.057810e+00 1.353180e+00 4.092490e+00 3.404060e-01 -3.532850e-01 -1.321700e-01 -Si 6.758880e+00 4.120800e+00 4.025010e+00 4.024960e-01 -5.049210e-01 1.008020e-01 -Si 9.512520e+00 6.799370e+00 4.035840e+00 5.366230e-02 -5.508080e-01 5.030240e-01 -Si 6.763170e+00 1.399440e+00 6.793040e+00 5.311840e-01 -3.660500e-01 1.785470e-01 -Si 9.442000e+00 4.099200e+00 6.781060e+00 5.063610e-01 -1.201650e-01 6.261640e-01 -Si 9.520230e+00 1.330020e+00 9.497150e+00 -4.809020e-01 6.838760e-02 7.139170e-02 -Si 1.318240e+00 6.791840e+00 1.371240e+00 7.830380e-01 1.415460e-01 -4.071480e-01 -Si 4.032590e+00 9.542770e+00 1.357260e+00 4.415010e-01 -8.240780e-01 -2.697860e-01 -Si 1.377560e+00 4.054760e+00 4.104440e+00 -4.854130e-01 5.159500e-01 -4.370200e-01 -Si 4.086700e+00 6.769930e+00 4.073840e+00 -8.990920e-02 4.607140e-01 -4.327850e-03 -Si 6.799260e+00 9.499720e+00 4.113760e+00 2.311860e-01 -4.325820e-02 -1.122420e-01 -Si 1.367540e+00 1.348650e+00 6.800570e+00 -5.090700e-01 7.318690e-01 -1.568090e-01 -Si 4.056560e+00 4.030180e+00 6.787470e+00 1.813760e-02 8.103360e-01 -3.367240e-01 -Si 6.776960e+00 6.771880e+00 6.763640e+00 3.424010e-01 9.247150e-02 5.531080e-01 -Si 9.519890e+00 9.521650e+00 6.779700e+00 -1.540590e-01 -1.030080e-01 3.459130e-01 -Si 4.077200e+00 1.327170e+00 9.473750e+00 5.252970e-02 7.979370e-01 1.332230e-02 -Si 6.819830e+00 4.022050e+00 9.482230e+00 -6.530500e-01 7.012190e-01 6.473240e-01 -Si 9.501470e+00 6.781460e+00 9.489140e+00 2.946360e-01 3.349010e-01 3.027290e-01 -Si 1.362900e+00 9.488560e+00 4.072070e+00 2.165720e-01 -5.589180e-03 2.643110e-01 -Si 1.347120e+00 6.803770e+00 6.760460e+00 -6.320970e-02 -4.164910e-01 3.940690e-01 -Si 4.081550e+00 9.468380e+00 6.773220e+00 3.043650e-01 4.307140e-01 3.734660e-01 -Si 1.401990e+00 4.075940e+00 9.563120e+00 -3.873650e-01 -4.046060e-01 -5.952900e-01 -Si 4.076030e+00 6.793960e+00 9.522310e+00 -3.379640e-02 -6.112710e-01 -4.975270e-01 -Si 6.790950e+00 9.507170e+00 9.540700e+00 2.066990e-01 -1.439420e-01 -2.486420e-01 -Si 1.346180e+00 9.512260e+00 9.463860e+00 -1.296520e-01 3.812200e-01 3.640920e-01 -Si 5.388610e+00 1.146790e-02 -2.557300e-02 4.710560e-01 -2.514600e-01 3.756740e-01 -Si 8.132560e+00 2.672910e+00 -3.435860e-02 7.776500e-01 3.120440e-01 3.334370e-01 -Si 8.107910e+00 1.431090e-03 2.730630e+00 1.799920e-01 -1.136810e-01 -4.782560e-01 -Si -2.800170e-02 -1.293830e-02 2.600060e-02 7.036260e-01 6.906640e-02 -3.197200e-01 -Si 2.788450e+00 2.695510e+00 4.302300e-02 -5.873380e-01 1.486160e-01 -3.294010e-01 -Si 5.490830e+00 5.429530e+00 2.036480e-02 -2.734390e-01 1.130780e-01 -2.238560e-01 -Si 8.191010e+00 8.139590e+00 2.287080e-02 -3.782210e-01 3.805160e-01 -4.651000e-01 -Si 2.709730e+00 -1.000520e-02 2.704880e+00 -1.897450e-01 3.122990e-01 5.936930e-01 -Si 5.388800e+00 2.714810e+00 2.709520e+00 6.278890e-01 -3.572970e-02 1.609500e-01 -Si 8.172780e+00 5.440990e+00 2.637210e+00 1.438040e-02 -1.258350e-01 7.126870e-01 -Si 5.485950e+00 -8.546070e-04 5.460050e+00 -1.125940e+00 7.363210e-02 -2.753620e-01 -Si 8.107970e+00 2.740280e+00 5.430390e+00 1.556770e-01 -1.543750e-01 -6.998180e-01 -Si 8.129310e+00 -1.918350e-03 8.141080e+00 8.935840e-02 1.559140e-01 -1.472670e-02 -Si 1.200340e-02 5.447220e+00 -2.077800e-02 -1.880470e-02 -2.257940e-01 2.482380e-01 -Si 2.678510e+00 8.162770e+00 -4.436950e-02 1.727340e-01 -1.230460e-01 8.723860e-01 -Si -4.941370e-03 2.721850e+00 2.737300e+00 3.467710e-01 -2.837840e-01 -1.105860e-01 -Si 2.707820e+00 5.462000e+00 2.745450e+00 -5.067620e-02 -5.342510e-01 -3.853390e-01 -Si 5.433910e+00 8.175510e+00 2.744220e+00 -2.029790e-01 5.656060e-04 -3.952080e-01 -Si 8.063230e-03 2.076090e-03 5.438910e+00 1.040260e-01 -8.559890e-02 -2.614390e-01 -Si 2.703950e+00 2.719620e+00 5.416270e+00 1.452170e-01 -5.837000e-01 5.473380e-01 -Si 5.406800e+00 5.427190e+00 5.418150e+00 7.189600e-02 -2.707430e-01 2.176980e-01 -Si 8.191840e+00 8.140450e+00 5.453560e+00 -4.839400e-01 -8.577350e-02 -4.219430e-01 -Si 2.719170e+00 1.631870e-02 8.116200e+00 9.525660e-02 -7.198500e-01 9.137420e-02 -Si 5.429230e+00 2.744510e+00 8.132420e+00 -2.455330e-01 -7.111860e-01 2.904560e-01 -Si 8.113550e+00 5.442140e+00 8.210520e+00 1.734850e-01 -1.181260e-01 -1.253250e+00 -Si 1.715010e-02 8.130780e+00 2.728650e+00 -3.997810e-01 5.311090e-01 -2.240750e-01 -Si -6.743580e-03 5.417160e+00 5.441120e+00 -2.128300e-01 2.698370e-01 -4.067340e-01 -Si 2.737520e+00 8.106200e+00 5.432080e+00 -2.314590e-01 4.701990e-01 -3.596660e-01 -Si -2.760510e-02 2.738930e+00 8.175920e+00 5.780270e-01 -1.593260e-02 -3.756330e-01 -Si 2.679660e+00 5.403960e+00 8.113030e+00 7.066750e-01 5.346040e-01 6.037810e-01 -Si 5.464480e+00 8.135870e+00 8.163620e+00 -4.296160e-01 4.260210e-02 -1.615100e-01 -Si 2.041020e-03 8.157430e+00 8.134930e+00 -1.874110e-01 -1.798600e-01 -1.853120e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969465e+02 stress="-5.633329e+02 -5.168475e+02 -5.397784e+02 1.981893e+02 1.942110e+02 1.297372e+03" pbc="T T T" -Si 6.768430e+00 1.367820e+00 1.316740e+00 -1.651860e-01 -2.973230e-01 5.537680e-01 -Si 9.544790e+00 4.045050e+00 1.331140e+00 -5.282250e-01 1.848760e-01 -1.930570e-01 -Si 9.493260e+00 1.334300e+00 4.079140e+00 6.835140e-02 3.659220e-01 4.553430e-02 -Si 1.364450e+00 1.354260e+00 1.361640e+00 -2.063310e-01 -1.236940e-02 1.342600e-01 -Si 4.105420e+00 4.100800e+00 1.388510e+00 -3.975790e-01 -3.382080e-02 -9.600010e-02 -Si 6.825850e+00 6.824480e+00 1.376850e+00 -5.712180e-01 -4.881580e-02 -2.428420e-01 -Si 9.486120e+00 9.466590e+00 1.377100e+00 1.578420e-01 7.212590e-01 2.117970e-01 -Si 4.061980e+00 1.355830e+00 4.084190e+00 2.939690e-01 -4.852060e-01 -1.291530e-01 -Si 6.759190e+00 4.122350e+00 4.028870e+00 3.387270e-01 -6.147820e-01 2.967690e-01 -Si 9.503960e+00 6.794530e+00 4.040860e+00 1.875420e-01 -3.506480e-01 2.911630e-01 -Si 6.756320e+00 1.383420e+00 6.788120e+00 7.778740e-01 -2.481000e-01 8.644170e-02 -Si 9.449130e+00 4.108930e+00 6.781230e+00 5.336460e-01 -4.729680e-01 4.176060e-01 -Si 9.522110e+00 1.348170e+00 9.503270e+00 -3.938370e-01 -2.871140e-01 -8.315270e-02 -Si 1.321690e+00 6.791850e+00 1.368870e+00 8.355480e-01 2.088530e-01 -1.895320e-01 -Si 4.029100e+00 9.550440e+00 1.355570e+00 4.342970e-01 -9.209930e-01 -1.652620e-01 -Si 1.373130e+00 4.057990e+00 4.106400e+00 -3.199770e-01 3.821600e-01 -2.737230e-01 -Si 4.088630e+00 6.756380e+00 4.079770e+00 -1.943430e-01 7.595290e-01 -2.121330e-01 -Si 6.808940e+00 9.507840e+00 4.122610e+00 3.481590e-02 -1.760260e-01 -3.381680e-01 -Si 1.359220e+00 1.354850e+00 6.807300e+00 -2.103800e-01 5.196180e-01 -2.584490e-01 -Si 4.059090e+00 4.043140e+00 6.793040e+00 -2.716820e-02 4.347910e-01 -2.822320e-01 -Si 6.776310e+00 6.774650e+00 6.772520e+00 1.728930e-01 2.680760e-01 3.633160e-01 -Si 9.533720e+00 9.530500e+00 6.793440e+00 -4.278560e-01 -1.954060e-01 -8.143640e-02 -Si 4.078720e+00 1.333960e+00 9.472720e+00 4.965660e-02 5.523010e-01 1.764110e-01 -Si 6.818130e+00 4.024330e+00 9.475050e+00 -4.617530e-01 6.457220e-01 6.188500e-01 -Si 9.492470e+00 6.784350e+00 9.494760e+00 4.389560e-01 2.421900e-01 2.026610e-01 -Si 1.362570e+00 9.488470e+00 4.055330e+00 1.730770e-01 -1.546460e-02 4.934750e-01 -Si 1.354570e+00 6.810180e+00 6.764720e+00 -2.891500e-01 -3.225790e-01 3.063800e-01 -Si 4.111060e+00 9.469490e+00 6.776030e+00 -3.939520e-01 5.011540e-01 9.210170e-02 -Si 1.386930e+00 4.080140e+00 9.554700e+00 -1.820270e-02 -4.331300e-01 -4.531690e-01 -Si 4.068690e+00 6.791360e+00 9.505560e+00 6.635650e-02 -4.909210e-01 -1.449540e-02 -Si 6.784850e+00 9.503680e+00 9.542310e+00 2.444500e-01 -5.314660e-02 -3.592730e-01 -Si 1.338950e+00 9.520910e+00 9.461500e+00 3.215960e-02 1.379850e-01 3.494800e-01 -Si 5.393570e+00 -1.547470e-03 -2.050160e-02 3.444740e-01 7.077860e-02 2.474080e-01 -Si 8.149280e+00 2.675590e+00 -4.007050e-02 3.798860e-01 3.876350e-01 4.633530e-01 -Si 8.109990e+00 -3.474870e-03 2.731380e+00 2.921210e-01 -2.198490e-02 -4.483600e-01 -Si -2.622270e-02 -2.220560e-02 1.812410e-02 3.929880e-01 1.189340e-01 -1.441570e-01 -Si 2.783290e+00 2.697240e+00 4.542980e-02 -5.351600e-01 2.529550e-01 -5.193260e-01 -Si 5.484970e+00 5.422700e+00 2.628710e-02 -2.540190e-01 2.268130e-01 -5.524430e-01 -Si 8.174680e+00 8.144340e+00 2.509360e-02 -3.790890e-01 -2.006400e-02 -4.439990e-01 -Si 2.704400e+00 -1.048480e-02 2.711530e+00 -9.126780e-02 4.330570e-01 3.137870e-01 -Si 5.392970e+00 2.712150e+00 2.713770e+00 6.542820e-01 5.521860e-02 -6.144470e-03 -Si 8.161520e+00 5.439630e+00 2.646970e+00 1.720390e-01 -2.054670e-01 6.858340e-01 -Si 5.481910e+00 5.088910e-03 5.446330e+00 -9.936040e-01 -1.066010e-02 -1.385300e-01 -Si 8.122900e+00 2.719570e+00 5.422230e+00 -2.130720e-01 3.326230e-01 -3.190960e-01 -Si 8.133770e+00 2.375600e-03 8.140650e+00 2.139070e-02 1.426900e-01 1.544810e-01 -Si 2.805530e-02 5.441800e+00 -8.469470e-03 -5.130400e-01 -1.225350e-01 1.037230e-01 -Si 2.681850e+00 8.166590e+00 -4.163390e-02 8.087470e-02 -1.512500e-01 6.786480e-01 -Si 2.972410e-03 2.724020e+00 2.739280e+00 1.575020e-01 -4.247110e-01 -1.296050e-01 -Si 2.712180e+00 5.449040e+00 2.748960e+00 -1.199360e-01 -3.367750e-01 -4.537790e-01 -Si 5.430460e+00 8.184550e+00 2.740870e+00 -1.057910e-01 -2.095140e-01 -2.360290e-01 -Si 2.085700e-02 -1.152330e-03 5.437210e+00 -2.776260e-02 2.466620e-03 -2.017270e-01 -Si 2.718570e+00 2.699290e+00 5.414460e+00 -1.130940e-01 -9.630460e-02 6.422790e-01 -Si 5.393360e+00 5.437360e+00 5.425520e+00 4.484230e-01 -4.445960e-01 2.131270e-01 -Si 8.193990e+00 8.137610e+00 5.446390e+00 -4.360150e-01 7.746580e-02 -3.028050e-02 -Si 2.720240e+00 1.350960e-02 8.119390e+00 1.765680e-01 -6.235140e-01 -3.396850e-02 -Si 5.440500e+00 2.724020e+00 8.132090e+00 -4.221360e-01 -2.998450e-01 1.932160e-01 -Si 8.121440e+00 5.439850e+00 8.179120e+00 1.979650e-02 -4.647270e-02 -6.630390e-01 -Si 5.418540e-03 8.148350e+00 2.719920e+00 -2.482300e-01 -6.065200e-02 -6.013050e-02 -Si -1.122620e-02 5.431650e+00 5.444160e+00 -3.631060e-02 1.333880e-01 -3.980080e-01 -Si 2.732420e+00 8.103260e+00 5.422740e+00 2.900610e-02 6.291520e-01 -2.070470e-01 -Si -2.389390e-02 2.738850e+00 8.177340e+00 3.985890e-01 1.449080e-01 -4.324480e-01 -Si 2.677610e+00 5.420890e+00 8.115760e+00 5.911030e-01 2.001010e-01 5.228920e-01 -Si 5.443440e+00 8.146150e+00 8.167190e+00 8.442670e-02 -2.127460e-01 -1.554650e-01 -Si -7.030190e-03 8.168350e+00 8.128630e+00 1.005340e-02 -3.867190e-01 8.690150e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969328e+02 stress="-6.284412e+02 -6.148823e+02 -5.941902e+02 7.106489e+02 -5.460536e+02 7.431912e+01" pbc="T T T" -Si 6.769760e+00 1.362970e+00 1.317650e+00 2.502200e-02 -2.127520e-01 4.734670e-01 -Si 9.529540e+00 4.043450e+00 1.340900e+00 -1.528230e-01 2.856760e-01 -1.231120e-01 -Si 9.491000e+00 1.344860e+00 4.097350e+00 3.600920e-01 -3.527220e-02 -4.551830e-01 -Si 1.361450e+00 1.347440e+00 1.346980e+00 -1.652490e-01 3.384840e-02 3.763250e-01 -Si 4.108020e+00 4.103050e+00 1.385300e+00 -4.362280e-01 -2.819940e-01 -1.739280e-02 -Si 6.816760e+00 6.800500e+00 1.381770e+00 -5.637640e-01 3.375470e-01 -2.765170e-01 -Si 9.477700e+00 9.442630e+00 1.380370e+00 1.668960e-01 1.251060e+00 -8.593260e-02 -Si 4.068620e+00 1.354430e+00 4.074800e+00 1.809600e-01 -4.596600e-01 -9.954740e-02 -Si 6.762380e+00 4.118700e+00 4.035260e+00 2.335150e-01 -6.211920e-01 4.525470e-01 -Si 9.496980e+00 6.786750e+00 4.048370e+00 2.631870e-01 -6.359200e-02 5.037420e-02 -Si 6.756020e+00 1.365310e+00 6.783920e+00 8.441270e-01 -8.785970e-02 -4.542650e-02 -Si 9.460790e+00 4.114670e+00 6.784870e+00 4.867030e-01 -7.401310e-01 6.257270e-02 -Si 9.520700e+00 1.363940e+00 9.508670e+00 -1.914810e-01 -5.448320e-01 -2.297700e-01 -Si 1.332180e+00 6.793610e+00 1.364900e+00 6.963650e-01 2.073680e-01 6.648420e-02 -Si 4.029300e+00 9.550330e+00 1.352510e+00 3.561460e-01 -8.244380e-01 -1.550790e-03 -Si 1.365990e+00 4.064430e+00 4.106040e+00 -9.366800e-02 1.517430e-01 -7.302390e-02 -Si 4.088920e+00 6.749220e+00 4.083900e+00 -2.616440e-01 8.872460e-01 -3.878250e-01 -Si 6.818870e+00 9.514470e+00 4.128560e+00 -2.179080e-01 -2.551430e-01 -5.515770e-01 -Si 1.349120e+00 1.365400e+00 6.811860e+00 1.326080e-01 1.517590e-01 -3.007350e-01 -Si 4.061400e+00 4.059790e+00 6.796250e+00 -5.517710e-02 -9.824760e-03 -1.414160e-01 -Si 6.777130e+00 6.779690e+00 6.784450e+00 -1.789630e-02 3.830800e-01 7.580980e-02 -Si 9.543920e+00 9.537680e+00 6.806490e+00 -6.426610e-01 -2.681990e-01 -4.894910e-01 -Si 4.080650e+00 1.345390e+00 9.473200e+00 6.585330e-03 1.659850e-01 3.368560e-01 -Si 6.812520e+00 4.032080e+00 9.473080e+00 -1.874220e-01 4.798840e-01 4.640590e-01 -Si 9.487160e+00 6.789270e+00 9.502080e+00 4.673540e-01 7.124430e-02 4.431770e-02 -Si 1.363680e+00 9.488260e+00 4.042750e+00 7.131380e-02 1.021960e-02 6.120150e-01 -Si 1.359610e+00 6.813860e+00 6.771580e+00 -4.133700e-01 -1.769470e-01 1.563290e-01 -Si 4.137210e+00 9.474800e+00 6.779620e+00 -1.038200e+00 4.427850e-01 -1.976350e-01 -Si 1.371690e+00 4.080720e+00 9.542420e+00 3.265050e-01 -3.377880e-01 -2.689920e-01 -Si 4.061910e+00 6.784640e+00 9.488700e+00 1.512150e-01 -2.309290e-01 4.881590e-01 -Si 6.780810e+00 9.499760e+00 9.540850e+00 2.216960e-01 6.404980e-02 -4.454380e-01 -Si 1.332010e+00 9.530670e+00 9.462120e+00 2.132090e-01 -1.898530e-01 3.043980e-01 -Si 5.401450e+00 -1.398250e-02 -1.334050e-02 1.738110e-01 3.549820e-01 7.019580e-02 -Si 8.169160e+00 2.681530e+00 -4.184300e-02 -1.548260e-01 3.875950e-01 5.371830e-01 -Si 8.114560e+00 -8.544200e-03 2.728360e+00 3.744020e-01 1.048100e-01 -3.006940e-01 -Si -2.112280e-02 -3.044310e-02 9.028610e-03 6.792650e-03 1.803420e-01 5.780800e-02 -Si 2.773560e+00 2.701120e+00 4.344290e-02 -4.458560e-01 3.143110e-01 -6.165180e-01 -Si 5.476900e+00 5.417800e+00 2.756720e-02 -2.727060e-01 3.069450e-01 -7.388170e-01 -Si 8.155160e+00 8.148950e+00 2.357210e-02 -2.927110e-01 -3.846780e-01 -3.266390e-01 -Si 2.698320e+00 -7.346470e-03 2.720830e+00 5.144940e-02 4.129700e-01 -4.480370e-02 -Si 5.402670e+00 2.709940e+00 2.717980e+00 5.545110e-01 1.261770e-01 -1.568560e-01 -Si 8.151680e+00 5.436540e+00 2.662540e+00 2.533210e-01 -2.555010e-01 5.630200e-01 -Si 5.469500e+00 1.091940e-02 5.431440e+00 -6.289010e-01 -1.244830e-01 3.158660e-02 -Si 8.136080e+00 2.701650e+00 5.411390e+00 -4.638180e-01 7.365910e-01 1.636690e-01 -Si 8.138420e+00 7.844450e-03 8.141530e+00 -2.777020e-02 5.951050e-02 2.921610e-01 -Si 3.979760e-02 5.435330e+00 4.716880e-03 -8.726920e-01 -7.069060e-03 -5.895920e-02 -Si 2.685930e+00 8.169110e+00 -3.318530e-02 3.240390e-02 -1.781700e-01 3.241490e-01 -Si 1.219140e-02 2.722630e+00 2.740140e+00 -9.772970e-02 -4.515060e-01 -1.584800e-01 -Si 2.715540e+00 5.433250e+00 2.748620e+00 -1.504850e-01 -4.745970e-02 -4.442570e-01 -Si 5.426130e+00 8.191800e+00 2.735520e+00 3.545490e-02 -4.036910e-01 -5.206040e-02 -Si 3.338790e-02 -4.347120e-03 5.433820e+00 -1.933080e-01 1.076230e-01 -8.874090e-02 -Si 2.732240e+00 2.678170e+00 5.418050e+00 -3.402620e-01 4.449160e-01 5.692670e-01 -Si 5.383750e+00 5.443810e+00 5.434670e+00 7.758830e-01 -4.869250e-01 1.406950e-01 -Si 8.192430e+00 8.135410e+00 5.438940e+00 -3.304180e-01 2.073360e-01 3.466800e-01 -Si 2.722770e+00 5.477330e-03 8.122320e+00 1.885350e-01 -3.438440e-01 -1.224800e-01 -Si 5.448220e+00 2.701030e+00 8.133380e+00 -4.933700e-01 2.032040e-01 5.429310e-02 -Si 8.129530e+00 5.437180e+00 8.142150e+00 -9.119740e-02 4.156900e-02 9.333450e-02 -Si -8.386680e-03 8.165400e+00 2.710680e+00 -1.582700e-02 -6.427470e-01 1.294640e-01 -Si -1.602140e-02 5.447240e+00 5.443860e+00 1.396380e-01 -6.180950e-02 -2.854290e-01 -Si 2.727560e+00 8.105670e+00 5.411690e+00 2.565530e-01 6.952360e-01 5.316290e-02 -Si -1.681860e-02 2.739960e+00 8.175130e+00 1.366820e-01 2.170650e-01 -3.908070e-01 -Si 2.680560e+00 5.439490e+00 8.122910e+00 3.726080e-01 -1.845610e-01 3.513910e-01 -Si 5.423090e+00 8.154650e+00 8.169430e+00 5.477320e-01 -4.086060e-01 -1.270180e-01 -Si -1.601620e-02 8.176000e+00 8.123080e+00 2.060870e-01 -5.032140e-01 3.613480e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968052e+02 stress="-6.777145e+02 -6.956893e+02 -6.265036e+02 9.639543e+02 -1.176935e+03 -1.112868e+03" pbc="T T T" -Si 6.771330e+00 1.356330e+00 1.322580e+00 2.497170e-01 -7.177430e-02 3.259970e-01 -Si 9.512990e+00 4.044260e+00 1.349650e+00 2.336800e-01 3.210050e-01 2.005230e-02 -Si 9.491750e+00 1.355150e+00 4.111730e+00 5.350420e-01 -3.848750e-01 -8.560240e-01 -Si 1.357070e+00 1.340930e+00 1.335480e+00 -8.270290e-02 9.896780e-02 5.050370e-01 -Si 4.106930e+00 4.102910e+00 1.381880e+00 -3.888340e-01 -4.883270e-01 -8.807730e-03 -Si 6.802890e+00 6.779330e+00 1.384350e+00 -4.656900e-01 5.998590e-01 -2.644900e-01 -Si 9.470710e+00 9.429220e+00 1.382890e+00 1.606340e-01 1.512790e+00 -3.991160e-01 -Si 4.076790e+00 1.349200e+00 4.064590e+00 2.576840e-02 -2.730420e-01 -3.720230e-02 -Si 6.767560e+00 4.109790e+00 4.045470e+00 1.095840e-01 -5.240660e-01 5.229760e-01 -Si 9.492200e+00 6.778420e+00 4.056340e+00 2.661580e-01 2.327980e-01 -1.422920e-01 -Si 6.762840e+00 1.346470e+00 6.779350e+00 7.204430e-01 1.110550e-01 -1.506580e-01 -Si 9.476570e+00 4.114180e+00 6.789020e+00 3.467480e-01 -8.364580e-01 -3.307240e-01 -Si 9.517670e+00 1.375120e+00 9.512140e+00 5.235360e-02 -6.531970e-01 -3.249360e-01 -Si 1.348540e+00 6.797090e+00 1.361480e+00 3.867120e-01 1.317840e-01 2.811880e-01 -Si 4.032520e+00 9.543260e+00 1.349440e+00 2.400710e-01 -5.746100e-01 1.723260e-01 -Si 1.358050e+00 4.072150e+00 4.105030e+00 1.390900e-01 -1.135490e-01 1.027530e-01 -Si 4.087010e+00 6.749550e+00 4.084770e+00 -2.647980e-01 8.238050e-01 -4.766080e-01 -Si 6.826950e+00 9.518960e+00 4.129820e+00 -4.506090e-01 -2.814760e-01 -6.963080e-01 -Si 1.340130e+00 1.377220e+00 6.813880e+00 4.395720e-01 -2.566150e-01 -2.780510e-01 -Si 4.063250e+00 4.076380e+00 6.798270e+00 -6.137940e-02 -4.056470e-01 3.407350e-02 -Si 6.777830e+00 6.787930e+00 6.797020e+00 -1.596440e-01 3.917860e-01 -2.368190e-01 -Si 9.548670e+00 9.542580e+00 6.815440e+00 -7.470620e-01 -3.038760e-01 -7.613370e-01 -Si 4.082610e+00 1.358230e+00 9.476530e+00 -6.107240e-02 -2.486800e-01 4.343060e-01 -Si 6.805310e+00 4.043900e+00 9.475050e+00 9.292710e-02 2.461250e-01 2.334890e-01 -Si 9.485770e+00 6.794780e+00 9.509770e+00 3.759220e-01 -1.385310e-01 -1.264370e-01 -Si 1.365390e+00 9.488160e+00 4.035340e+00 -5.261100e-02 5.622410e-02 6.124150e-01 -Si 1.361190e+00 6.816030e+00 6.779750e+00 -4.072690e-01 -1.289430e-02 -1.865410e-02 -Si 4.154600e+00 9.483840e+00 6.781570e+00 -1.475440e+00 2.801550e-01 -4.072510e-01 -Si 1.359170e+00 4.078470e+00 9.527840e+00 5.519620e-01 -1.372280e-01 -6.622600e-02 -Si 4.056400e+00 6.775990e+00 9.475950e+00 2.003690e-01 1.020840e-01 8.810580e-01 -Si 6.778640e+00 9.496380e+00 9.535610e+00 1.567420e-01 1.724200e-01 -4.635770e-01 -Si 1.326880e+00 9.538820e+00 9.465340e+00 3.723880e-01 -5.095100e-01 2.408030e-01 -Si 5.410830e+00 -2.343960e-02 -5.576770e-03 -5.924560e-03 5.408260e-01 -1.072060e-01 -Si 8.187700e+00 2.690750e+00 -3.905460e-02 -6.912510e-01 3.075210e-01 5.369090e-01 -Si 8.122300e+00 -1.271010e-02 2.722810e+00 3.949620e-01 2.357660e-01 -8.211020e-02 -Si -1.593160e-02 -3.712510e-02 4.095090e-04 -3.338280e-01 2.509100e-01 2.316270e-01 -Si 2.760030e+00 2.707640e+00 3.625250e-02 -3.265920e-01 2.911480e-01 -5.863910e-01 -Si 5.466470e+00 5.415490e+00 2.263840e-02 -3.001810e-01 3.203140e-01 -7.354800e-01 -Si 8.133180e+00 8.150350e+00 1.928080e-02 -1.231440e-01 -6.131570e-01 -1.595140e-01 -Si 2.692690e+00 -7.624400e-04 2.729740e+00 2.002920e-01 2.524750e-01 -3.993040e-01 -Si 5.417050e+00 2.708790e+00 2.720880e+00 3.520790e-01 1.527760e-01 -2.573020e-01 -Si 8.143950e+00 5.431280e+00 2.682890e+00 2.427260e-01 -2.554160e-01 3.605100e-01 -Si 5.451790e+00 1.567000e-02 5.416820e+00 -1.315460e-01 -2.527520e-01 1.901790e-01 -Si 8.145410e+00 2.689920e+00 5.401940e+00 -5.339790e-01 9.522030e-01 6.055630e-01 -Si 8.142860e+00 1.378460e-02 8.144850e+00 -4.700210e-02 -7.861430e-02 3.422850e-01 -Si 4.420590e-02 5.428800e+00 1.740490e-02 -1.008450e+00 1.082640e-01 -2.104460e-01 -Si 2.690310e+00 8.170110e+00 -2.198850e-02 2.580170e-02 -1.940530e-01 -8.005980e-02 -Si 2.057970e-02 2.717450e+00 2.739640e+00 -3.408950e-01 -3.550870e-01 -1.818430e-01 -Si 2.717640e+00 5.417060e+00 2.744540e+00 -1.384590e-01 2.635610e-01 -3.512720e-01 -Si 5.422110e+00 8.195620e+00 2.729700e+00 1.725250e-01 -5.376090e-01 1.080820e-01 -Si 4.425930e-02 -6.631660e-03 5.429680e+00 -3.577860e-01 1.934450e-01 4.587560e-02 -Si 2.743050e+00 2.660810e+00 5.426420e+00 -4.847740e-01 9.039650e-01 3.533330e-01 -Si 5.380690e+00 5.446170e+00 5.444990e+00 9.584520e-01 -4.037910e-01 1.021480e-02 -Si 8.188050e+00 8.134960e+00 5.434380e+00 -2.094600e-01 2.847380e-01 5.945960e-01 -Si 2.726880e+00 -5.435870e-03 8.124240e+00 1.285370e-01 3.639810e-02 -1.456600e-01 -Si 5.451790e+00 2.679750e+00 8.135140e+00 -4.469290e-01 6.650430e-01 -8.311060e-02 -Si 8.136880e+00 5.434860e+00 8.105980e+00 -1.384180e-01 1.255150e-01 8.460790e-01 -Si -2.230510e-02 8.177050e+00 2.702540e+00 2.478990e-01 -1.058990e+00 2.949510e-01 -Si -1.964070e-02 5.462270e+00 5.441150e+00 2.832000e-01 -2.825560e-01 -1.212650e-01 -Si 2.724820e+00 8.113950e+00 5.401120e+00 3.808330e-01 6.441190e-01 3.424340e-01 -Si -8.561080e-03 2.742840e+00 8.169610e+00 -1.141060e-01 1.711820e-01 -2.712710e-01 -Si 2.686690e+00 5.456540e+00 8.133050e+00 1.165040e-01 -5.321370e-01 1.250230e-01 -Si 5.407320e+00 8.159720e+00 8.170590e+00 8.382950e-01 -4.929790e-01 -9.692610e-02 -Si -2.326840e-02 8.179420e+00 8.120580e+00 3.518520e-01 -5.095260e-01 5.605430e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967079e+02 stress="-6.156924e+02 -6.489066e+02 -5.750585e+02 8.819815e+02 -1.498285e+03 -1.924052e+03" pbc="T T T" -Si 6.775010e+00 1.349090e+00 1.330290e+00 4.402230e-01 8.994510e-02 1.514850e-01 -Si 9.498380e+00 4.047760e+00 1.358580e+00 5.381080e-01 2.812790e-01 1.746830e-01 -Si 9.496980e+00 1.362240e+00 4.118900e+00 5.508100e-01 -5.956080e-01 -1.056660e+00 -Si 1.351980e+00 1.335280e+00 1.328220e+00 8.801310e-03 1.820540e-01 5.015960e-01 -Si 4.102550e+00 4.098650e+00 1.378340e+00 -2.785710e-01 -5.896940e-01 -6.580700e-02 -Si 6.785070e+00 6.763180e+00 1.384690e+00 -2.909450e-01 6.877490e-01 -2.061580e-01 -Si 9.465090e+00 9.428550e+00 1.382040e+00 1.418110e-01 1.434030e+00 -6.311850e-01 -Si 4.085180e+00 1.341710e+00 4.054070e+00 -1.370940e-01 3.053410e-02 5.348910e-02 -Si 6.773690e+00 4.096440e+00 4.060100e+00 -7.663570e-03 -3.461380e-01 4.856130e-01 -Si 9.489660e+00 6.772040e+00 4.063170e+00 1.999090e-01 4.596750e-01 -2.271410e-01 -Si 6.775730e+00 1.328590e+00 6.773540e+00 4.448020e-01 3.253560e-01 -1.765800e-01 -Si 9.495260e+00 4.106650e+00 6.790400e+00 1.269360e-01 -7.222620e-01 -6.269330e-01 -Si 9.515060e+00 1.380820e+00 9.512880e+00 2.492160e-01 -5.979870e-01 -3.361150e-01 -Si 1.368140e+00 6.801660e+00 1.360390e+00 -2.562160e-02 -5.374080e-03 3.849130e-01 -Si 4.037800e+00 9.531310e+00 1.347820e+00 1.258900e-01 -2.450260e-01 3.026080e-01 -Si 1.351270e+00 4.078910e+00 4.104850e+00 3.236410e-01 -3.454880e-01 1.964010e-01 -Si 4.082870e+00 6.756840e+00 4.081630e+00 -1.927210e-01 5.954030e-01 -4.401070e-01 -Si 6.831220e+00 9.521060e+00 4.125180e+00 -5.908680e-01 -2.684210e-01 -7.312510e-01 -Si 1.334850e+00 1.386900e+00 6.813550e+00 6.461850e-01 -5.889220e-01 -2.042730e-01 -Si 4.064590e+00 4.089600e+00 6.800560e+00 -4.263690e-02 -6.640490e-01 1.830930e-01 -Si 6.777230e+00 6.799460e+00 6.807600e+00 -2.062140e-01 2.817940e-01 -4.836510e-01 -Si 9.547110e+00 9.544900e+00 6.818000e+00 -7.100500e-01 -2.964570e-01 -8.202160e-01 -Si 4.084050e+00 1.368990e+00 9.483510e+00 -1.312540e-01 -5.750460e-01 4.257840e-01 -Si 6.798850e+00 4.057820e+00 9.479020e+00 3.031690e-01 3.988300e-04 -8.230420e-03 -Si 9.487550e+00 6.799110e+00 9.516400e+00 1.960380e-01 -3.302650e-01 -2.615550e-01 -Si 1.366660e+00 9.488550e+00 4.033120e+00 -1.614550e-01 1.017380e-01 5.130660e-01 -Si 1.359370e+00 6.818080e+00 6.787790e+00 -2.785580e-01 1.265130e-01 -1.756360e-01 -Si 4.159540e+00 9.495250e+00 6.780130e+00 -1.601860e+00 6.743730e-02 -4.707270e-01 -Si 1.351260e+00 4.075080e+00 9.512690e+00 5.953610e-01 1.177910e-01 1.308260e-01 -Si 4.052580e+00 6.768210e+00 9.470610e+00 2.089790e-01 4.241680e-01 1.062900e+00 -Si 6.777800e+00 9.494460e+00 9.526460e+00 7.237800e-02 2.382450e-01 -3.847340e-01 -Si 1.324910e+00 9.542660e+00 9.470630e+00 4.732780e-01 -7.263510e-01 1.708260e-01 -Si 5.420170e+00 -2.834460e-02 1.302080e-03 -1.555030e-01 5.972640e-01 -2.347100e-01 -Si 8.200420e+00 2.702570e+00 -3.171400e-02 -1.086860e+00 1.637070e-01 4.540180e-01 -Si 8.133370e+00 -1.487580e-02 2.716560e+00 3.335430e-01 3.321220e-01 1.438240e-01 -Si -1.349940e-02 -4.165090e-02 -6.275850e-03 -5.244150e-01 3.228050e-01 3.281960e-01 -Si 2.743700e+00 2.716580e+00 2.411730e-02 -1.862310e-01 1.641930e-01 -4.291550e-01 -Si 5.453490e+00 5.415870e+00 1.152440e-02 -2.999990e-01 2.508130e-01 -5.489140e-01 -Si 8.110190e+00 8.146620e+00 1.361710e-02 1.046730e-01 -6.489570e-01 4.794220e-03 -Si 2.688750e+00 7.920280e-03 2.735280e+00 3.169480e-01 -4.809740e-03 -6.683990e-01 -Si 5.434420e+00 2.708920e+00 2.721620e+00 9.271490e-02 1.239240e-01 -2.876790e-01 -Si 8.138250e+00 5.423880e+00 2.706310e+00 1.524800e-01 -1.894780e-01 1.097900e-01 -Si 5.432940e+00 1.826030e-02 5.403800e+00 3.632220e-01 -3.657630e-01 3.032560e-01 -Si 8.150290e+00 2.686190e+00 5.397560e+00 -4.180350e-01 9.196250e-01 8.782050e-01 -Si 8.146910e+00 1.903710e-02 8.151030e+00 -3.476400e-02 -2.338990e-01 2.728790e-01 -Si 4.013210e-02 5.423190e+00 2.831230e-02 -8.950260e-01 2.112980e-01 -3.246060e-01 -Si 2.694930e+00 8.169460e+00 -1.142470e-02 4.517480e-02 -1.905480e-01 -4.084960e-01 -Si 2.610250e-02 2.709290e+00 2.737600e+00 -4.974320e-01 -1.606060e-01 -1.845190e-01 -Si 2.718570e+00 5.403100e+00 2.737480e+00 -9.137820e-02 5.163100e-01 -1.908220e-01 -Si 5.419520e+00 8.194890e+00 2.724770e+00 2.581380e-01 -5.843430e-01 2.061060e-01 -Si 5.208460e-02 -7.288550e-03 5.425920e+00 -4.851260e-01 2.326050e-01 1.649410e-01 -Si 2.749780e+00 2.651080e+00 5.437770e+00 -5.214010e-01 1.173420e+00 5.453060e-02 -Si 5.385710e+00 5.445120e+00 5.455370e+00 9.313230e-01 -2.315340e-01 -1.547840e-01 -Si 8.181850e+00 8.136910e+00 5.434780e+00 -1.154630e-01 3.059240e-01 6.364650e-01 -Si 2.732040e+00 -1.604200e-02 8.124970e+00 1.315470e-02 4.091550e-01 -9.264250e-02 -Si 5.451590e+00 2.664060e+00 8.136220e+00 -2.990470e-01 9.698730e-01 -1.775750e-01 -Si 8.143090e+00 5.433600e+00 8.076940e+00 -1.203620e-01 1.796980e-01 1.410380e+00 -Si -3.411740e-02 8.179810e+00 2.696890e+00 4.794160e-01 -1.198430e+00 3.888990e-01 -Si -2.086500e-02 5.474900e+00 5.437390e+00 3.747350e-01 -4.805020e-01 3.577270e-02 -Si 2.725240e+00 8.127690e+00 5.393450e+00 3.587930e-01 4.716490e-01 5.701240e-01 -Si -1.216800e-03 2.747120e+00 8.161780e+00 -2.728330e-01 1.484720e-02 -1.175700e-01 -Si 2.693840e+00 5.469110e+00 8.144250e+00 -1.107190e-01 -7.598180e-01 -1.102410e-01 -Si 5.398570e+00 8.160660e+00 8.170890e+00 8.875530e-01 -4.440910e-01 -8.987740e-02 -Si -2.755960e-02 8.178530e+00 8.122800e+00 4.127070e-01 -4.134770e-01 6.274880e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967542e+02 stress="-4.159726e+02 -4.569579e+02 -4.200125e+02 5.053270e+02 -1.382205e+03 -2.067956e+03" pbc="T T T" -Si 6.782410e+00 1.342600e+00 1.339300e+00 5.305930e-01 2.295430e-01 -7.629810e-03 -Si 9.488290e+00 4.053650e+00 1.368980e+00 6.888810e-01 1.824820e-01 2.757980e-01 -Si 9.506830e+00 1.364350e+00 4.117180e+00 4.098880e-01 -6.187330e-01 -1.006380e+00 -Si 1.346950e+00 1.331200e+00 1.325180e+00 7.713070e-02 2.717390e-01 3.850570e-01 -Si 4.095790e+00 4.089430e+00 1.374210e+00 -1.426390e-01 -5.493430e-01 -1.589180e-01 -Si 6.764790e+00 6.752810e+00 1.383280e+00 -6.417050e-02 5.930300e-01 -1.130570e-01 -Si 9.460680e+00 9.439980e+00 1.375880e+00 1.187880e-01 1.030780e+00 -7.044940e-01 -Si 4.092410e+00 1.334500e+00 4.044020e+00 -2.751690e-01 3.698310e-01 1.602300e-01 -Si 6.779770e+00 4.080140e+00 4.078820e+00 -9.594800e-02 -1.228630e-01 3.445900e-01 -Si 9.488800e+00 6.769520e+00 4.068130e+00 8.581660e-02 5.598300e-01 -1.833640e-01 -Si 6.792380e+00 1.313490e+00 6.766280e+00 8.610690e-02 5.175270e-01 -1.003590e-01 -Si 9.515020e+00 4.093060e+00 6.786550e+00 -1.348120e-01 -4.125850e-01 -7.140660e-01 -Si 9.514510e+00 1.381480e+00 9.510800e+00 3.253680e-01 -4.046340e-01 -2.532890e-01 -Si 1.387510e+00 6.806160e+00 1.362490e+00 -4.467810e-01 -1.777550e-01 3.415850e-01 -Si 4.044200e+00 9.517250e+00 1.348730e+00 4.745780e-02 8.012920e-02 3.432220e-01 -Si 1.347200e+00 4.082780e+00 4.106260e+00 4.194860e-01 -4.863320e-01 1.730940e-01 -Si 4.077130e+00 6.769160e+00 4.074810e+00 -5.422200e-02 2.630340e-01 -2.694750e-01 -Si 6.830520e+00 9.520860e+00 4.114350e+00 -5.947290e-01 -2.340850e-01 -6.413920e-01 -Si 1.335010e+00 1.391630e+00 6.811480e+00 7.164310e-01 -7.620080e-01 -1.070390e-01 -Si 4.065580e+00 4.097230e+00 6.804370e+00 6.362320e-04 -7.428130e-01 2.513000e-01 -Si 6.774930e+00 6.813330e+00 6.814120e+00 -1.416860e-01 7.132750e-02 -5.946820e-01 -Si 9.539560e+00 9.544710e+00 6.813690e+00 -5.311370e-01 -2.536980e-01 -6.510290e-01 -Si 4.084380e+00 1.374940e+00 9.494060e+00 -1.803840e-01 -7.259700e-01 2.978820e-01 -Si 6.794900e+00 4.071780e+00 9.482950e+00 3.898800e-01 -2.077690e-01 -2.028860e-01 -Si 9.491000e+00 6.800650e+00 9.520830e+00 -1.588270e-02 -4.478380e-01 -3.240970e-01 -Si 1.366580e+00 9.489790e+00 4.035260e+00 -2.272810e-01 1.311010e-01 3.493310e-01 -Si 1.355200e+00 6.821160e+00 6.794350e+00 -6.748390e-02 2.006680e-01 -2.791110e-01 -Si 4.150960e+00 9.507240e+00 6.774770e+00 -1.393790e+00 -1.376210e-01 -3.662280e-01 -Si 1.348320e+00 4.072690e+00 9.498650e+00 4.495800e-01 3.590330e-01 2.992570e-01 -Si 4.050540e+00 6.764010e+00 9.474220e+00 1.843070e-01 6.512130e-01 9.831250e-01 -Si 6.777590e+00 9.494530e+00 9.514070e+00 -1.030260e-02 2.419770e-01 -2.073720e-01 -Si 1.326940e+00 9.540380e+00 9.477380e+00 4.921230e-01 -7.707210e-01 1.045420e-01 -Si 5.428230e+00 -2.821160e-02 6.227670e-03 -2.411030e-01 5.258560e-01 -2.753540e-01 -Si 8.203980e+00 2.715760e+00 -2.052950e-02 -1.228760e+00 -1.106750e-02 2.937780e-01 -Si 8.147240e+00 -1.423920e-02 2.711500e+00 1.896160e-01 3.584140e-01 3.127400e-01 -Si -1.542280e-02 -4.341460e-02 -1.021700e-02 -5.090260e-01 3.797600e-01 3.213440e-01 -Si 2.725780e+00 2.726870e+00 8.362810e-03 -3.544470e-02 -5.262680e-02 -1.791070e-01 -Si 5.437980e+00 5.418350e+00 -4.209060e-03 -2.430770e-01 1.081150e-01 -2.294820e-01 -Si 8.088110e+00 8.137460e+00 7.960430e-03 3.517910e-01 -4.922930e-01 1.217710e-01 -Si 2.687490e+00 1.654510e-02 2.735190e+00 3.720660e-01 -2.851150e-01 -7.895900e-01 -Si 5.452580e+00 2.710070e+00 2.719930e+00 -1.681180e-01 4.551500e-02 -2.461550e-01 -Si 8.133830e+00 5.414890e+00 2.730660e+00 1.735960e-02 -5.635650e-02 -1.497690e-01 -Si 5.417120e+00 1.774690e-02 5.393330e+00 7.361940e-01 -4.259310e-01 3.573570e-01 -Si 8.151680e+00 2.690180e+00 5.400540e+00 -1.616490e-01 6.400290e-01 9.003380e-01 -Si 8.150680e+00 2.230210e-02 8.159470e+00 -1.231220e-03 -3.595500e-01 9.010690e-02 -Si 2.851890e-02 5.419380e+00 3.647130e-02 -5.760310e-01 2.899340e-01 -3.835160e-01 -Si 2.699940e+00 8.167180e+00 -4.241300e-03 6.781530e-02 -1.636060e-01 -5.592150e-01 -Si 2.745100e-02 2.699790e+00 2.733990e+00 -5.178700e-01 8.101450e-02 -1.543390e-01 -Si 2.718730e+00 5.393490e+00 2.728810e+00 -2.516050e-02 6.466230e-01 2.989810e-03 -Si 5.419100e+00 8.189210e+00 2.721540e+00 2.625470e-01 -5.370550e-01 2.235810e-01 -Si 5.578940e-02 -5.988150e-03 5.423550e+00 -5.480310e-01 2.153910e-01 2.361730e-01 -Si 2.752100e+00 2.651260e+00 5.449580e+00 -4.528620e-01 1.199050e+00 -2.513540e-01 -Si 5.398580e+00 5.442110e+00 5.464420e+00 6.796430e-01 -2.404140e-02 -3.197260e-01 -Si 8.174620e+00 8.141450e+00 5.440490e+00 -7.314890e-02 2.794260e-01 4.570880e-01 -Si 2.737300e+00 -2.321330e-02 8.124950e+00 -1.287830e-01 6.716330e-01 2.491840e-02 -Si 5.448870e+00 2.656550e+00 8.135830e+00 -9.042920e-02 1.049440e+00 -1.993060e-01 -Si 8.148290e+00 5.433850e+00 8.059780e+00 -5.531790e-02 1.848670e-01 1.650370e+00 -Si -4.187740e-02 8.172500e+00 2.694500e+00 6.202220e-01 -1.023210e+00 3.815250e-01 -Si -1.891460e-02 5.483450e+00 5.433900e+00 4.049140e-01 -6.065280e-01 1.397880e-01 -Si 2.728650e+00 8.145400e+00 5.390580e+00 1.918000e-01 2.009590e-01 6.651610e-01 -Si 3.880350e-03 2.751480e+00 8.152940e+00 -2.984380e-01 -2.077210e-01 2.180760e-02 -Si 2.700090e+00 5.475270e+00 8.154530e+00 -2.582050e-01 -8.098990e-01 -3.080520e-01 -Si 5.397280e+00 8.157860e+00 8.170400e+00 6.976690e-01 -2.734590e-01 -1.213230e-01 -Si -2.837700e-02 8.174150e+00 8.130300e+00 3.749910e-01 -2.460570e-01 5.413030e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969032e+02 stress="-1.998514e+02 -2.398726e+02 -2.416277e+02 -2.970571e+01 -8.500382e+02 -1.436822e+03" pbc="T T T" -Si 6.794260e+00 1.338050e+00 1.348290e+00 4.768650e-01 3.136780e-01 -1.209090e-01 -Si 9.483980e+00 4.061080e+00 1.381670e+00 6.546640e-01 5.706630e-02 2.754930e-01 -Si 9.520110e+00 1.361270e+00 4.106980e+00 1.518500e-01 -4.558150e-01 -7.159590e-01 -Si 1.342550e+00 1.329440e+00 1.325400e+00 1.036060e-01 3.456090e-01 2.011500e-01 -Si 4.087800e+00 4.075590e+00 1.368720e+00 -1.946330e-02 -3.723500e-01 -2.441970e-01 -Si 6.743980e+00 6.747430e+00 1.380910e+00 1.830650e-01 3.534810e-01 -8.261220e-03 -Si 9.457300e+00 9.460090e+00 1.363810e+00 1.052700e-01 4.024410e-01 -5.836900e-01 -Si 4.097310e+00 1.330430e+00 4.035350e+00 -3.654070e-01 6.490500e-01 2.666520e-01 -Si 6.785060e+00 4.062790e+00 4.100450e+00 -1.423700e-01 1.067050e-01 1.261420e-01 -Si 9.488670e+00 6.771710e+00 4.071600e+00 -4.126910e-02 5.133150e-01 -3.725180e-02 -Si 6.809770e+00 1.302800e+00 6.758230e+00 -2.755720e-01 6.483680e-01 6.724750e-02 -Si 9.533620e+00 4.076010e+00 6.776750e+00 -3.883660e-01 2.468580e-02 -5.490280e-01 -Si 9.516630e+00 1.378720e+00 9.506600e+00 2.481650e-01 -1.299710e-01 -9.334630e-02 -Si 1.403110e+00 6.809140e+00 1.367440e+00 -7.839330e-01 -3.485180e-01 1.629500e-01 -Si 4.051040e+00 9.503830e+00 1.352510e+00 2.214520e-02 3.280410e-01 2.709490e-01 -Si 1.346670e+00 4.082550e+00 4.109090e+00 4.111820e-01 -5.016630e-01 3.381550e-02 -Si 4.070950e+00 6.783730e+00 4.065750e+00 1.198010e-01 -9.538980e-02 7.415670e-03 -Si 6.824810e+00 9.518660e+00 4.098090e+00 -4.582880e-01 -1.923430e-01 -4.404500e-01 -Si 1.341230e+00 1.389960e+00 6.808480e+00 6.429520e-01 -7.387630e-01 -1.924880e-02 -Si 4.066590e+00 4.098620e+00 6.810260e+00 6.176580e-02 -6.429700e-01 2.072910e-01 -Si 6.771490e+00 6.827770e+00 6.815650e+00 1.808880e-02 -1.978360e-01 -5.479350e-01 -Si 9.527520e+00 9.542340e+00 6.803910e+00 -2.437760e-01 -1.930410e-01 -3.043940e-01 -Si 4.083190e+00 1.374810e+00 9.507110e+00 -1.880350e-01 -6.657050e-01 7.009580e-02 -Si 6.794200e+00 4.084000e+00 9.485200e+00 3.371360e-01 -3.455870e-01 -3.100170e-01 -Si 9.494320e+00 6.798430e+00 9.522550e+00 -1.988000e-01 -4.546500e-01 -2.968610e-01 -Si 1.364580e+00 9.492150e+00 4.040390e+00 -2.362960e-01 1.384560e-01 1.613320e-01 -Si 1.350480e+00 6.825910e+00 6.798560e+00 1.651640e-01 1.859480e-01 -3.088260e-01 -Si 4.130620e+00 9.518100e+00 6.766360e+00 -9.056270e-01 -2.908180e-01 -1.209540e-01 -Si 1.349150e+00 4.073330e+00 9.487130e+00 1.653250e-01 5.187790e-01 4.191570e-01 -Si 4.050060e+00 6.765290e+00 9.486090e+00 1.377730e-01 7.204790e-01 6.525120e-01 -Si 6.777300e+00 9.496640e+00 9.499960e+00 -7.414190e-02 1.845340e-01 3.895150e-02 -Si 1.333140e+00 9.531630e+00 9.485040e+00 4.220930e-01 -6.179180e-01 4.846590e-02 -Si 5.434270e+00 -2.363260e-02 8.858240e-03 -2.459410e-01 3.562300e-01 -2.191320e-01 -Si 8.197200e+00 2.728870e+00 -6.862200e-03 -1.068170e+00 -1.770280e-01 7.732680e-02 -Si 8.162700e+00 -1.058930e-02 2.709050e+00 -1.316450e-02 2.943630e-01 3.770420e-01 -Si -2.157590e-02 -4.194320e-02 -1.146840e-02 -2.960980e-01 3.993700e-01 2.170340e-01 -Si 2.707560e+00 2.736680e+00 -8.904920e-03 1.128510e-01 -3.105470e-01 1.057850e-01 -Si 5.420420e+00 5.421730e+00 -2.187230e-02 -1.175600e-01 -7.379270e-02 1.475230e-01 -Si 8.069030e+00 8.124160e+00 3.297290e-03 5.721690e-01 -1.984640e-01 1.664220e-01 -Si 2.689380e+00 2.276360e-02 2.728440e+00 3.513120e-01 -5.062380e-01 -7.328090e-01 -Si 5.469340e+00 2.711590e+00 2.716180e+00 -3.805900e-01 -5.895540e-02 -1.490950e-01 -Si 8.129560e+00 5.405460e+00 2.753750e+00 -1.171750e-01 1.243430e-01 -3.787740e-01 -Si 5.407490e+00 1.363550e-02 5.385900e+00 9.148190e-01 -4.024870e-01 3.534260e-01 -Si 8.151730e+00 2.699540e+00 5.411070e+00 1.547850e-01 1.809980e-01 6.610390e-01 -Si 8.154450e+00 2.252880e-02 8.168630e+00 3.339810e-02 -4.159230e-01 -1.604630e-01 -Si 1.203740e-02 5.418040e+00 4.138100e-02 -1.468330e-01 3.309880e-01 -3.802390e-01 -Si 2.705520e+00 8.163520e+00 -1.700350e-03 7.318360e-02 -1.152470e-01 -4.874200e-01 -Si 2.445770e-02 2.690970e+00 2.729080e+00 -3.909380e-01 3.090080e-01 -8.563640e-02 -Si 2.718680e+00 5.389310e+00 2.720150e+00 4.252860e-02 6.265010e-01 1.872680e-01 -Si 5.420870e+00 8.178980e+00 2.720190e+00 1.829710e-01 -4.067540e-01 1.650510e-01 -Si 5.484380e-02 -2.874930e-03 5.423160e+00 -5.321700e-01 1.463070e-01 2.420640e-01 -Si 2.750590e+00 2.661560e+00 5.459280e+00 -3.022860e-01 9.835770e-01 -4.915430e-01 -Si 5.417150e+00 5.438880e+00 5.470750e+00 2.480540e-01 1.619310e-01 -4.439630e-01 -Si 8.166720e+00 8.148380e+00 5.450000e+00 -8.069240e-02 2.198350e-01 1.072570e-01 -Si 2.741460e+00 -2.474820e-02 8.125160e+00 -2.632480e-01 7.503640e-01 1.749780e-01 -Si 5.445380e+00 2.657880e+00 8.133780e+00 1.237980e-01 8.941530e-01 -1.385930e-01 -Si 8.153040e+00 5.435650e+00 8.056530e+00 2.571490e-02 1.342860e-01 1.522110e+00 -Si -4.440260e-02 8.156600e+00 2.695310e+00 6.324580e-01 -5.769930e-01 2.722560e-01 -Si -1.353140e-02 5.486870e+00 5.431550e+00 3.721960e-01 -6.282870e-01 1.677390e-01 -Si 2.733630e+00 8.164810e+00 5.393300e+00 -7.167590e-02 -1.188550e-01 5.976190e-01 -Si 6.505350e-03 2.754050e+00 8.144250e+00 -1.976850e-01 -4.277450e-01 1.137620e-01 -Si 2.704200e+00 5.474620e+00 8.162210e+00 -3.009920e-01 -6.673550e-01 -4.312870e-01 -Si 5.401850e+00 8.152780e+00 8.168840e+00 3.305680e-01 -2.199620e-02 -1.861590e-01 -Si -2.603720e-02 8.167660e+00 8.142350e+00 2.488480e-01 -5.288990e-02 3.211190e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969973e+02 stress="-1.456982e+02 -1.648516e+02 -2.005321e+02 -5.420779e+02 -8.829662e+01 -2.042722e+02" pbc="T T T" -Si 6.810100e+00 1.336140e+00 1.356280e+00 2.737610e-01 3.283070e-01 -1.786280e-01 -Si 9.485170e+00 4.069000e+00 1.396640e+00 4.538130e-01 -5.876530e-02 1.573600e-01 -Si 9.534660e+00 1.354380e+00 4.090760e+00 -1.583490e-01 -1.589030e-01 -2.577370e-01 -Si 1.339010e+00 1.330620e+00 1.327350e+00 8.959000e-02 3.755210e-01 6.729510e-03 -Si 4.079610e+00 4.058610e+00 1.361170e+00 6.335810e-02 -1.066020e-01 -2.769760e-01 -Si 6.724730e+00 6.745040e+00 1.378460e+00 4.160470e-01 4.615140e-02 7.775910e-02 -Si 9.454840e+00 9.483610e+00 1.346860e+00 1.176660e-01 -2.926330e-01 -2.891690e-01 -Si 4.099110e+00 1.331830e+00 4.028950e+00 -3.946420e-01 7.820100e-01 3.530590e-01 -Si 6.789160e+00 4.046340e+00 4.123130e+00 -1.467920e-01 3.039160e-01 -1.316040e-01 -Si 9.488200e+00 6.778210e+00 4.074780e+00 -1.428050e-01 3.413700e-01 1.473690e-01 -Si 6.824850e+00 1.297600e+00 6.750800e+00 -5.644230e-01 6.881320e-01 2.863500e-01 -Si 9.548930e+00 4.059200e+00 6.762390e+00 -5.823890e-01 4.825780e-01 -1.692530e-01 -Si 9.520790e+00 1.374860e+00 9.501630e+00 3.841620e-02 1.527350e-01 1.021420e-01 -Si 1.412080e+00 6.809150e+00 1.373730e+00 -9.675030e-01 -4.741770e-01 -9.395840e-02 -Si 4.058100e+00 9.493130e+00 1.358540e+00 4.580520e-02 4.539280e-01 9.703480e-02 -Si 1.349600e+00 4.078110e+00 4.112140e+00 3.123800e-01 -3.873610e-01 -1.819610e-01 -Si 4.065790e+00 6.797510e+00 4.056780e+00 2.790080e-01 -4.026560e-01 3.274360e-01 -Si 6.815240e+00 9.514810e+00 4.078100e+00 -2.164380e-01 -1.470560e-01 -1.684060e-01 -Si 1.352880e+00 1.382070e+00 6.805300e+00 4.445500e-01 -5.300590e-01 2.931680e-02 -Si 4.068130e+00 4.094590e+00 6.817850e+00 1.273390e-01 -4.000440e-01 5.384650e-02 -Si 6.768240e+00 6.840520e+00 6.812570e+00 2.264240e-01 -4.682040e-01 -3.684380e-01 -Si 9.513420e+00 9.538320e+00 6.791560e+00 9.111730e-02 -1.343420e-01 1.189450e-01 -Si 4.080420e+00 1.369100e+00 9.520710e+00 -1.420360e-01 -4.174600e-01 -2.094190e-01 -Si 6.796310e+00 4.093310e+00 9.484860e+00 1.711340e-01 -4.001320e-01 -3.110660e-01 -Si 9.496000e+00 6.792390e+00 9.521770e+00 -3.061820e-01 -3.443740e-01 -1.884000e-01 -Si 1.360600e+00 9.495670e+00 4.046900e+00 -1.895410e-01 1.256740e-01 -1.818670e-02 -Si 1.347140e+00 6.832190e+00 6.800180e+00 3.529490e-01 8.414260e-02 -2.635040e-01 -Si 4.102610e+00 9.526510e+00 6.756970e+00 -2.531050e-01 -3.648750e-01 1.981280e-01 -Si 1.351370e+00 4.078320e+00 9.479180e+00 -1.672210e-01 5.462100e-01 4.759120e-01 -Si 4.050760e+00 6.772620e+00 9.503440e+00 7.917800e-02 6.121850e-01 1.436410e-01 -Si 6.776400e+00 9.500300e+00 9.486190e+00 -1.068480e-01 8.482490e-02 3.010490e-01 -Si 1.342910e+00 9.517690e+00 9.493130e+00 2.734280e-01 -2.966770e-01 5.671390e-03 -Si 5.438250e+00 -1.602920e-02 9.660230e-03 -1.770380e-01 1.376140e-01 -8.884630e-02 -Si 8.181440e+00 2.740490e+00 7.454550e-03 -6.383220e-01 -2.980360e-01 -1.592770e-01 -Si 8.178040e+00 -4.473730e-03 2.709760e+00 -2.312210e-01 1.434490e-01 3.210360e-01 -Si -3.017910e-02 -3.708240e-02 -1.090060e-02 4.585720e-02 3.625060e-01 5.019530e-02 -Si 2.690290e+00 2.743840e+00 -2.528670e-02 2.439500e-01 -5.381140e-01 3.593050e-01 -Si 5.401900e+00 5.424480e+00 -3.828740e-02 6.726920e-02 -2.479900e-01 4.980340e-01 -Si 8.054810e+00 8.109200e+00 1.296920e-05 7.211110e-01 1.386660e-01 1.411560e-01 -Si 2.694230e+00 2.472520e-02 2.715520e+00 2.578920e-01 -6.009210e-01 -5.073610e-01 -Si 5.482880e+00 2.712610e+00 2.711160e+00 -5.138520e-01 -1.523370e-01 -2.579890e-02 -Si 8.124310e+00 5.397110e+00 2.773630e+00 -2.075600e-01 3.135390e-01 -5.427480e-01 -Si 5.405560e+00 6.134450e-03 5.381470e+00 8.789010e-01 -2.855080e-01 3.013230e-01 -Si 8.153080e+00 2.710410e+00 5.427140e+00 4.386570e-01 -3.369800e-01 2.265110e-01 -Si 8.158480e+00 1.924820e-02 8.176420e+00 4.640590e-02 -3.817810e-01 -4.082850e-01 -Si -5.711650e-03 5.419500e+00 4.306560e-02 2.736890e-01 3.208090e-01 -3.204130e-01 -Si 2.711710e+00 8.158880e+00 -3.205090e-03 4.844820e-02 -5.369190e-02 -2.205220e-01 -Si 1.819010e-02 2.684750e+00 2.723470e+00 -1.483980e-01 4.701350e-01 1.628100e-02 -Si 2.718980e+00 5.390430e+00 2.713070e+00 9.815530e-02 4.713030e-01 3.212920e-01 -Si 5.424170e+00 8.165290e+00 2.720210e+00 4.302430e-02 -2.193880e-01 5.593760e-02 -Si 4.938390e-02 1.467760e-03 5.424800e+00 -4.376750e-01 3.944500e-02 1.878040e-01 -Si 2.746510e+00 2.680170e+00 5.464850e+00 -1.063250e-01 5.806150e-01 -6.107550e-01 -Si 5.437790e+00 5.436980e+00 5.473320e+00 -2.645170e-01 2.792220e-01 -4.890910e-01 -Si 8.158120e+00 8.157170e+00 5.460380e+00 -1.135670e-01 1.409710e-01 -3.114830e-01 -Si 2.743390e+00 -1.998890e-02 8.126870e+00 -3.566020e-01 6.199790e-01 3.138470e-01 -Si 5.442910e+00 2.666760e+00 8.130590e+00 2.863870e-01 5.521150e-01 -9.613490e-03 -Si 8.157990e+00 5.438560e+00 8.066130e+00 8.869170e-02 3.523120e-02 1.076580e+00 -Si -4.159430e-02 8.135850e+00 2.698410e+00 5.078270e-01 2.467730e-02 9.228150e-02 -Si -4.991730e-03 5.484970e+00 5.430600e+00 2.834480e-01 -5.412350e-01 1.209530e-01 -Si 2.737990e+00 8.183200e+00 5.401050e+00 -3.510640e-01 -4.250900e-01 3.837810e-01 -Si 7.489700e-03 2.753010e+00 8.136490e+00 -1.747240e-02 -5.706790e-01 1.505750e-01 -Si 2.705800e+00 5.468350e+00 8.166270e+00 -2.421640e-01 -3.671650e-01 -4.595260e-01 -Si 5.409200e+00 8.147520e+00 8.165670e+00 -1.092850e-01 2.478440e-01 -2.586070e-01 -Si -2.159990e-02 8.160710e+00 8.157100e+00 6.766090e-02 1.174330e-01 2.039670e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969242e+02 stress="-3.080969e+02 -2.932183e+02 -3.852018e+02 -8.750807e+02 6.365412e+02 1.198739e+03" pbc="T T T" -Si 6.828220e+00 1.337000e+00 1.362770e+00 -3.906440e-02 2.777570e-01 -1.897340e-01 -Si 9.490180e+00 4.076460e+00 1.412890e+00 1.507590e-01 -1.357960e-01 -5.994980e-02 -Si 9.547870e+00 1.346160e+00 4.072350e+00 -4.411440e-01 1.798780e-01 2.475480e-01 -Si 1.336230e+00 1.334970e+00 1.329380e+00 5.363230e-02 3.384240e-01 -1.446860e-01 -Si 4.071930e+00 4.040740e+00 1.351310e+00 9.624390e-02 1.752060e-01 -2.254680e-01 -Si 6.709020e+00 6.743070e+00 1.376640e+00 6.014740e-01 -2.322220e-01 1.160760e-01 -Si 9.453420e+00 9.504690e+00 1.327490e+00 1.660970e-01 -8.845130e-01 1.062050e-01 -Si 4.097570e+00 1.339800e+00 4.025560e+00 -3.579640e-01 7.133840e-01 3.978790e-01 -Si 6.792020e+00 4.032450e+00 4.144680e+00 -1.207680e-01 4.349180e-01 -3.889900e-01 -Si 9.486550e+00 6.787590e+00 4.079190e+00 -1.879700e-01 9.811900e-02 2.924290e-01 -Si 6.835170e+00 1.298250e+00 6.745820e+00 -7.234550e-01 6.248050e-01 4.972640e-01 -Si 9.559320e+00 4.046460e+00 6.746650e+00 -6.758440e-01 8.427440e-01 3.228880e-01 -Si 9.525240e+00 1.372260e+00 9.497510e+00 -2.351470e-01 3.710630e-01 2.757730e-01 -Si 1.412880e+00 6.805150e+00 1.379210e+00 -9.635790e-01 -5.120840e-01 -3.450490e-01 -Si 4.065580e+00 9.486240e+00 1.365370e+00 9.524660e-02 4.497960e-01 -1.325270e-01 -Si 1.355180e+00 4.070420e+00 4.113630e+00 1.611520e-01 -1.698860e-01 -4.073160e-01 -Si 4.062970e+00 6.807920e+00 4.050600e+00 3.667320e-01 -5.969430e-01 6.062340e-01 -Si 6.803840e+00 9.509710e+00 4.056670e+00 6.658140e-02 -9.300210e-02 1.161560e-01 -Si 1.368290e+00 1.369730e+00 6.802320e+00 1.649890e-01 -1.932720e-01 2.091730e-02 -Si 4.070760e+00 4.087170e+00 6.825850e+00 1.796120e-01 -7.493020e-02 -1.695710e-01 -Si 6.766920e+00 6.849280e+00 6.806380e+00 4.154400e-01 -6.785020e-01 -1.151460e-01 -Si 9.500090e+00 9.533130e+00 6.780210e+00 4.000910e-01 -9.227570e-02 4.990710e-01 -Si 4.076460e+00 1.359880e+00 9.532530e+00 -4.333850e-02 -5.574660e-02 -4.751950e-01 -Si 6.799860e+00 4.099240e+00 9.481930e+00 -4.826960e-02 -3.779190e-01 -2.104420e-01 -Si 9.495110e+00 6.783450e+00 9.519410e+00 -3.160330e-01 -1.410470e-01 -3.167940e-02 -Si 1.355010e+00 9.500270e+00 4.053280e+00 -1.002700e-01 9.675280e-02 -1.687520e-01 -Si 1.346760e+00 6.839140e+00 6.799580e+00 4.401730e-01 -7.809530e-02 -1.609460e-01 -Si 4.072430e+00 9.531850e+00 6.749270e+00 4.071010e-01 -3.475750e-01 4.997880e-01 -Si 1.352180e+00 4.087900e+00 9.475260e+00 -4.464530e-01 4.214270e-01 4.631930e-01 -Si 4.052130e+00 6.785110e+00 9.521980e+00 1.731490e-02 3.580490e-01 -4.206600e-01 -Si 6.774610e+00 9.504680e+00 9.474970e+00 -1.029890e-01 -3.056990e-02 5.175050e-01 -Si 1.354990e+00 9.501270e+00 9.501280e+00 7.086330e-02 1.147870e-01 -2.346840e-02 -Si 5.440750e+00 -7.237470e-03 9.717670e-03 -6.305600e-02 -7.233930e-02 6.712010e-02 -Si 8.160320e+00 2.749610e+00 2.042150e-02 -4.923140e-02 -3.491080e-01 -3.702670e-01 -Si 8.191420e+00 2.832070e-03 2.713150e+00 -4.150550e-01 -6.543460e-02 1.659950e-01 -Si -3.837260e-02 -2.915240e-02 -9.909690e-03 4.098990e-01 2.643570e-01 -1.276730e-01 -Si 2.675100e+00 2.746450e+00 -3.864620e-02 3.438120e-01 -6.652430e-01 5.242330e-01 -Si 5.383980e+00 5.425140e+00 -5.050110e-02 2.826020e-01 -3.701270e-01 7.424310e-01 -Si 8.046710e+00 8.095380e+00 -2.089620e-03 7.652920e-01 4.216760e-01 7.330880e-02 -Si 2.701250e+00 2.164050e-02 2.698330e+00 1.118650e-01 -5.359720e-01 -1.611620e-01 -Si 5.492070e+00 2.712360e+00 2.705920e+00 -5.618460e-01 -1.952680e-01 9.154060e-02 -Si 8.117340e+00 5.391410e+00 2.788910e+00 -2.222710e-01 4.626030e-01 -6.167510e-01 -Si 5.411050e+00 -3.762580e-03 5.379600e+00 6.558990e-01 -9.041880e-02 2.214680e-01 -Si 8.158120e+00 2.718450e+00 5.445100e+00 6.086390e-01 -7.728810e-01 -2.762460e-01 -Si 8.162890e+00 1.275280e-02 8.180750e+00 2.171120e-02 -2.583530e-01 -5.813610e-01 -Si -2.119660e-02 5.423670e+00 4.202640e-02 5.740040e-01 2.499760e-01 -2.211080e-01 -Si 2.718290e+00 8.153770e+00 -6.527690e-03 -1.008980e-02 8.362330e-03 1.520620e-01 -Si 1.068130e-02 2.682500e+00 2.718000e+00 1.400470e-01 5.324430e-01 1.321430e-01 -Si 2.720120e+00 5.395530e+00 2.708700e+00 1.336200e-01 2.314790e-01 3.757080e-01 -Si 5.427820e+00 8.149730e+00 2.720710e+00 -1.164790e-01 -1.241970e-02 -6.546580e-02 -Si 4.020980e-02 6.138650e-03 5.428030e+00 -2.808300e-01 -8.192510e-02 1.003900e-01 -Si 2.741530e+00 2.703700e+00 5.465280e+00 8.963340e-02 8.217840e-02 -5.843090e-01 -Si 5.456190e+00 5.437420e+00 5.471780e+00 -7.279660e-01 2.997020e-01 -4.301530e-01 -Si 8.148550e+00 8.167170e+00 5.468130e+00 -1.361840e-01 5.137150e-02 -6.756840e-01 -Si 2.742300e+00 -1.003080e-02 8.131240e+00 -3.811530e-01 3.149870e-01 3.993720e-01 -Si 5.442830e+00 2.680310e+00 8.127350e+00 3.517880e-01 1.162800e-01 1.528640e-01 -Si 8.163670e+00 5.441760e+00 8.084830e+00 1.047130e-01 -9.035710e-02 4.418930e-01 -Si -3.450400e-02 8.115310e+00 2.702300e+00 2.725500e-01 6.260550e-01 -1.027900e-01 -Si 5.954110e-03 5.478490e+00 5.430640e+00 1.551340e-01 -3.684480e-01 2.280580e-02 -Si 2.739380e+00 8.198000e+00 5.412040e+00 -5.591610e-01 -6.589460e-01 7.767950e-02 -Si 8.330210e-03 2.747160e+00 8.130000e+00 1.713630e-01 -5.786130e-01 1.459780e-01 -Si 2.705370e+00 5.458990e+00 8.166440e+00 -1.091880e-01 1.215890e-02 -3.939630e-01 -Si 5.415660e+00 8.144350e+00 8.160310e+00 -4.939900e-01 4.640170e-01 -3.023450e-01 -Si -1.658440e-02 8.154720e+00 8.172020e+00 -1.172870e-01 2.254760e-01 -2.870590e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967364e+02 stress="-5.386093e+02 -5.077923e+02 -6.793015e+02 -9.432693e+02 1.099707e+03 2.227741e+03" pbc="T T T" -Si 6.845970e+00 1.340220e+00 1.367650e+00 -3.860110e-01 1.797850e-01 -1.718840e-01 -Si 9.496490e+00 4.082780e+00 1.428590e+00 -1.640920e-01 -1.585090e-01 -3.285810e-01 -Si 9.557370e+00 1.339430e+00 4.056010e+00 -6.177540e-01 4.514100e-01 6.633360e-01 -Si 1.333910e+00 1.342180e+00 1.330230e+00 2.172800e-02 2.275850e-01 -2.139010e-01 -Si 4.065050e+00 4.024320e+00 1.339570e+00 8.788280e-02 4.036910e-01 -8.135890e-02 -Si 6.698420e+00 6.739180e+00 1.375770e+00 7.133900e-01 -3.937780e-01 9.132290e-02 -Si 9.453450e+00 9.518350e+00 1.309030e+00 2.433020e-01 -1.239840e+00 4.980200e-01 -Si 4.093000e+00 1.353750e+00 4.025540e+00 -2.594340e-01 4.378150e-01 3.847560e-01 -Si 6.793850e+00 4.022230e+00 4.162920e+00 -8.276470e-02 4.803480e-01 -6.107190e-01 -Si 9.483330e+00 6.797820e+00 4.086040e+00 -1.612350e-01 -1.470710e-01 3.325940e-01 -Si 6.839390e+00 1.304190e+00 6.745060e+00 -7.268260e-01 4.678580e-01 6.332030e-01 -Si 9.563980e+00 4.040810e+00 6.733670e+00 -6.465400e-01 1.008710e+00 7.902350e-01 -Si 9.527690e+00 1.372750e+00 9.495710e+00 -4.776560e-01 4.690760e-01 3.694340e-01 -Si 1.405530e+00 6.796840e+00 1.381800e+00 -7.785310e-01 -4.338110e-01 -5.053120e-01 -Si 4.073870e+00 9.483140e+00 1.371070e+00 1.371000e-01 3.435200e-01 -3.498550e-01 -Si 1.362130e+00 4.061310e+00 4.111660e+00 7.159160e-03 9.917490e-02 -5.688030e-01 -Si 4.063220e+00 6.813310e+00 4.049540e+00 3.425920e-01 -6.448150e-01 7.637960e-01 -Si 6.792990e+00 9.503810e+00 4.036200e+00 3.135960e-01 -2.318630e-02 3.522910e-01 -Si 1.385110e+00 1.355750e+00 6.799480e+00 -1.328670e-01 1.788080e-01 -4.165870e-02 -Si 4.074900e+00 4.079120e+00 6.832390e+00 2.007840e-01 2.532880e-01 -3.956730e-01 -Si 6.769110e+00 6.852300e+00 6.799200e+00 5.142950e-01 -7.767890e-01 1.361220e-01 -Si 9.490120e+00 9.527140e+00 6.773040e+00 6.146030e-01 -7.037040e-02 7.317440e-01 -Si 4.072170e+00 1.350190e+00 9.540320e+00 9.113080e-02 3.146930e-01 -6.605320e-01 -Si 6.803000e+00 4.101960e+00 9.477240e+00 -2.475590e-01 -3.016690e-01 -3.476930e-02 -Si 9.491580e+00 6.773340e+00 9.516780e+00 -2.321040e-01 1.091300e-01 1.254040e-01 -Si 1.348580e+00 9.505690e+00 4.058240e+00 1.047890e-02 5.479530e-02 -2.775500e-01 -Si 1.350070e+00 6.845420e+00 6.797610e+00 3.979100e-01 -2.583810e-01 -3.354220e-02 -Si 4.045640e+00 9.534270e+00 6.745780e+00 9.155480e-01 -2.439350e-01 6.901900e-01 -Si 1.349260e+00 4.101010e+00 9.475270e+00 -5.860570e-01 1.646280e-01 3.851940e-01 -Si 4.053660e+00 6.800620e+00 9.536970e+00 -3.607890e-02 2.783270e-02 -8.956950e-01 -Si 6.771950e+00 9.508800e+00 9.468130e+00 -6.569050e-02 -1.369310e-01 6.359410e-01 -Si 1.367660e+00 9.485820e+00 9.509230e+00 -1.503720e-01 5.071350e-01 -4.141820e-02 -Si 5.442700e+00 9.767680e-04 1.032900e-02 5.558100e-02 -2.214840e-01 1.917070e-01 -Si 8.138770e+00 2.755780e+00 3.025850e-02 5.415640e-01 -3.213100e-01 -5.114060e-01 -Si 8.201280e+00 9.568600e-03 2.717930e+00 -5.261100e-01 -2.842500e-01 -4.022920e-02 -Si -4.311200e-02 -1.898590e-02 -9.984670e-03 6.814090e-01 1.190360e-01 -2.628390e-01 -Si 2.662830e+00 2.743450e+00 -4.759070e-02 4.021160e-01 -6.481930e-01 5.675570e-01 -Si 5.368480e+00 5.422680e+00 -5.645620e-02 4.865930e-01 -4.097590e-01 8.227420e-01 -Si 8.045110e+00 8.085100e+00 -3.565020e-03 6.922100e-01 5.841610e-01 1.829310e-03 -Si 2.709230e+00 1.405920e-02 2.679790e+00 -5.340400e-02 -3.227790e-01 2.283230e-01 -Si 5.496480e+00 2.710490e+00 2.701440e+00 -5.396550e-01 -1.631610e-01 1.782790e-01 -Si 8.108520e+00 5.389630e+00 2.798970e+00 -1.483340e-01 5.291410e-01 -5.925590e-01 -Si 5.422080e+00 -1.440540e-02 5.379640e+00 3.093270e-01 1.475760e-01 1.428960e-01 -Si 8.168260e+00 2.720000e+00 5.460750e+00 6.114560e-01 -1.004040e+00 -6.976590e-01 -Si 8.167450e+00 4.086460e-03 8.180180e+00 -4.463860e-02 -6.822030e-02 -6.255940e-01 -Si -3.189180e-02 5.429950e+00 3.909960e-02 6.796490e-01 1.206890e-01 -1.058680e-01 -Si 2.724770e+00 8.148730e+00 -8.556280e-03 -9.659500e-02 5.726000e-02 5.078860e-01 -Si 4.344770e-03 2.684760e+00 2.713660e+00 3.860210e-01 4.913170e-01 2.313870e-01 -Si 2.722380e+00 5.402600e+00 2.707480e+00 1.439710e-01 -2.644480e-02 3.388580e-01 -Si 5.430490e+00 8.134050e+00 2.720660e+00 -2.500330e-01 1.724820e-01 -1.608620e-01 -Si 2.864710e-02 1.011710e-02 5.432130e+00 -9.103420e-02 -1.877210e-01 1.367110e-02 -Si 2.737280e+00 2.727950e+00 5.460780e+00 2.392170e-01 -3.999970e-01 -4.284640e-01 -Si 5.468470e+00 5.440360e+00 5.466610e+00 -1.018120e+00 2.209140e-01 -2.675700e-01 -Si 8.137830e+00 8.177610e+00 5.470190e+00 -1.140010e-01 -4.634990e-02 -8.751410e-01 -Si 2.738000e+00 2.571160e-03 8.138980e+00 -3.230480e-01 -7.541700e-02 4.029670e-01 -Si 5.445690e+00 2.694870e+00 8.125400e+00 3.008910e-01 -2.984370e-01 3.022070e-01 -Si 8.170210e+00 5.444190e+00 8.107320e+00 5.574930e-02 -2.084940e-01 -2.090400e-01 -Si -2.511090e-02 8.100040e+00 2.705330e+00 -1.544930e-02 1.072220e+00 -2.493250e-01 -Si 1.822050e-02 5.468870e+00 5.430870e+00 1.010820e-02 -1.509960e-01 -8.650390e-02 -Si 2.736070e+00 8.207210e+00 5.423670e+00 -6.292530e-01 -7.785880e-01 -2.438460e-01 -Si 1.059550e-02 2.736450e+00 8.124750e+00 2.948920e-01 -4.311330e-01 1.237530e-01 -Si 2.704030e+00 5.449710e+00 8.163280e+00 5.266640e-02 3.687510e-01 -2.579080e-01 -Si 5.418000e+00 8.145080e+00 8.152390e+00 -7.042970e-01 5.629570e-01 -2.851950e-01 -Si -1.253830e-02 8.150610e+00 8.184530e+00 -2.493780e-01 2.500760e-01 -5.263900e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965980e+02 stress="-6.080741e+02 -5.986245e+02 -8.330085e+02 -7.369104e+02 1.180658e+03 2.458848e+03" pbc="T T T" -Si 6.860440e+00 1.344960e+00 1.371060e+00 -6.793090e-01 6.228560e-02 -1.422120e-01 -Si 9.501430e+00 4.087780e+00 1.441470e+00 -4.051810e-01 -1.278160e-01 -5.830830e-01 -Si 9.561670e+00 1.336460e+00 4.045220e+00 -6.356680e-01 5.653000e-01 8.826840e-01 -Si 1.331790e+00 1.351300e+00 1.329310e+00 1.643260e-02 5.752380e-02 -1.845090e-01 -Si 4.058910e+00 4.011310e+00 1.327190e+00 5.942690e-02 5.348830e-01 1.350680e-01 -Si 6.693890e+00 6.732040e+00 1.375640e+00 7.384960e-01 -3.873610e-01 1.021960e-02 -Si 9.455570e+00 9.521580e+00 1.294780e+00 3.228970e-01 -1.287830e+00 7.810680e-01 -Si 4.086240e+00 1.371350e+00 4.028790e+00 -1.144580e-01 1.046530e-02 3.113380e-01 -Si 6.794960e+00 4.016080e+00 4.175950e+00 -5.113890e-02 4.432860e-01 -7.675550e-01 -Si 9.478780e+00 6.806820e+00 4.095650e+00 -6.500680e-02 -3.301200e-01 2.360950e-01 -Si 6.837480e+00 1.314100e+00 6.749640e+00 -5.841720e-01 2.448730e-01 6.368150e-01 -Si 9.563180e+00 4.043660e+00 6.727360e+00 -4.933930e-01 9.313970e-01 1.096950e+00 -Si 9.526120e+00 1.377180e+00 9.497000e+00 -5.994760e-01 4.192190e-01 3.430860e-01 -Si 1.391600e+00 6.784890e+00 1.380160e+00 -4.573490e-01 -2.404800e-01 -5.140110e-01 -Si 4.083300e+00 9.482950e+00 1.373820e+00 1.385820e-01 1.876000e-01 -4.861340e-01 -Si 1.369180e+00 4.053040e+00 4.104900e+00 -1.050310e-01 3.547290e-01 -6.085250e-01 -Si 4.066340e+00 6.813260e+00 4.054920e+00 2.024410e-01 -5.506630e-01 7.505500e-01 -Si 6.784750e+00 9.497730e+00 4.018700e+00 4.561150e-01 6.250140e-02 4.980520e-01 -Si 1.400820e+00 1.343260e+00 6.796270e+00 -3.842230e-01 4.840270e-01 -1.320540e-01 -Si 4.080740e+00 4.073190e+00 6.835580e+00 1.769590e-01 4.993430e-01 -5.501410e-01 -Si 6.775610e+00 6.848750e+00 6.793130e+00 4.703820e-01 -7.304760e-01 3.141230e-01 -Si 9.485340e+00 9.520530e+00 6.772010e+00 6.864160e-01 -5.957600e-02 7.559970e-01 -Si 4.068650e+00 1.343130e+00 9.542540e+00 2.299700e-01 5.868990e-01 -7.132220e-01 -Si 6.804080e+00 4.102110e+00 9.472280e+00 -3.635220e-01 -2.046230e-01 1.715930e-01 -Si 9.486100e+00 6.764160e+00 9.515190e+00 -7.998530e-02 3.498060e-01 2.331130e-01 -Si 1.342240e+00 9.511570e+00 4.060860e+00 1.174490e-01 3.828260e-03 -3.338250e-01 -Si 1.356710e+00 6.849490e+00 6.795340e+00 2.332820e-01 -4.123540e-01 8.047590e-02 -Si 4.026530e+00 9.534630e+00 6.748080e+00 1.162730e+00 -8.146950e-02 7.019390e-01 -Si 1.341450e+00 4.115470e+00 9.478550e+00 -5.362080e-01 -1.652120e-01 2.567680e-01 -Si 4.054900e+00 6.816370e+00 9.544430e+00 -6.652140e-02 -2.981340e-01 -1.155860e+00 -Si 6.768750e+00 9.511770e+00 9.466660e+00 -5.480240e-03 -2.134990e-01 6.269740e-01 -Si 1.379060e+00 9.474640e+00 9.516830e+00 -3.506030e-01 7.721400e-01 -5.339240e-02 -Si 5.445110e+00 7.355710e-03 1.252980e-02 1.395320e-01 -2.777330e-01 2.370210e-01 -Si 8.121770e+00 2.759230e+00 3.577390e-02 9.778990e-01 -2.261110e-01 -5.543480e-01 -Si 8.206700e+00 1.389580e-02 2.722370e+00 -5.463060e-01 -4.584300e-01 -2.431710e-01 -Si -4.213090e-02 -7.810640e-03 -1.225470e-02 7.695430e-01 -4.537160e-02 -3.110560e-01 -Si 2.653980e+00 2.734990e+00 -5.174860e-02 4.148020e-01 -4.826320e-01 4.884510e-01 -Si 5.357120e+00 5.416760e+00 -5.547590e-02 6.345590e-01 -3.541650e-01 7.209750e-01 -Si 8.049370e+00 8.079730e+00 -5.001460e-03 5.164470e-01 6.037840e-01 -3.754410e-02 -Si 2.716760e+00 3.773660e-03 2.663180e+00 -1.980130e-01 -1.503250e-02 5.725020e-01 -Si 5.496290e+00 2.707270e+00 2.698460e+00 -4.736550e-01 -5.913870e-02 2.229100e-01 -Si 8.098480e+00 5.392320e+00 2.803990e+00 6.088080e-03 4.921830e-01 -4.847130e-01 -Si 5.435730e+00 -2.378220e-02 5.380920e+00 -7.874270e-02 3.835870e-01 9.138340e-02 -Si 8.183520e+00 2.713120e+00 5.470550e+00 4.302960e-01 -9.575620e-01 -9.117840e-01 -Si 8.171610e+00 -5.146640e-03 8.174360e+00 -1.432810e-01 1.483910e-01 -5.153120e-01 -Si -3.690110e-02 5.437230e+00 3.525770e-02 5.751530e-01 -4.773340e-02 1.372620e-03 -Si 2.730400e+00 8.144160e+00 -6.321170e-03 -1.951910e-01 8.333140e-02 7.268220e-01 -Si 1.237670e-03 2.691170e+00 2.711270e+00 5.127760e-01 3.667280e-01 2.820510e-01 -Si 2.725860e+00 5.409490e+00 2.709110e+00 1.258700e-01 -2.389910e-01 2.198610e-01 -Si 5.431060e+00 8.119810e+00 2.719270e+00 -3.182690e-01 3.007550e-01 -2.038050e-01 -Si 1.630320e-02 1.251400e-02 5.436360e+00 1.001380e-01 -2.508590e-01 -5.026770e-02 -Si 2.735020e+00 2.748850e+00 5.452650e+00 3.087670e-01 -7.605890e-01 -1.976620e-01 -Si 5.472180e+00 5.445150e+00 5.459190e+00 -1.055310e+00 6.715160e-02 -3.404900e-02 -Si 8.126190e+00 8.187640e+00 5.464900e+00 -2.363730e-02 -1.525500e-01 -8.446520e-01 -Si 2.730980e+00 1.454730e-02 8.150110e+00 -1.892440e-01 -4.355570e-01 3.145140e-01 -Si 5.451060e+00 2.706960e+00 8.126010e+00 1.493600e-01 -5.829370e-01 3.906380e-01 -Si 8.177170e+00 5.444850e+00 8.128130e+00 -5.986210e-02 -2.826340e-01 -7.056940e-01 -Si -1.583580e-02 8.093780e+00 2.706300e+00 -2.831370e-01 1.245800e+00 -2.975980e-01 -Si 3.057750e-02 5.457950e+00 5.430380e+00 -1.300940e-01 6.598120e-02 -1.610230e-01 -Si 2.727470e+00 8.209840e+00 5.433270e+00 -5.352510e-01 -7.644870e-01 -4.986630e-01 -Si 1.530710e-02 2.722140e+00 8.120570e+00 2.984100e-01 -1.546070e-01 1.078740e-01 -Si 2.703120e+00 5.443510e+00 8.157930e+00 1.903840e-01 6.060510e-01 -9.051980e-02 -Si 5.414460e+00 8.150540e+00 8.142080e+00 -6.700390e-01 5.098240e-01 -1.920510e-01 -Si -1.056440e-02 8.148590e+00 8.192600e+00 -2.848450e-01 1.930630e-01 -6.408450e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966120e+02 stress="-4.179642e+02 -4.413062e+02 -6.938014e+02 -3.085779e+02 8.631271e+02 1.815866e+03" pbc="T T T" -Si 6.869170e+00 1.350250e+00 1.373250e+00 -8.475110e-01 -4.142560e-02 -1.139130e-01 -Si 9.502990e+00 4.091710e+00 1.449410e+00 -5.164920e-01 -6.049710e-02 -7.562220e-01 -Si 9.560630e+00 1.338210e+00 4.041840e+00 -4.923170e-01 4.836560e-01 8.621320e-01 -Si 1.329840e+00 1.360900e+00 1.326870e+00 4.845690e-02 -1.396880e-01 -6.835990e-02 -Si 4.053280e+00 4.002810e+00 1.315980e+00 3.532300e-02 5.580050e-01 3.771180e-01 -Si 6.695640e+00 6.721680e+00 1.375580e+00 6.778800e-01 -2.138380e-01 -9.929900e-02 -Si 9.460440e+00 9.513960e+00 1.287090e+00 3.702110e-01 -1.029790e+00 8.801700e-01 -Si 4.078510e+00 1.389000e+00 4.034670e+00 5.034150e-02 -4.636360e-01 1.917710e-01 -Si 6.795620e+00 4.013690e+00 4.182460e+00 -3.654830e-02 3.480730e-01 -8.367290e-01 -Si 9.473710e+00 6.813070e+00 4.107190e+00 8.070930e-02 -4.089310e-01 1.443190e-02 -Si 6.830620e+00 1.326100e+00 6.759570e+00 -3.376880e-01 -6.004400e-03 4.804910e-01 -Si 9.558220e+00 4.054340e+00 6.730280e+00 -2.388330e-01 6.235870e-01 1.144040e+00 -Si 9.519530e+00 1.385100e+00 9.501140e+00 -5.475610e-01 2.303300e-01 1.922320e-01 -Si 1.373780e+00 6.770920e+00 1.374220e+00 -7.455330e-02 2.980400e-02 -3.529540e-01 -Si 4.093890e+00 9.484380e+00 1.372490e+00 7.700010e-02 4.106120e-02 -4.932030e-01 -Si 1.375380e+00 4.047760e+00 4.093020e+00 -1.498350e-01 5.356150e-01 -5.000220e-01 -Si 4.071130e+00 6.808550e+00 4.066610e+00 -1.711620e-02 -3.560430e-01 5.616930e-01 -Si 6.780330e+00 9.492190e+00 4.005400e+00 4.550820e-01 1.537340e-01 5.441890e-01 -Si 1.413290e+00 1.334820e+00 6.791930e+00 -5.441980e-01 6.444960e-01 -2.071540e-01 -Si 4.088060e+00 4.071430e+00 6.834140e+00 1.012620e-01 5.965630e-01 -5.774460e-01 -Si 6.786030e+00 6.839040e+00 6.789680e+00 2.699230e-01 -5.352010e-01 3.730000e-01 -Si 9.486330e+00 9.513410e+00 6.777310e+00 5.997900e-01 -4.372530e-02 5.693330e-01 -Si 4.067090e+00 1.340980e+00 9.538740e+00 3.346460e-01 6.810730e-01 -6.084800e-01 -Si 6.802120e+00 4.100490e+00 9.468770e+00 -3.612770e-01 -1.212950e-01 3.561590e-01 -Si 9.479950e+00 6.757940e+00 9.515540e+00 9.913990e-02 5.262990e-01 2.544130e-01 -Si 1.336890e+00 9.517490e+00 4.060650e+00 1.949590e-01 -4.950160e-02 -3.306720e-01 -Si 1.365290e+00 6.850070e+00 6.793740e+00 -1.278240e-02 -5.046720e-01 1.483520e-01 -Si 4.017200e+00 9.534310e+00 6.756280e+00 1.121560e+00 9.062900e-02 5.192180e-01 -Si 1.329160e+00 4.128520e+00 9.484020e+00 -2.979380e-01 -4.858740e-01 1.013330e-01 -Si 4.055580e+00 6.829620e+00 9.542160e+00 -6.269750e-02 -5.519180e-01 -1.131890e+00 -Si 6.765500e+00 9.512940e+00 9.470480e+00 6.355150e-02 -2.428750e-01 4.925920e-01 -Si 1.387480e+00 9.469940e+00 9.523970e+00 -4.940770e-01 8.378900e-01 -6.524040e-02 -Si 5.448670e+00 1.141790e-02 1.669090e-02 1.616140e-01 -2.386980e-01 1.775110e-01 -Si 8.112970e+00 2.760780e+00 3.660100e-02 1.153750e+00 -9.641420e-02 -4.957580e-01 -Si 8.207480e+00 1.435070e-02 2.724760e+00 -4.773690e-01 -5.420420e-01 -3.968280e-01 -Si -3.470180e-02 2.983990e-03 -1.711620e-02 6.336910e-01 -1.973230e-01 -2.477660e-01 -Si 2.648660e+00 2.722470e+00 -5.177750e-02 3.868800e-01 -2.017730e-01 3.172600e-01 -Si 5.351140e+00 5.407870e+00 -4.841310e-02 6.904740e-01 -2.093770e-01 4.665380e-01 -Si 8.058020e+00 8.079460e+00 -6.721190e-03 2.797180e-01 4.972940e-01 -2.271030e-02 -Si 2.722620e+00 -6.630370e-03 2.651390e+00 -2.859160e-01 3.075590e-01 7.955060e-01 -Si 5.492050e+00 2.703570e+00 2.697370e+00 -3.905800e-01 8.510130e-02 2.265800e-01 -Si 8.088530e+00 5.399170e+00 2.804890e+00 2.124900e-01 3.588910e-01 -3.293240e-01 -Si 5.448750e+00 -2.989870e-02 5.383020e+00 -4.232890e-01 5.716020e-01 7.783140e-02 -Si 8.202370e+00 2.698220e+00 5.472720e+00 9.022780e-02 -6.308560e-01 -8.545320e-01 -Si 8.174520e+00 -1.312300e-02 8.164200e+00 -2.528990e-01 3.399920e-01 -2.604320e-01 -Si -3.708760e-02 5.444110e+00 3.140720e-02 3.080790e-01 -2.198260e-01 8.016460e-02 -Si 2.734370e+00 8.140290e+00 1.997280e-03 -2.821230e-01 8.537480e-02 7.246800e-01 -Si 2.420900e-03 2.700700e+00 2.711250e+00 4.816650e-01 1.945820e-01 2.632840e-01 -Si 2.730390e+00 5.414380e+00 2.712600e+00 7.887200e-02 -3.572730e-01 4.733310e-02 -Si 5.428970e+00 8.108110e+00 2.716170e+00 -2.970340e-01 3.546730e-01 -1.850670e-01 -Si 4.803190e-03 1.279650e-02 5.440180e+00 2.688630e-01 -2.584610e-01 -8.747430e-02 -Si 2.735360e+00 2.763350e+00 5.442830e+00 2.899520e-01 -9.304150e-01 3.590440e-02 -Si 5.467020e+00 5.450480e+00 5.451490e+00 -8.295080e-01 -1.181490e-01 2.107580e-01 -Si 8.114400e+00 8.196350e+00 5.452520e+00 1.373620e-01 -2.647170e-01 -5.831360e-01 -Si 2.722370e+00 2.287820e-02 8.163880e+00 -6.647130e-03 -6.633310e-01 1.407420e-01 -Si 5.457680e+00 2.714200e+00 8.129910e+00 -5.774390e-02 -6.639700e-01 3.813380e-01 -Si 8.183590e+00 5.443140e+00 8.143070e+00 -2.221180e-01 -2.870330e-01 -9.300060e-01 -Si -8.931130e-03 8.097990e+00 2.704790e+00 -4.657780e-01 1.099010e+00 -2.307460e-01 -Si 4.183080e-02 5.447570e+00 5.428560e+00 -2.514730e-01 2.449520e-01 -1.657210e-01 -Si 2.714380e+00 8.205990e+00 5.438670e+00 -2.974930e-01 -6.206200e-01 -6.195240e-01 -Si 2.248320e-02 2.706540e+00 8.117330e+00 1.657580e-01 1.849450e-01 1.157030e-01 -Si 2.703800e+00 5.442390e+00 8.151790e+00 2.580680e-01 6.595540e-01 6.529730e-02 -Si 5.405350e+00 8.160270e+00 8.130160e+00 -3.968020e-01 3.115440e-01 -3.199850e-02 -Si -1.095680e-02 8.148180e+00 8.195280e+00 -2.091030e-01 7.930700e-02 -6.064930e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967152e+02 stress="-8.887045e+01 -1.136727e+02 -3.567185e+02 2.340502e+02 2.335929e+02 6.147438e+02" pbc="T T T" -Si 6.870740e+00 1.355220e+00 1.374450e+00 -8.541900e-01 -1.017390e-01 -9.615220e-02 -Si 9.500220e+00 4.095120e+00 1.450950e+00 -4.807930e-01 1.448110e-02 -7.974150e-01 -Si 9.555450e+00 1.343990e+00 4.045720e+00 -2.387660e-01 2.336170e-01 6.270350e-01 -Si 1.328340e+00 1.369300e+00 1.323880e+00 1.116090e-01 -3.223930e-01 9.634920e-02 -Si 4.047980e+00 3.999030e+00 1.307990e+00 3.426680e-02 4.915060e-01 5.820520e-01 -Si 6.703160e+00 6.709580e+00 1.374680e+00 5.447940e-01 7.698730e-02 -1.980280e-01 -Si 9.468440e+00 9.497680e+00 1.286820e+00 3.572300e-01 -5.360610e-01 7.728950e-01 -Si 4.071200e+00 1.402730e+00 4.042190e+00 2.026880e-01 -8.612490e-01 5.146670e-02 -Si 6.795960e+00 4.014280e+00 4.181860e+00 -3.757230e-02 2.316160e-01 -8.036360e-01 -Si 9.469340e+00 6.815880e+00 4.118810e+00 2.420550e-01 -3.739680e-01 -2.800480e-01 -Si 6.820880e+00 1.338050e+00 6.773530e+00 -5.390400e-02 -2.407070e-01 1.861800e-01 -Si 9.551230e+00 4.070260e+00 6.742830e+00 6.285330e-02 1.618690e-01 9.026070e-01 -Si 9.508360e+00 1.394930e+00 9.506870e+00 -3.260960e-01 -5.050720e-02 -4.416370e-02 -Si 1.355300e+00 6.757220e+00 1.365350e+00 2.824680e-01 3.105380e-01 -5.390650e-02 -Si 4.105080e+00 9.486210e+00 1.367020e+00 -5.227750e-02 -4.862260e-02 -3.593100e-01 -Si 1.380340e+00 4.047000e+00 4.076940e+00 -1.269790e-01 6.013690e-01 -2.550220e-01 -Si 4.075760e+00 6.800810e+00 4.083030e+00 -2.511520e-01 -1.254200e-01 2.361590e-01 -Si 6.779720e+00 9.487960e+00 3.996710e+00 3.135660e-01 2.337060e-01 5.121670e-01 -Si 1.421160e+00 1.331790e+00 6.785850e+00 -5.991380e-01 6.314430e-01 -2.223270e-01 -Si 4.096220e+00 4.074680e+00 6.827850e+00 -2.249830e-02 5.212090e-01 -4.590680e-01 -Si 6.798690e+00 6.824810e+00 6.789340e+00 -4.693960e-02 -2.240820e-01 3.065960e-01 -Si 9.492370e+00 9.505940e+00 6.787400e+00 3.779650e-01 -9.288290e-03 2.290290e-01 -Si 4.068360e+00 1.344540e+00 9.529820e+00 3.717080e-01 5.701420e-01 -3.596880e-01 -Si 6.797150e+00 4.097800e+00 9.468270e+00 -2.414020e-01 -7.559750e-02 4.710910e-01 -Si 9.474640e+00 6.756160e+00 9.518010e+00 2.567160e-01 5.966350e-01 1.781780e-01 -Si 1.333180e+00 9.522980e+00 4.057640e+00 2.247490e-01 -9.756140e-02 -2.710380e-01 -Si 1.373750e+00 6.846370e+00 6.793360e+00 -2.768560e-01 -5.135400e-01 1.536710e-01 -Si 4.017320e+00 9.534720e+00 6.768830e+00 8.423090e-01 2.139100e-01 1.840710e-01 -Si 1.314410e+00 4.137470e+00 9.490370e+00 7.422780e-02 -7.173020e-01 -5.323270e-02 -Si 4.055760e+00 6.838200e+00 9.530360e+00 -2.311090e-02 -6.884840e-01 -8.310850e-01 -Si 6.762800e+00 9.512070e+00 9.478470e+00 1.280550e-01 -2.149230e-01 2.672680e-01 -Si 1.391720e+00 9.472290e+00 9.530550e+00 -5.566160e-01 6.907980e-01 -8.097360e-02 -Si 5.453580e+00 1.347930e-02 2.230450e-02 1.135430e-01 -1.311570e-01 1.808390e-02 -Si 8.113880e+00 2.761480e+00 3.322830e-02 1.039500e+00 2.100310e-02 -3.559940e-01 -Si 8.204210e+00 1.023280e-02 2.723790e+00 -3.363250e-01 -5.106560e-01 -4.684940e-01 -Si -2.197340e-02 1.211120e-02 -2.402910e-02 2.988160e-01 -3.112990e-01 -7.835140e-02 -Si 2.646650e+00 2.708260e+00 -4.910900e-02 3.339010e-01 1.334210e-01 1.081190e-01 -Si 5.351010e+00 5.397230e+00 -3.740350e-02 6.367800e-01 -8.406600e-04 1.283810e-01 -Si 8.069080e+00 8.083400e+00 -8.595770e-03 4.178810e-02 3.087390e-01 4.755840e-02 -Si 2.726090e+00 -1.444170e-02 2.646320e+00 -2.965880e-01 5.621560e-01 8.538890e-01 -Si 5.484450e+00 2.700600e+00 2.698200e+00 -3.091300e-01 2.203150e-01 1.991100e-01 -Si 8.080420e+00 5.409060e+00 2.802960e+00 4.265330e-01 1.602230e-01 -1.740240e-01 -Si 5.458210e+00 -3.116940e-02 5.385810e+00 -6.500990e-01 6.706850e-01 9.602860e-02 -Si 8.221920e+00 2.678050e+00 5.467730e+00 -3.388700e-01 -9.843160e-02 -5.470190e-01 -Si 8.175280e+00 -1.823400e-02 8.151880e+00 -3.443010e-01 4.551270e-01 8.770310e-02 -Si -3.467710e-02 5.449120e+00 2.821430e-02 -2.714910e-02 -3.532790e-01 1.157240e-01 -Si 2.735940e+00 8.137150e+00 1.636580e-02 -3.324510e-01 7.088040e-02 4.811110e-01 -Si 7.634330e-03 2.711890e+00 2.713440e+00 3.022890e-01 1.566660e-02 1.732990e-01 -Si 2.735590e+00 5.416300e+00 2.716480e+00 7.537680e-03 -3.540510e-01 -1.370140e-01 -Si 5.424380e+00 8.099390e+00 2.711530e+00 -1.861390e-01 3.367790e-01 -1.119900e-01 -Si -4.414980e-03 1.089550e-02 5.443260e+00 3.992200e-01 -2.153930e-01 -1.060110e-01 -Si 2.738130e+00 2.770020e+00 5.433270e+00 2.006540e-01 -8.941750e-01 2.084530e-01 -Si 5.454880e+00 5.454820e+00 5.445560e+00 -4.030370e-01 -2.860870e-01 3.987610e-01 -Si 8.103820e+00 8.202800e+00 5.435260e+00 3.429610e-01 -3.718900e-01 -1.553030e-01 -Si 2.713710e+00 2.564870e-02 8.178820e+00 1.851330e-01 -7.011820e-01 -9.665950e-02 -Si 5.463800e+00 2.715880e+00 8.137000e+00 -2.621330e-01 -5.292710e-01 2.617580e-01 -Si 8.188090e+00 5.439020e+00 8.150240e+00 -3.898140e-01 -2.159740e-01 -8.516920e-01 -Si -5.937290e-03 8.111440e+00 2.701360e+00 -5.236060e-01 6.723550e-01 -7.125600e-02 -Si 5.094220e-02 5.439250e+00 5.425380e+00 -3.477800e-01 3.603620e-01 -9.288450e-02 -Si 2.698790e+00 8.196890e+00 5.438870e+00 2.495760e-02 -3.737300e-01 -5.740760e-01 -Si 3.100820e-02 2.692510e+00 8.115110e+00 -7.016340e-02 5.011390e-01 1.517790e-01 -Si 2.706620e+00 5.446790e+00 8.146180e+00 2.322490e-01 5.135090e-01 1.755590e-01 -Si 5.392940e+00 8.172610e+00 8.118000e+00 3.590980e-02 1.622320e-02 1.624660e-01 -Si -1.308000e-02 8.148440e+00 8.192850e+00 -4.316000e-02 -4.954860e-02 -4.387380e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967565e+02 stress="1.529737e+02 1.536762e+02 -7.375147e+01 7.377616e+02 -5.186374e+02 -6.395177e+02" pbc="T T T" -Si 6.865080e+00 1.359350e+00 1.374820e+00 -7.029080e-01 -1.024050e-01 -9.339030e-02 -Si 9.493410e+00 4.098650e+00 1.445750e+00 -3.171330e-01 6.346650e-02 -6.890700e-01 -Si 9.548230e+00 1.351710e+00 4.054870e+00 4.005190e-02 -1.057860e-01 2.536040e-01 -Si 1.327790e+00 1.374980e+00 1.321710e+00 1.833880e-01 -4.471010e-01 2.565400e-01 -Si 4.042980e+00 3.999450e+00 1.304930e+00 6.379340e-02 3.727520e-01 6.888480e-01 -Si 6.715320e+00 6.698160e+00 1.372110e+00 3.608470e-01 4.041460e-01 -2.490190e-01 -Si 9.479460e+00 9.476870e+00 1.293070e+00 2.719030e-01 7.139460e-02 4.962450e-01 -Si 4.065600e+00 1.409190e+00 4.050150e+00 3.131610e-01 -1.077640e+00 -8.066580e-02 -Si 6.795970e+00 4.016870e+00 4.174420e+00 -4.424630e-02 1.301740e-01 -6.668970e-01 -Si 9.467030e+00 6.815550e+00 4.128030e+00 3.793870e-01 -2.510110e-01 -5.679050e-01 -Si 6.810660e+00 1.347990e+00 6.789050e+00 1.935940e-01 -4.109460e-01 -1.698730e-01 -Si 9.544770e+00 4.087560e+00 6.762960e+00 3.266840e-01 -3.342660e-01 4.324270e-01 -Si 9.494470e+00 1.404320e+00 9.512210e+00 6.203830e-03 -3.480070e-01 -2.935100e-01 -Si 1.339170e+00 6.746150e+00 1.356070e+00 5.358700e-01 5.307840e-01 3.068580e-01 -Si 4.115790e+00 9.487670e+00 1.358550e+00 -2.316020e-01 -5.822240e-02 -1.150520e-01 -Si 1.384240e+00 4.051310e+00 4.058730e+00 -5.954910e-02 5.412890e-01 7.967860e-02 -Si 4.078280e+00 6.791970e+00 4.101430e+00 -4.277960e-01 7.654940e-02 -1.560320e-01 -Si 6.781730e+00 9.485720e+00 3.992400e+00 7.664360e-02 2.862590e-01 4.413460e-01 -Si 1.423960e+00 1.334080e+00 6.777930e+00 -5.621740e-01 4.703170e-01 -1.485460e-01 -Si 4.104160e+00 4.082300e+00 6.817700e+00 -1.768730e-01 2.983980e-01 -2.180240e-01 -Si 6.810930e+00 6.808680e+00 6.791560e+00 -3.922760e-01 1.330090e-01 1.487750e-01 -Si 9.501610e+00 9.498400e+00 6.799420e+00 7.899290e-02 4.817600e-02 -1.628540e-01 -Si 4.072750e+00 1.352870e+00 9.517870e+00 3.245800e-01 2.920930e-01 -2.323480e-02 -Si 6.790160e+00 4.094430e+00 9.471750e+00 -3.867210e-02 -7.187000e-02 4.855950e-01 -Si 9.471490e+00 6.759420e+00 9.521940e+00 3.480890e-01 5.420710e-01 2.467230e-02 -Si 1.331360e+00 9.527640e+00 4.052330e+00 2.056450e-01 -1.351010e-01 -1.688150e-01 -Si 1.379870e+00 6.838330e+00 6.794260e+00 -4.887170e-01 -4.318020e-01 1.017620e-01 -Si 4.024590e+00 9.536910e+00 6.782910e+00 4.254280e-01 2.409710e-01 -2.186190e-01 -Si 1.300330e+00 4.140350e+00 9.496270e+00 4.856560e-01 -8.055350e-01 -1.801700e-01 -Si 4.055760e+00 6.840970e+00 9.511580e+00 4.090470e-02 -6.894070e-01 -3.336580e-01 -Si 6.761190e+00 9.509380e+00 9.488730e+00 1.779130e-01 -1.342550e-01 9.359200e-03 -Si 1.391240e+00 9.480450e+00 9.536430e+00 -5.292980e-01 3.766000e-01 -1.024210e-01 -Si 5.459410e+00 1.443070e-02 2.802850e-02 7.371260e-03 -6.919790e-04 -2.033740e-01 -Si 8.123540e+00 2.762320e+00 2.683090e-02 6.812750e-01 8.104560e-02 -1.702280e-01 -Si 8.198090e+00 1.809270e-03 2.718880e+00 -1.527840e-01 -3.673620e-01 -4.411310e-01 -Si -6.759730e-03 1.860310e-02 -3.156750e-02 -1.484860e-01 -3.717040e-01 1.566080e-01 -Si 2.647510e+00 2.695170e+00 -4.549240e-02 2.781310e-01 4.465310e-01 -7.404220e-02 -Si 5.356280e+00 5.386600e+00 -2.528710e-02 4.809910e-01 2.300830e-01 -2.041980e-01 -Si 8.080540e+00 8.089980e+00 -1.003830e-02 -1.374120e-01 9.680750e-02 1.501160e-01 -Si 2.727070e+00 -1.752130e-02 2.648470e+00 -2.319700e-01 6.822780e-01 7.453670e-01 -Si 5.474190e+00 2.699470e+00 2.700720e+00 -2.357150e-01 2.971460e-01 1.539890e-01 -Si 8.075930e+00 5.420300e+00 2.799500e+00 5.973470e-01 -5.967960e-02 -6.296290e-02 -Si 5.462200e+00 -2.676430e-02 5.389430e+00 -7.121760e-01 6.516450e-01 1.275630e-01 -Si 8.238580e+00 2.657080e+00 5.458150e+00 -7.537380e-01 5.079510e-01 -9.437990e-02 -Si 8.173110e+00 -1.951660e-02 8.140320e+00 -3.880890e-01 4.583900e-01 4.403730e-01 -Si -3.246800e-02 5.451150e+00 2.597980e-02 -3.182670e-01 -4.132030e-01 1.019180e-01 -Si 2.734690e+00 8.134600e+00 3.473210e-02 -3.288340e-01 5.068940e-02 5.118960e-02 -Si 1.537470e-02 2.723240e+00 2.717090e+00 2.646470e-02 -1.355120e-01 2.985070e-02 -Si 2.740840e+00 5.415260e+00 2.719210e+00 -7.824160e-02 -2.315360e-01 -2.882830e-01 -Si 5.418240e+00 8.093530e+00 2.705940e+00 -1.390430e-02 2.673260e-01 -4.319490e-03 -Si -1.024090e-02 7.167850e-03 5.445430e+00 4.781740e-01 -1.398200e-01 -1.168540e-01 -Si 2.742600e+00 2.769120e+00 5.425430e+00 7.442060e-02 -6.877440e-01 2.828790e-01 -Si 5.439350e+00 5.456740e+00 5.442970e+00 1.099430e-01 -3.955780e-01 4.761030e-01 -Si 8.096180e+00 8.206070e+00 5.416700e+00 5.414410e-01 -4.558530e-01 3.265690e-01 -Si 2.706620e+00 2.253440e-02 8.192910e+00 3.418350e-01 -5.478950e-01 -3.600510e-01 -Si 5.467710e+00 2.713140e+00 8.146270e+00 -4.101340e-01 -2.340110e-01 5.244210e-02 -Si 8.189280e+00 5.433090e+00 8.150270e+00 -5.117460e-01 -8.483260e-02 -5.321100e-01 -Si -7.344320e-03 8.130550e+00 2.697360e+00 -4.472260e-01 8.511460e-02 1.284550e-01 -Si 5.708590e-02 5.433970e+00 5.421430e+00 -4.170300e-01 3.969590e-01 3.091640e-02 -Si 2.683420e+00 8.184620e+00 5.434260e+00 3.508120e-01 -6.985770e-02 -3.764870e-01 -Si 3.890970e-02 2.682710e+00 8.114200e+00 -3.347430e-01 7.133200e-01 2.056470e-01 -Si 2.711380e+00 5.455480e+00 8.142030e+00 1.195400e-01 2.045070e-01 2.228720e-01 -Si 5.380860e+00 8.185070e+00 8.107220e+00 5.028940e-01 -3.010190e-01 3.460350e-01 -Si -1.554530e-02 8.148300e+00 8.186700e+00 1.623660e-01 -1.485900e-01 -1.884280e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.966705e+02 stress="1.690154e+02 1.671214e+02 -2.689045e+01 1.034839e+03 -1.141718e+03 -1.524753e+03" pbc="T T T" -Si 6.853480e+00 1.362640e+00 1.374370e+00 -4.337780e-01 -4.637370e-02 -1.039280e-01 -Si 9.483940e+00 4.102670e+00 1.434710e+00 -7.227340e-02 5.931790e-02 -4.544410e-01 -Si 9.541310e+00 1.358540e+00 4.066180e+00 2.573790e-01 -4.319370e-01 -1.558480e-01 -Si 1.328810e+00 1.376890e+00 1.321710e+00 2.335200e-01 -4.775980e-01 3.610820e-01 -Si 4.038560e+00 4.003050e+00 1.307680e+00 1.199670e-01 2.455470e-01 6.585750e-01 -Si 6.730560e+00 6.690180e+00 1.367450e+00 1.527500e-01 6.797170e-01 -2.290950e-01 -Si 9.492770e+00 9.456640e+00 1.303510e+00 1.192700e-01 6.441850e-01 1.345510e-01 -Si 4.062650e+00 1.406570e+00 4.057450e+00 3.614670e-01 -1.054260e+00 -1.785390e-01 -Si 6.795600e+00 4.020610e+00 4.161320e+00 -4.736750e-02 6.686770e-02 -4.449550e-01 -Si 9.467940e+00 6.813090e+00 4.132430e+00 4.567690e-01 -9.181290e-02 -7.650090e-01 -Si 6.802030e+00 1.354470e+00 6.803130e+00 3.482220e-01 -4.738850e-01 -4.840650e-01 -Si 9.541010e+00 4.102040e+00 6.786730e+00 4.664770e-01 -7.406180e-01 -1.372760e-01 -Si 9.480640e+00 1.410760e+00 9.515080e+00 3.626010e-01 -5.815790e-01 -4.755060e-01 -Si 1.327540e+00 6.739550e+00 1.349390e+00 6.398560e-01 6.416210e-01 6.262460e-01 -Si 4.124500e+00 9.488690e+00 1.349120e+00 -4.246930e-01 5.876880e-03 1.735350e-01 -Si 1.387630e+00 4.060200e+00 4.041230e+00 1.440690e-02 3.742520e-01 4.340150e-01 -Si 4.077210e+00 6.783740e+00 4.118510e+00 -4.898480e-01 2.051020e-01 -5.322080e-01 -Si 6.784380e+00 9.485910e+00 3.991880e+00 -1.815610e-01 2.998270e-01 3.738850e-01 -Si 1.421970e+00 1.340350e+00 6.768800e+00 -4.608700e-01 2.271530e-01 1.543310e-02 -Si 4.110590e+00 4.092410e+00 6.805720e+00 -3.325830e-01 -9.495820e-03 8.753220e-02 -Si 6.819850e+00 6.793680e+00 6.795040e+00 -6.643810e-01 4.499390e-01 -4.370510e-02 -Si 9.511530e+00 9.491280e+00 6.810080e+00 -2.205900e-01 1.253160e-01 -4.904250e-01 -Si 4.079880e+00 1.363650e+00 9.505730e+00 1.979920e-01 -6.114140e-02 3.118180e-01 -Si 6.782850e+00 4.090430e+00 9.479320e+00 1.862370e-01 -9.447650e-02 3.944730e-01 -Si 9.471260e+00 6.767250e+00 9.526070e+00 3.461200e-01 3.736240e-01 -1.606520e-01 -Si 1.331280e+00 9.531150e+00 4.045590e+00 1.561510e-01 -1.623720e-01 -4.288890e-02 -Si 1.381870e+00 6.826630e+00 6.796010e+00 -5.895230e-01 -2.685570e-01 1.548000e-02 -Si 4.035490e+00 9.541080e+00 6.795140e+00 -8.327550e-03 1.544170e-01 -5.873980e-01 -Si 1.290370e+00 4.136440e+00 9.500660e+00 8.275800e-01 -7.355670e-01 -2.585890e-01 -Si 4.056110e+00 6.837910e+00 9.489970e+00 1.080070e-01 -5.643830e-01 2.358950e-01 -Si 6.761090e+00 9.505570e+00 9.499090e+00 2.065030e-01 -2.363320e-02 -2.157930e-01 -Si 1.386280e+00 9.491790e+00 9.541420e+00 -4.188720e-01 -1.557220e-02 -1.300430e-01 -Si 5.465280e+00 1.535680e-02 3.200700e-02 -1.286110e-01 1.031360e-01 -4.226380e-01 -Si 8.138950e+00 2.763800e+00 1.897580e-02 1.831640e-01 5.612110e-02 2.183080e-02 -Si 8.190650e+00 -9.709240e-03 2.710240e+00 3.290340e-02 -1.400980e-01 -3.185240e-01 -Si 7.186060e-03 2.194560e-02 -3.776160e-02 -5.854460e-01 -3.717190e-01 3.903940e-01 -Si 2.650760e+00 2.685850e+00 -4.245160e-02 2.394050e-01 6.620020e-01 -1.726670e-01 -Si 5.365630e+00 5.377920e+00 -1.486020e-02 2.577750e-01 4.346730e-01 -4.475870e-01 -Si 8.090880e+00 8.097420e+00 -1.019840e-02 -2.181120e-01 -7.666970e-02 2.428230e-01 -Si 2.726090e+00 -1.486330e-02 2.656920e+00 -1.147400e-01 6.321990e-01 5.064890e-01 -Si 5.461900e+00 2.700830e+00 2.704570e+00 -1.647390e-01 2.835200e-01 1.035660e-01 -Si 8.076520e+00 5.431050e+00 2.795460e+00 6.804790e-01 -2.546030e-01 -2.320530e-02 -Si 5.460200e+00 -1.685390e-02 5.394140e+00 -6.041850e-01 5.049400e-01 1.495960e-01 -Si 8.248850e+00 2.640430e+00 5.447750e+00 -1.050790e+00 1.041530e+00 3.533400e-01 -Si 8.167670e+00 -1.694660e-02 8.132470e+00 -3.630340e-01 3.445230e-01 6.956090e-01 -Si -3.289050e-02 5.449700e+00 2.458940e-02 -4.678820e-01 -3.837700e-01 4.448370e-02 -Si 2.730660e+00 8.132500e+00 5.348510e-02 -2.678340e-01 3.318310e-02 -4.525500e-01 -Si 2.332870e-02 2.733460e+00 2.720970e+00 -2.683660e-01 -2.390530e-01 -1.343350e-01 -Si 2.745420e+00 5.412290e+00 2.719520e+00 -1.652630e-01 -2.513750e-02 -3.683510e-01 -Si 5.411990e+00 8.089950e+00 2.700330e+00 1.696300e-01 1.780750e-01 1.124830e-01 -Si -1.200450e-02 2.245520e-03 5.446600e+00 4.946020e-01 -5.540830e-02 -1.270370e-01 -Si 2.747710e+00 2.762390e+00 5.419950e+00 -5.283380e-02 -3.832530e-01 2.561550e-01 -Si 5.424720e+00 5.455320e+00 5.444380e+00 5.783420e-01 -4.224040e-01 4.187090e-01 -Si 8.093140e+00 8.205450e+00 5.400890e+00 6.726020e-01 -4.996600e-01 7.367450e-01 -Si 2.702400e+00 1.481540e-02 8.203920e+00 4.242710e-01 -2.539720e-01 -5.972610e-01 -Si 5.468160e+00 2.708430e+00 8.155970e+00 -4.654220e-01 1.189630e-01 -1.963760e-01 -Si 8.186140e+00 5.426450e+00 8.145820e+00 -5.454570e-01 7.502990e-02 -9.488190e-02 -Si -1.251030e-02 8.150390e+00 2.694440e+00 -2.562880e-01 -5.007590e-01 3.059080e-01 -Si 5.966780e-02 5.432040e+00 5.417750e+00 -4.579770e-01 3.499570e-01 1.559330e-01 -Si 2.671010e+00 8.171740e+00 5.426470e+00 5.988570e-01 2.319950e-01 -8.404440e-02 -Si 4.397920e-02 2.678930e+00 8.115060e+00 -5.398770e-01 7.715210e-01 2.560180e-01 -Si 2.717120e+00 5.465870e+00 8.139750e+00 -4.684240e-02 -1.882000e-01 2.076160e-01 -Si 5.373040e+00 8.194990e+00 8.099380e+00 8.729890e-01 -5.605800e-01 4.780370e-01 -Si -1.663460e-02 8.146930e+00 8.178940e+00 3.420720e-01 -1.855760e-01 7.156540e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965530e+02 stress="3.926669e+00 -5.548054e+01 -1.898299e+02 1.000565e+03 -1.406847e+03 -1.826422e+03" pbc="T T T" -Si 6.838180e+00 1.365570e+00 1.373030e+00 -1.137880e-01 4.295940e-02 -1.194170e-01 -Si 9.473860e+00 4.107170e+00 1.419830e+00 1.906360e-01 -7.556950e-03 -1.527950e-01 -Si 9.536510e+00 1.361730e+00 4.076210e+00 3.521370e-01 -6.477110e-01 -4.953700e-01 -Si 1.331800e+00 1.374770e+00 1.324740e+00 2.369610e-01 -3.966000e-01 3.756820e-01 -Si 4.035180e+00 4.008790e+00 1.315990e+00 1.904990e-01 1.486750e-01 4.885410e-01 -Si 6.747120e+00 6.687940e+00 1.360880e+00 -5.037040e-02 8.323140e-01 -1.354520e-01 -Si 9.507070e+00 9.441830e+00 1.315130e+00 -8.163540e-02 1.040550e+00 -2.064130e-01 -Si 4.062750e+00 1.395070e+00 4.063250e+00 3.392380e-01 -7.919930e-01 -2.243800e-01 -Si 6.794830e+00 4.024950e+00 4.144430e+00 -4.377250e-02 4.775510e-02 -1.772270e-01 -Si 9.472710e+00 6.809820e+00 4.130370e+00 4.497170e-01 4.563080e-02 -8.071930e-01 -Si 6.796310e+00 1.356970e+00 6.813160e+00 3.855580e-01 -4.096780e-01 -6.702800e-01 -Si 9.541140e+00 4.110300e+00 6.809360e+00 4.339470e-01 -9.595250e-01 -6.577310e-01 -Si 9.469890e+00 1.412300e+00 9.513960e+00 6.562900e-01 -6.903480e-01 -5.297000e-01 -Si 1.321290e+00 6.738370e+00 1.347980e+00 5.926850e-01 6.286550e-01 8.014610e-01 -Si 4.129590e+00 9.489790e+00 1.341160e+00 -5.870330e-01 1.105070e-01 4.250680e-01 -Si 1.391120e+00 4.072250e+00 4.027410e+00 5.421590e-02 1.411320e-01 7.310640e-01 -Si 4.072030e+00 6.777200e+00 4.131080e+00 -4.109560e-01 2.444890e-01 -8.153660e-01 -Si 6.785520e+00 9.488640e+00 3.994600e+00 -3.784910e-01 2.670720e-01 3.408440e-01 -Si 1.416050e+00 1.348570e+00 6.759850e+00 -3.265120e-01 -1.623900e-02 2.392570e-01 -Si 4.114170e+00 4.102450e+00 6.794490e+00 -4.562030e-01 -3.226940e-01 3.780990e-01 -Si 6.823170e+00 6.782450e+00 6.798170e+00 -7.857260e-01 6.530550e-01 -2.119870e-01 -Si 9.519600e+00 9.485250e+00 6.816640e+00 -4.474850e-01 2.141170e-01 -6.604530e-01 -Si 4.088670e+00 1.373940e+00 9.496190e+00 1.433030e-02 -3.782790e-01 5.519410e-01 -Si 6.777110e+00 4.085610e+00 9.490220e+00 3.640710e-01 -1.164640e-01 2.191460e-01 -Si 9.473940e+00 6.778230e+00 9.528840e+00 2.519470e-01 1.300590e-01 -3.219770e-01 -Si 1.332550e+00 9.533270e+00 4.038490e+00 1.055170e-01 -1.852130e-01 8.926240e-02 -Si 1.378910e+00 6.812670e+00 6.797890e+00 -5.489430e-01 -5.077750e-02 -7.630160e-02 -Si 4.046400e+00 9.546510e+00 6.802410e+00 -3.438730e-01 -2.474030e-02 -8.291860e-01 -Si 1.287400e+00 4.126300e+00 9.502870e+00 1.006000e+00 -5.303120e-01 -2.753790e-01 -Si 4.057370e+00 6.830070e+00 9.470350e+00 1.549170e-01 -3.493730e-01 7.454740e-01 -Si 6.762750e+00 9.501550e+00 9.507660e+00 2.106330e-01 8.254300e-02 -3.543180e-01 -Si 1.377770e+00 9.503010e+00 9.545290e+00 -2.466280e-01 -3.773200e-01 -1.633290e-01 -Si 5.470060e+00 1.712130e-02 3.240930e-02 -2.585450e-01 1.411660e-01 -5.671160e-01 -Si 8.155930e+00 2.765700e+00 1.128630e-02 -3.198570e-01 -5.492910e-02 1.833830e-01 -Si 8.183470e+00 -2.240290e-02 2.698910e+00 1.747310e-01 1.264080e-01 -1.280570e-01 -Si 1.619920e-02 2.213780e-02 -4.065370e-02 -8.893490e-01 -3.127270e-01 5.534030e-01 -Si 2.656090e+00 2.682110e+00 -4.081260e-02 2.262870e-01 7.254970e-01 -1.587870e-01 -Si 5.377190e+00 5.372930e+00 -8.174120e-03 2.281390e-02 5.674110e-01 -5.472160e-01 -Si 8.099430e+00 8.104260e+00 -8.312190e-03 -1.930210e-01 -1.610070e-01 2.811320e-01 -Si 2.724140e+00 -6.893940e-03 2.669680e+00 1.937940e-02 4.174190e-01 2.017390e-01 -Si 5.448200e+00 2.704560e+00 2.709310e+00 -8.316510e-02 1.768940e-01 5.577010e-02 -Si 8.082860e+00 5.439660e+00 2.791150e+00 6.506100e-01 -3.858330e-01 -5.796570e-02 -Si 5.453110e+00 -2.686930e-03 5.400120e+00 -3.657250e-01 2.465810e-01 1.432910e-01 -Si 8.250220e+00 2.632580e+00 5.440290e+00 -1.159760e+00 1.375180e+00 6.596000e-01 -Si 8.159150e+00 -1.148150e-02 8.130470e+00 -2.610030e-01 1.417190e-01 7.748310e-01 -Si -3.718990e-02 5.445000e+00 2.356230e-02 -4.208720e-01 -2.718020e-01 -3.878990e-02 -Si 2.724370e+00 8.130680e+00 6.839280e-02 -1.606120e-01 2.336450e-02 -8.987100e-01 -Si 2.902290e-02 2.741660e+00 2.723710e+00 -5.005160e-01 -2.917680e-01 -2.780190e-01 -Si 2.748590e+00 5.409120e+00 2.716720e+00 -2.403910e-01 2.044050e-01 -3.539780e-01 -Si 5.407170e+00 8.087920e+00 2.695670e+00 3.105230e-01 1.042210e-01 2.140510e-01 -Si -9.568520e-03 -3.161660e-03 5.446680e+00 4.433770e-01 1.682280e-02 -1.368950e-01 -Si 2.752390e+00 2.752370e+00 5.416610e+00 -1.531970e-01 -6.918710e-02 1.577470e-01 -Si 5.414940e+00 5.450340e+00 5.449300e+00 8.873800e-01 -3.623540e-01 2.371110e-01 -Si 8.095800e+00 8.200580e+00 5.391280e+00 6.893750e-01 -4.927570e-01 9.707570e-01 -Si 2.701760e+00 4.954560e-03 8.209860e+00 4.108770e-01 9.503830e-02 -7.525920e-01 -Si 5.464690e+00 2.704700e+00 8.163990e+00 -4.151850e-01 4.155770e-01 -4.201340e-01 -Si 8.178380e+00 5.420450e+00 8.140530e+00 -4.723030e-01 2.245930e-01 3.173490e-01 -Si -1.982710e-02 8.166040e+00 2.694090e+00 4.705910e-03 -9.285470e-01 4.083960e-01 -Si 5.833910e-02 5.433060e+00 5.415370e+00 -4.666030e-01 2.309410e-01 2.344500e-01 -Si 2.663640e+00 8.160820e+00 5.417980e+00 7.100940e-01 4.687450e-01 2.197350e-01 -Si 4.450420e-02 2.681660e+00 8.118090e+00 -6.169010e-01 6.677850e-01 2.768060e-01 -Si 2.722460e+00 5.474650e+00 8.139220e+00 -2.185780e-01 -5.623570e-01 1.449990e-01 -Si 5.372560e+00 8.200180e+00 8.095590e+00 1.043330e+00 -7.005920e-01 5.351180e-01 -Si -1.484890e-02 8.144020e+00 8.171760e+00 4.342090e-01 -1.505990e-01 2.670030e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965590e+02 stress="-1.847430e+02 -3.107390e+02 -3.795841e+02 6.208957e+02 -1.198562e+03 -1.513191e+03" pbc="T T T" -Si 6.821890e+00 1.368850e+00 1.370670e+00 1.802000e-01 1.259090e-01 -1.265510e-01 -Si 9.465380e+00 4.111560e+00 1.403620e+00 4.063820e-01 -1.249690e-01 1.377200e-01 -Si 9.534630e+00 1.359490e+00 4.082090e+00 3.020320e-01 -6.832560e-01 -6.779380e-01 -Si 1.336780e+00 1.369320e+00 1.330920e+00 1.838380e-01 -2.150990e-01 2.912620e-01 -Si 4.033430e+00 4.015850e+00 1.328420e+00 2.587010e-01 1.068320e-01 2.138510e-01 -Si 6.763270e+00 6.692740e+00 1.353180e+00 -2.202760e-01 8.246900e-01 1.365120e-02 -Si 9.520650e+00 9.435750e+00 1.325060e+00 -3.007740e-01 1.166590e+00 -4.304490e-01 -Si 4.065710e+00 1.376890e+00 4.067170e+00 2.515570e-01 -3.501980e-01 -2.140110e-01 -Si 6.793690e+00 4.029730e+00 4.126020e+00 -3.353980e-02 6.572510e-02 8.389390e-02 -Si 9.481280e+00 6.806900e+00 4.121510e+00 3.512700e-01 1.169740e-01 -6.692920e-01 -Si 6.793830e+00 1.356040e+00 6.817540e+00 3.119710e-01 -2.313040e-01 -6.871490e-01 -Si 9.544880e+00 4.110490e+00 6.826470e+00 2.337120e-01 -9.366120e-01 -1.003350e+00 -Si 9.464680e+00 1.408020e+00 9.508390e+00 8.145860e-01 -6.486450e-01 -4.314660e-01 -Si 1.320050e+00 6.742520e+00 1.353310e+00 4.315580e-01 5.072220e-01 7.598970e-01 -Si 4.129680e+00 9.491830e+00 1.336770e+00 -6.763990e-01 2.066840e-01 5.675330e-01 -Si 1.395040e+00 4.085510e+00 4.019780e+00 2.972990e-02 -1.073310e-01 9.036120e-01 -Si 4.063410e+00 6.772710e+00 4.136750e+00 -2.025830e-01 2.063940e-01 -9.480670e-01 -Si 6.783500e+00 9.493630e+00 4.000280e+00 -4.455020e-01 1.842120e-01 3.507790e-01 -Si 1.407320e+00 1.356700e+00 6.752950e+00 -1.878220e-01 -1.893770e-01 4.662990e-01 -Si 4.113890e+00 4.109760e+00 6.786440e+00 -5.189530e-01 -5.653900e-01 5.725500e-01 -Si 6.819880e+00 6.776720e+00 6.799520e+00 -7.210850e-01 6.996200e-01 -3.068380e-01 -Si 9.523920e+00 9.481060e+00 6.817680e+00 -5.494240e-01 3.000300e-01 -6.295640e-01 -Si 4.097560e+00 1.381070e+00 9.491280e+00 -1.919260e-01 -5.689070e-01 6.311500e-01 -Si 6.774430e+00 4.079820e+00 9.502960e+00 4.397610e-01 -1.112820e-01 -5.379260e-04 -Si 9.478730e+00 6.790320e+00 9.528890e+00 9.608720e-02 -1.327570e-01 -4.098350e-01 -Si 1.334740e+00 9.533800e+00 4.032150e+00 7.943680e-02 -2.099320e-01 2.133610e-01 -Si 1.371330e+00 6.798280e+00 6.799120e+00 -3.741360e-01 1.794430e-01 -1.490630e-01 -Si 4.054480e+00 9.551700e+00 6.802700e+00 -4.969500e-01 -2.442160e-01 -8.774180e-01 -Si 1.292910e+00 4.111660e+00 9.502770e+00 9.661190e-01 -2.386300e-01 -2.260990e-01 -Si 4.059930e+00 6.819250e+00 9.457010e+00 1.651440e-01 -9.947160e-02 1.080830e+00 -Si 6.766200e+00 9.498210e+00 9.513280e+00 1.911310e-01 1.520160e-01 -3.782250e-01 -Si 1.367150e+00 9.511090e+00 9.547760e+00 -4.466300e-02 -6.081150e-01 -2.010240e-01 -Si 5.472640e+00 2.003820e-02 2.803550e-02 -3.498500e-01 9.601660e-02 -5.799030e-01 -Si 8.170250e+00 2.767090e+00 5.129010e-03 -6.972120e-01 -2.258140e-01 2.850670e-01 -Si 8.177730e+00 -3.402030e-02 2.686510e+00 2.320720e-01 3.796710e-01 8.660260e-02 -Si 1.773380e-02 1.967750e-02 -3.887860e-02 -9.710220e-01 -2.073530e-01 5.973180e-01 -Si 2.663380e+00 2.684480e+00 -4.046170e-02 2.328440e-01 6.205690e-01 -3.977540e-02 -Si 5.388970e+00 5.372740e+00 -6.073770e-03 -1.634860e-01 5.971190e-01 -4.878600e-01 -Si 8.106390e+00 8.109800e+00 -4.070680e-03 -8.622990e-02 -1.344980e-01 2.373530e-01 -Si 2.722340e+00 4.577580e-03 2.684170e+00 1.302150e-01 8.756310e-02 -9.324390e-02 -Si 5.433810e+00 2.709770e+00 2.714530e+00 2.184470e-02 7.465430e-03 1.352220e-02 -Si 8.094720e+00 5.445020e+00 2.786310e+00 5.087970e-01 -4.299110e-01 -1.483160e-01 -Si 5.442920e+00 1.354810e-02 5.407300e+00 -6.903250e-02 -8.070730e-02 1.005710e-01 -Si 8.241790e+00 2.636330e+00 5.438320e+00 -1.055500e+00 1.418800e+00 7.383580e-01 -Si 8.148450e+00 -4.824960e-03 8.134970e+00 -8.960740e-02 -9.678590e-02 6.497060e-01 -Si -4.496400e-02 5.438020e+00 2.220200e-02 -1.790920e-01 -1.027660e-01 -1.222180e-01 -Si 2.716710e+00 8.129080e+00 7.570660e-02 -2.868840e-02 2.496970e-02 -1.170650e+00 -Si 3.051030e-02 2.747390e+00 2.724110e+00 -6.047000e-01 -3.025470e-01 -3.591590e-01 -Si 2.749710e+00 5.407680e+00 2.710960e+00 -2.933770e-01 3.889040e-01 -2.427410e-01 -Si 5.404950e+00 8.086810e+00 2.692820e+00 3.697050e-01 7.581400e-02 2.813150e-01 -Si -3.369700e-03 -8.441880e-03 5.445590e+00 3.289450e-01 6.494630e-02 -1.417590e-01 -Si 2.755780e+00 2.741710e+00 5.414620e+00 -2.129330e-01 1.738080e-01 3.944320e-02 -Si 5.412620e+00 5.442300e+00 5.456190e+00 9.611300e-01 -2.286140e-01 -2.643670e-02 -Si 8.104280e+00 8.191510e+00 5.389840e+00 5.717420e-01 -4.269040e-01 9.692620e-01 -Si 2.704590e+00 -4.120350e-03 8.209430e+00 3.062480e-01 4.018350e-01 -7.846690e-01 -Si 5.457730e+00 2.704430e+00 8.168470e+00 -2.715040e-01 5.647020e-01 -5.582540e-01 -Si 8.166650e+00 5.416340e+00 8.137860e+00 -3.012100e-01 3.268280e-01 5.806620e-01 -Si -2.709710e-02 8.173910e+00 2.697180e+00 2.746440e-01 -1.091110e+00 4.056010e-01 -Si 5.303200e-02 5.436040e+00 5.414960e+00 -4.342680e-01 7.053820e-02 2.411910e-01 -Si 2.662260e+00 8.153830e+00 5.411320e+00 6.626470e-01 5.852030e-01 4.486630e-01 -Si 3.984460e-02 2.690030e+00 8.123460e+00 -5.356900e-01 4.298510e-01 2.443040e-01 -Si 2.725950e+00 5.478690e+00 8.139920e+00 -3.466730e-01 -8.174520e-01 6.027260e-02 -Si 5.380870e+00 8.199460e+00 8.096340e+00 9.614760e-01 -6.912730e-01 5.113420e-01 -Si -9.425690e-03 8.139860e+00 8.166780e+00 3.985810e-01 -5.571520e-02 3.449070e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967334e+02 stress="-2.806364e+02 -4.199647e+02 -4.410892e+02 2.203438e+01 -5.666099e+02 -6.849754e+02" pbc="T T T" -Si 6.807080e+00 1.373180e+00 1.367240e+00 3.820440e-01 1.581540e-01 -1.116680e-01 -Si 9.460320e+00 4.114860e+00 1.388540e+00 5.258830e-01 -2.641640e-01 3.440750e-01 -Si 9.535260e+00 1.351530e+00 4.082290e+00 1.241690e-01 -5.117770e-01 -6.579460e-01 -Si 1.343310e+00 1.362070e+00 1.339560e+00 8.248790e-02 2.591830e-02 1.256090e-01 -Si 4.033890e+00 4.023860e+00 1.342660e+00 3.072930e-01 1.239070e-01 -1.023120e-01 -Si 6.777570e+00 6.704510e+00 1.345620e+00 -3.341000e-01 6.619260e-01 1.839500e-01 -Si 9.531670e+00 9.439490e+00 1.331420e+00 -4.990480e-01 1.006930e+00 -4.783760e-01 -Si 4.070810e+00 1.355760e+00 4.069270e+00 1.172920e-01 1.656100e-01 -1.584530e-01 -Si 6.792270e+00 4.035080e+00 4.108280e+00 -1.555430e-02 1.054170e-01 2.859440e-01 -Si 9.492810e+00 6.804920e+00 4.107020e+00 1.757720e-01 1.036110e-01 -3.745430e-01 -Si 6.793960e+00 1.353170e+00 6.816150e+00 1.569990e-01 1.613470e-02 -5.405640e-01 -Si 9.550540e+00 4.102810e+00 6.835140e+00 -8.556200e-02 -6.712440e-01 -1.096680e+00 -Si 9.466330e+00 1.398270e+00 9.499220e+00 7.901050e-01 -4.711040e-01 -1.964950e-01 -Si 1.322480e+00 6.750970e+00 1.364990e+00 2.155320e-01 3.110230e-01 4.834850e-01 -Si 4.124040e+00 9.495610e+00 1.337140e+00 -6.606850e-01 2.458320e-01 5.568700e-01 -Si 1.399150e+00 4.097870e+00 4.019790e+00 -6.846660e-02 -3.236380e-01 9.086100e-01 -Si 4.053120e+00 6.769950e+00 4.134410e+00 8.877800e-02 1.226350e-01 -9.018600e-01 -Si 6.777780e+00 9.500170e+00 4.008990e+00 -3.480220e-01 5.392050e-02 3.852240e-01 -Si 1.396970e+00 1.363280e+00 6.750010e+00 -6.606550e-02 -2.540390e-01 6.277400e-01 -Si 4.109200e+00 4.112300e+00 6.783190e+00 -5.017530e-01 -6.832800e-01 6.111590e-01 -Si 6.810520e+00 6.776890e+00 6.798310e+00 -4.794700e-01 5.837840e-01 -2.977650e-01 -Si 9.523630e+00 9.479430e+00 6.813440e+00 -5.059940e-01 3.597000e-01 -4.154050e-01 -Si 4.104820e+00 1.383440e+00 9.491660e+00 -3.786460e-01 -5.887790e-01 5.299070e-01 -Si 6.775430e+00 4.073100e+00 9.515710e+00 3.904010e-01 -6.215430e-02 -2.191750e-01 -Si 9.484340e+00 6.801300e+00 9.525500e+00 -7.184590e-02 -3.568470e-01 -3.950730e-01 -Si 1.337630e+00 9.532520e+00 4.027620e+00 8.932890e-02 -2.361600e-01 3.171400e-01 -Si 1.360610e+00 6.785410e+00 6.799100e+00 -1.069270e-01 3.746700e-01 -1.865430e-01 -Si 4.058450e+00 9.554810e+00 6.795610e+00 -4.375600e-01 -4.404700e-01 -7.056050e-01 -Si 1.306570e+00 4.095000e+00 9.500770e+00 7.100410e-01 7.925380e-02 -1.176220e-01 -Si 4.063890e+00 6.807560e+00 9.452770e+00 1.333940e-01 1.236730e-01 1.164650e+00 -Si 6.771280e+00 9.496140e+00 9.515720e+00 1.526710e-01 1.672910e-01 -2.931480e-01 -Si 1.356150e+00 9.514090e+00 9.548500e+00 1.512530e-01 -6.431680e-01 -2.408550e-01 -Si 5.472260e+00 2.372720e-02 1.879130e-02 -3.827210e-01 -2.208430e-02 -4.395160e-01 -Si 8.178740e+00 2.766520e+00 1.364190e-03 -8.594380e-01 -4.081150e-01 3.087500e-01 -Si 8.173900e+00 -4.242270e-02 2.674830e+00 1.840640e-01 5.690150e-01 2.819590e-01 -Si 1.111100e-02 1.545170e-02 -3.206880e-02 -7.990670e-01 -8.062680e-02 5.085150e-01 -Si 2.672670e+00 2.692070e+00 -4.040470e-02 2.417010e-01 3.750570e-01 1.456970e-01 -Si 5.399420e+00 5.377590e+00 -8.065720e-03 -2.563230e-01 5.172570e-01 -2.921680e-01 -Si 8.112620e+00 8.114250e+00 2.149910e-03 5.747360e-02 -1.523790e-02 1.110970e-01 -Si 2.721610e+00 1.677920e-02 2.697920e+00 1.820550e-01 -2.726310e-01 -3.115620e-01 -Si 5.419620e+00 2.715030e+00 2.719870e+00 1.548500e-01 -1.704000e-01 -2.425130e-02 -Si 8.110880e+00 5.446750e+00 2.780180e+00 2.808110e-01 -3.835060e-01 -2.604130e-01 -Si 5.432110e+00 2.908700e-02 5.415320e+00 2.052300e-01 -4.117480e-01 2.657900e-02 -Si 8.224440e+00 2.652040e+00 5.442520e+00 -7.550670e-01 1.138190e+00 5.655120e-01 -Si 8.137010e+00 1.020860e-03 8.144930e+00 1.246930e-01 -3.064970e-01 3.493480e-01 -Si -5.417840e-02 5.430170e+00 1.981090e-02 1.983150e-01 8.710800e-02 -1.795560e-01 -Si 2.708800e+00 8.127700e+00 7.314790e-02 1.017610e-01 4.125340e-02 -1.189260e+00 -Si 2.691920e-02 2.750530e+00 2.721500e+00 -5.489190e-01 -2.845570e-01 -3.448130e-01 -Si 2.748330e+00 5.409500e+00 2.703170e+00 -3.175220e-01 4.728340e-01 -5.567980e-02 -Si 5.405850e+00 8.086400e+00 2.692360e+00 3.337650e-01 1.098440e-01 3.027160e-01 -Si 5.619180e-03 -1.318190e-02 5.443290e+00 1.653840e-01 8.879610e-02 -1.353350e-01 -Si 2.757370e+00 2.732450e+00 5.412990e+00 -2.340700e-01 2.956890e-01 -4.252510e-02 -Si 5.418370e+00 5.432320e+00 5.462840e+00 7.767350e-01 -4.725860e-02 -3.065040e-01 -Si 8.117580e+00 8.178830e+00 5.396560e+00 3.329830e-01 -2.935920e-01 7.322900e-01 -Si 2.710000e+00 -9.835420e-03 8.202360e+00 1.384110e-01 5.815360e-01 -6.803150e-01 -Si 5.448470e+00 2.708880e+00 8.168250e+00 -6.940140e-02 5.208140e-01 -5.688630e-01 -Si 8.152370e+00 5.414980e+00 8.140010e+00 -6.390070e-02 3.556660e-01 6.186310e-01 -Si -3.204800e-02 8.172630e+00 2.703670e+00 4.891110e-01 -9.581140e-01 2.949060e-01 -Si 4.403080e-02 5.439620e+00 5.416560e+00 -3.521340e-01 -9.026010e-02 1.784220e-01 -Si 2.666470e+00 8.151760e+00 5.408410e+00 4.778460e-01 5.486010e-01 5.385070e-01 -Si 3.068750e-02 2.702030e+00 8.130890e+00 -3.111400e-01 1.084200e-01 1.488590e-01 -Si 2.726520e+00 5.475850e+00 8.141140e+00 -3.946290e-01 -8.808860e-01 -1.745540e-02 -Si 5.397260e+00 8.192900e+00 8.101420e+00 6.354630e-01 -5.390510e-01 4.127360e-01 -Si -6.749940e-04 8.135240e+00 8.164660e+00 2.299360e-01 7.191930e-02 2.894240e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969487e+02 stress="-3.025541e+02 -3.905062e+02 -3.988224e+02 -5.797874e+02 2.842733e+02 4.504390e+02" pbc="T T T" -Si 6.795450e+00 1.378810e+00 1.362870e+00 4.532330e-01 1.080190e-01 -6.759070e-02 -Si 9.459700e+00 4.115900e+00 1.376320e+00 5.318550e-01 -3.899810e-01 4.200100e-01 -Si 9.536890e+00 1.339310e+00 4.076980e+00 -1.320110e-01 -1.604800e-01 -4.445590e-01 -Si 1.350530e+00 1.355030e+00 1.349240e+00 -4.305390e-02 2.639390e-01 -8.019570e-02 -Si 4.036960e+00 4.032970e+00 1.356040e+00 3.221790e-01 1.803180e-01 -3.843340e-01 -Si 6.789040e+00 6.721890e+00 1.339620e+00 -3.790100e-01 3.889100e-01 3.340930e-01 -Si 9.538440e+00 9.451720e+00 1.333800e+00 -6.318610e-01 6.269060e-01 -3.436170e-01 -Si 4.076900e+00 1.336010e+00 4.070040e+00 -3.479660e-02 6.293770e-01 -7.836770e-02 -Si 6.790720e+00 4.041350e+00 4.092930e+00 1.245150e-02 1.466150e-01 3.889080e-01 -Si 9.505820e+00 6.803770e+00 4.089370e+00 -4.287160e-02 1.594640e-02 6.902770e-03 -Si 6.795420e+00 1.350440e+00 6.810190e+00 -3.175210e-02 2.611320e-01 -2.773060e-01 -Si 9.555440e+00 4.089490e+00 6.834580e+00 -4.437940e-01 -2.236710e-01 -9.275800e-01 -Si 9.474630e+00 1.384530e+00 9.488420e+00 5.775160e-01 -2.090720e-01 1.206810e-01 -Si 1.326770e+00 6.762070e+00 1.380690e+00 7.462450e-03 8.396230e-02 2.196510e-02 -Si 4.112810e+00 9.501430e+00 1.342180e+00 -5.260540e-01 1.963660e-01 3.890880e-01 -Si 1.402630e+00 4.107490e+00 4.027480e+00 -2.244590e-01 -4.739750e-01 7.383590e-01 -Si 4.043590e+00 6.768250e+00 4.124450e+00 3.918330e-01 3.549620e-02 -6.844320e-01 -Si 6.769170e+00 9.507150e+00 4.020990e+00 -9.899940e-02 -1.085650e-01 4.055020e-01 -Si 1.386040e+00 1.367760e+00 6.752370e+00 2.934680e-02 -2.138250e-01 6.631740e-01 -Si 4.100270e+00 4.109090e+00 6.785060e+00 -3.977750e-01 -6.538070e-01 4.753810e-01 -Si 6.797130e+00 6.781970e+00 6.794620e+00 -1.125670e-01 3.368520e-01 -1.861810e-01 -Si 9.519080e+00 9.480850e+00 6.805710e+00 -3.331060e-01 3.668190e-01 -9.176750e-02 -Si 4.108870e+00 1.380870e+00 9.496480e+00 -5.027820e-01 -4.461850e-01 2.786000e-01 -Si 6.779700e+00 4.065870e+00 9.526600e+00 2.313820e-01 3.104480e-02 -3.959620e-01 -Si 9.489370e+00 6.809270e+00 9.518790e+00 -1.995720e-01 -4.965260e-01 -2.775130e-01 -Si 1.341320e+00 9.529220e+00 4.025800e+00 1.285580e-01 -2.534900e-01 3.890400e-01 -Si 1.348980e+00 6.775700e+00 6.797510e+00 1.876700e-01 4.950350e-01 -1.807500e-01 -Si 4.058780e+00 9.554190e+00 6.782600e+00 -2.017590e-01 -5.609990e-01 -3.381720e-01 -Si 1.326210e+00 4.078990e+00 9.497780e+00 3.024840e-01 3.596570e-01 2.921770e-02 -Si 4.068960e+00 6.796880e+00 9.458340e+00 6.438310e-02 2.685540e-01 9.762380e-01 -Si 6.777660e+00 9.495470e+00 9.515690e+00 1.013220e-01 1.310810e-01 -1.367310e-01 -Si 1.346420e+00 9.511710e+00 9.547170e+00 3.092290e-01 -4.746890e-01 -2.783860e-01 -Si 5.468640e+00 2.719930e-02 5.866490e-03 -3.544310e-01 -1.778210e-01 -1.683300e-01 -Si 8.180020e+00 2.762490e+00 1.931940e-04 -7.817730e-01 -5.431880e-01 2.516830e-01 -Si 8.171590e+00 -4.601110e-02 2.665540e+00 3.957990e-02 6.564520e-01 4.299850e-01 -Si -2.218410e-03 1.052670e-02 -2.097090e-02 -4.095570e-01 3.692930e-02 3.091530e-01 -Si 2.684020e+00 2.702840e+00 -3.908960e-02 2.310730e-01 5.646250e-02 3.405080e-01 -Si 5.407750e+00 5.386830e+00 -1.250750e-02 -2.404820e-01 3.507240e-01 -1.359990e-02 -Si 8.119340e+00 8.118590e+00 9.284480e-03 1.866480e-01 1.431140e-01 -7.082170e-02 -Si 2.722390e+00 2.668720e-02 2.709080e+00 1.548470e-01 -5.660810e-01 -4.136310e-01 -Si 5.406780e+00 2.718870e+00 2.725000e+00 3.071940e-01 -2.967750e-01 -6.192680e-02 -Si 8.129420e+00 5.445240e+00 2.771830e+00 8.626420e-03 -2.640940e-01 -3.540190e-01 -Si 5.423010e+00 4.114000e-02 5.423560e+00 3.942760e-01 -6.723880e-01 -6.356890e-02 -Si 8.200700e+00 2.677320e+00 5.451420e+00 -3.157930e-01 5.796300e-01 1.829960e-01 -Si 8.126630e+00 4.298220e-03 8.157820e+00 3.368120e-01 -4.271030e-01 -4.778150e-02 -Si -6.166630e-02 5.423050e+00 1.590930e-02 6.076280e-01 2.587810e-01 -1.929630e-01 -Si 2.701750e+00 8.126680e+00 6.057140e-02 2.053630e-01 7.293470e-02 -9.350880e-01 -Si 1.872000e-02 2.751250e+00 2.716000e+00 -3.452360e-01 -2.493910e-01 -2.227780e-01 -Si 2.744250e+00 5.415290e+00 2.694920e+00 -3.088110e-01 4.289100e-01 1.652240e-01 -Si 5.409540e+00 8.086970e+00 2.694460e+00 2.164510e-01 2.045110e-01 2.758160e-01 -Si 1.600890e-02 -1.716960e-02 5.439840e+00 -2.557380e-02 9.830850e-02 -1.118270e-01 -Si 2.756970e+00 2.725640e+00 5.411050e+00 -2.312310e-01 2.880630e-01 -4.805240e-02 -Si 5.430630e+00 5.421950e+00 5.466900e+00 3.724420e-01 1.457980e-01 -5.291710e-01 -Si 8.133690e+00 8.163680e+00 5.409440e+00 2.142720e-02 -9.432010e-02 3.244020e-01 -Si 2.716580e+00 -1.068320e-02 8.189520e+00 -5.210480e-02 5.843590e-01 -4.590540e-01 -Si 5.438620e+00 2.717660e+00 8.163240e+00 1.392190e-01 2.962000e-01 -4.402370e-01 -Si 8.137560e+00 5.416630e+00 8.147310e+00 1.927350e-01 3.025710e-01 4.225340e-01 -Si -3.287580e-02 8.163280e+00 2.712630e+00 5.953410e-01 -5.795510e-01 1.009030e-01 -Si 3.204050e-02 5.442460e+00 5.419670e+00 -2.211790e-01 -2.138540e-01 7.167770e-02 -Si 2.674730e+00 8.154290e+00 5.410000e+00 2.171200e-01 3.610600e-01 4.669020e-01 -Si 1.891810e-02 2.714950e+00 8.139560e+00 -3.721600e-03 -2.279040e-01 7.575580e-03 -Si 2.723780e+00 5.465600e+00 8.142240e+00 -3.470690e-01 -7.291890e-01 -6.267080e-02 -Si 5.418980e+00 8.181790e+00 8.110010e+00 1.331440e-01 -2.825720e-01 2.574590e-01 -Si 9.979220e-03 8.131240e+00 8.164960e+00 -3.764630e-02 1.986570e-01 1.249880e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.970255e+02 stress="-3.639355e+02 -3.762459e+02 -4.103029e+02 -9.791562e+02 1.070969e+03 1.582040e+03" pbc="T T T" -Si 6.787620e+00 1.385310e+00 1.357930e+00 3.913410e-01 -2.902960e-02 1.037840e-03 -Si 9.463580e+00 4.113630e+00 1.367600e+00 4.427450e-01 -4.698910e-01 3.568960e-01 -Si 9.537390e+00 1.325770e+00 4.067950e+00 -3.953340e-01 2.891730e-01 -9.984800e-02 -Si 1.357380e+00 1.350220e+00 1.358240e+00 -1.600430e-01 4.333620e-01 -2.703440e-01 -Si 4.042770e+00 4.043630e+00 1.366200e+00 2.956590e-01 2.381640e-01 -5.619850e-01 -Si 6.797320e+00 6.742580e+00 1.336450e+00 -3.550840e-01 7.819470e-02 4.258370e-01 -Si 9.539860e+00 9.469260e+00 1.333320e+00 -6.590180e-01 1.465250e-01 -7.092310e-02 -Si 4.082700e+00 1.321550e+00 4.070130e+00 -1.742090e-01 9.315970e-01 4.954040e-03 -Si 6.789280e+00 4.048860e+00 4.080840e+00 4.980270e-02 1.675650e-01 3.766240e-01 -Si 9.518460e+00 6.802740e+00 4.071770e+00 -2.600480e-01 -1.108540e-01 3.753130e-01 -Si 6.796620e+00 1.349890e+00 6.801880e+00 -1.953840e-01 4.237960e-01 2.621950e-02 -Si 9.556560e+00 4.074300e+00 6.826200e+00 -7.440240e-01 2.873830e-01 -5.595860e-01 -Si 9.487790e+00 1.369000e+00 9.478660e+00 2.262290e-01 6.516200e-02 4.370110e-01 -Si 1.331170e+00 6.773900e+00 1.396520e+00 -1.385760e-01 -1.243650e-01 -5.121860e-01 -Si 4.097140e+00 9.508880e+00 1.350480e+00 -2.863070e-01 5.521370e-02 1.075910e-01 -Si 1.404180e+00 4.113100e+00 4.041400e+00 -3.992590e-01 -5.434840e-01 4.257550e-01 -Si 4.037390e+00 6.766880e+00 4.108690e+00 6.267580e-01 -1.341730e-02 -3.424730e-01 -Si 6.759780e+00 9.513200e+00 4.036440e+00 2.403390e-01 -2.716070e-01 3.689350e-01 -Si 1.375340e+00 1.370450e+00 6.760320e+00 1.003260e-01 -1.100190e-01 5.424090e-01 -Si 4.087970e+00 4.100350e+00 6.790920e+00 -2.157180e-01 -4.888240e-01 1.965710e-01 -Si 6.782810e+00 6.789900e+00 6.789380e+00 2.890250e-01 2.172750e-02 -1.260650e-02 -Si 9.511730e+00 9.485370e+00 6.797200e+00 -7.974180e-02 3.050590e-01 2.325780e-01 -Si 4.108670e+00 1.374540e+00 9.503640e+00 -5.317590e-01 -1.946110e-01 -5.019780e-02 -Si 6.785920e+00 4.058940e+00 9.534150e+00 1.057620e-02 1.489730e-01 -5.001940e-01 -Si 9.492740e+00 6.813050e+00 9.509750e+00 -2.475270e-01 -5.287180e-01 -8.631580e-02 -Si 1.346120e+00 9.523760e+00 4.027290e+00 1.751100e-01 -2.454860e-01 4.180980e-01 -Si 1.338940e+00 6.770180e+00 6.794400e+00 4.374720e-01 5.180350e-01 -1.323150e-01 -Si 4.057450e+00 9.548830e+00 6.766770e+00 1.171420e-01 -5.773950e-01 1.459440e-01 -Si 1.348420e+00 4.066000e+00 9.495050e+00 -1.479690e-01 5.404630e-01 1.822680e-01 -Si 4.074570e+00 6.788420e+00 9.472130e+00 -3.086990e-02 3.094010e-01 5.623610e-01 -Si 6.784900e+00 9.495900e+00 9.514510e+00 4.061620e-02 6.359090e-02 3.356070e-02 -Si 1.339300e+00 9.505360e+00 9.543460e+00 4.057130e-01 -1.554630e-01 -3.060860e-01 -Si 5.462010e+00 2.915240e-02 -8.454430e-03 -2.768670e-01 -3.219940e-01 1.715890e-01 -Si 8.174730e+00 2.753860e+00 1.137010e-03 -5.077040e-01 -5.798400e-01 1.295080e-01 -Si 8.169570e+00 -4.404580e-02 2.659900e+00 -1.634800e-01 6.263500e-01 5.227830e-01 -Si -1.897660e-02 5.894210e-03 -7.261600e-03 1.033950e-01 1.202470e-01 4.859430e-02 -Si 2.697330e+00 2.714100e+00 -3.488750e-02 1.830340e-01 -2.454020e-01 4.828250e-01 -Si 5.414080e+00 5.399050e+00 -1.705900e-02 -1.322850e-01 1.441020e-01 2.746930e-01 -Si 8.127620e+00 8.124150e+00 1.580430e-02 2.567220e-01 2.693560e-01 -2.615090e-01 -Si 2.724450e+00 3.183760e-02 2.716770e+00 5.387990e-02 -7.149440e-01 -3.973040e-01 -Si 5.396580e+00 2.720220e+00 2.729600e+00 4.572760e-01 -3.264390e-01 -1.059360e-01 -Si 8.148040e+00 5.441490e+00 2.760480e+00 -2.594580e-01 -1.058230e-01 -3.912400e-01 -Si 5.417220e+00 4.751170e-02 5.431260e+00 4.701870e-01 -8.027590e-01 -1.503110e-01 -Si 8.174270e+00 2.707470e+00 5.461820e+00 1.673230e-01 -1.236980e-01 -3.056200e-01 -Si 8.119120e+00 3.999640e-03 8.170310e+00 4.938160e-01 -4.193770e-01 -4.360920e-01 -Si -6.400020e-02 5.418120e+00 1.038400e-02 9.265530e-01 3.766440e-01 -1.596560e-01 -Si 2.696430e+00 8.126300e+00 4.011920e-02 2.634430e-01 1.146950e-01 -4.652360e-01 -Si 7.622230e-03 2.749830e+00 2.708650e+00 -4.931250e-02 -2.063690e-01 -1.112720e-02 -Si 2.737540e+00 5.424680e+00 2.688080e+00 -2.656240e-01 2.650040e-01 3.663730e-01 -Si 5.415070e+00 8.089330e+00 2.698900e+00 5.310470e-02 3.377510e-01 2.073210e-01 -Si 2.617830e-02 -2.031220e-02 5.435440e+00 -2.173980e-01 1.090240e-01 -6.731180e-02 -Si 2.754580e+00 2.721230e+00 5.408770e+00 -2.242520e-01 1.805140e-01 3.122200e-02 -Si 5.446000e+00 5.412820e+00 5.466500e+00 -1.542840e-01 3.088030e-01 -6.319730e-01 -Si 8.149990e+00 8.147740e+00 5.425070e+00 -2.874270e-01 1.439880e-01 -1.372380e-01 -Si 2.722730e+00 -6.637930e-03 8.172800e+00 -2.222920e-01 4.126330e-01 -1.690920e-01 -Si 5.429940e+00 2.728910e+00 8.154530e+00 2.983280e-01 -4.057020e-02 -1.975590e-01 -Si 8.124380e+00 5.420820e+00 8.158110e+00 4.155620e-01 1.804400e-01 5.733970e-02 -Si -2.868830e-02 8.149060e+00 2.722440e+00 5.651290e-01 -6.668750e-02 -1.310150e-01 -Si 1.817340e-02 5.443500e+00 5.423390e+00 -5.857150e-02 -2.756230e-01 -3.924980e-02 -Si 2.684860e+00 8.159840e+00 5.415520e+00 -3.360860e-02 6.289850e-02 2.605530e-01 -Si 7.109760e-03 2.725960e+00 8.148300e+00 2.938230e-01 -4.951900e-01 -1.363100e-01 -Si 2.718110e+00 5.449210e+00 8.142830e+00 -2.120940e-01 -3.953320e-01 -6.149560e-02 -Si 5.441800e+00 8.168280e+00 8.120800e+00 -4.265680e-01 1.522940e-02 8.049280e-02 -Si 2.028610e-02 8.128920e+00 8.166290e+00 -3.383310e-01 2.921490e-01 -9.292090e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969192e+02 stress="-5.331543e+02 -5.048264e+02 -5.633328e+02 -1.057263e+03 1.536615e+03 2.322249e+03" pbc="T T T" -Si 6.783090e+00 1.391510e+00 1.353020e+00 2.283470e-01 -2.267520e-01 7.827380e-02 -Si 9.471220e+00 4.107370e+00 1.361870e+00 3.027920e-01 -4.797200e-01 1.821530e-01 -Si 9.534540e+00 1.314710e+00 4.058080e+00 -5.849230e-01 7.179730e-01 2.752160e-01 -Si 1.362890e+00 1.349040e+00 1.364970e+00 -2.379270e-01 4.873370e-01 -3.883530e-01 -Si 4.051090e+00 4.056300e+00 1.371640e+00 2.283070e-01 2.551560e-01 -5.880550e-01 -Si 6.802580e+00 6.763970e+00 1.336880e+00 -2.751870e-01 -1.894960e-01 4.335820e-01 -Si 9.535720e+00 9.488090e+00 1.332280e+00 -5.609480e-01 -3.009690e-01 2.584950e-01 -Si 4.087030e+00 1.314930e+00 4.070260e+00 -2.758230e-01 1.010230e+00 7.450050e-02 -Si 6.788270e+00 4.057780e+00 4.071900e+00 8.893690e-02 1.510550e-01 2.658650e-01 -Si 9.528900e+00 6.800760e+00 4.057320e+00 -4.327140e-01 -2.277080e-01 6.353970e-01 -Si 6.796200e+00 1.352880e+00 6.793760e+00 -2.810860e-01 4.493120e-01 2.853870e-01 -Si 9.551400e+00 4.061520e+00 6.813070e+00 -8.990300e-01 7.125320e-01 -1.077420e-01 -Si 9.502870e+00 1.353990e+00 9.472590e+00 -1.680290e-01 2.841900e-01 6.654170e-01 -Si 1.334440e+00 6.784710e+00 1.408010e+00 -1.864980e-01 -2.663580e-01 -9.751860e-01 -Si 4.079060e+00 9.516750e+00 1.359690e+00 1.350160e-02 -1.495530e-01 -2.045100e-01 -Si 1.402310e+00 4.114100e+00 4.058930e+00 -5.404860e-01 -5.352740e-01 3.959540e-02 -Si 4.036460e+00 6.765450e+00 4.090030e+00 7.265420e-01 4.387620e-03 4.610030e-02 -Si 6.752450e+00 9.516940e+00 4.055000e+00 5.757330e-01 -3.924170e-01 2.465640e-01 -Si 1.365480e+00 1.372190e+00 6.772820e+00 1.526670e-01 -3.905020e-03 2.800020e-01 -Si 4.073870e+00 4.087490e+00 6.798410e+00 1.751750e-02 -2.304040e-01 -1.507780e-01 -Si 6.770910e+00 6.798020e+00 6.784030e+00 6.154230e-01 -2.837690e-01 1.584690e-01 -Si 9.503700e+00 9.492460e+00 6.790600e+00 1.849630e-01 1.777850e-01 4.494420e-01 -Si 4.103980e+00 1.366560e+00 9.510380e+00 -4.554960e-01 8.527540e-02 -3.613380e-01 -Si 6.792230e+00 4.053270e+00 9.537460e+00 -2.066600e-01 2.592240e-01 -5.153610e-01 -Si 9.494050e+00 6.812370e+00 9.499980e+00 -1.992670e-01 -4.568320e-01 1.288760e-01 -Si 1.352400e+00 9.516220e+00 4.032330e+00 1.998300e-01 -1.990760e-01 3.965420e-01 -Si 1.332580e+00 6.769030e+00 6.790180e+00 5.814250e-01 4.430330e-01 -5.143090e-02 -Si 4.057090e+00 9.538590e+00 6.752200e+00 3.983450e-01 -4.859880e-01 6.262070e-01 -Si 1.369420e+00 4.057550e+00 9.493870e+00 -5.294460e-01 5.772730e-01 3.069490e-01 -Si 4.079910e+00 6.782560e+00 9.490660e+00 -1.367760e-01 2.532900e-01 3.013390e-02 -Si 6.792480e+00 9.496870e+00 9.513570e+00 -2.978350e-02 -6.669780e-03 1.595500e-01 -Si 1.335620e+00 9.497720e+00 9.537140e+00 4.273370e-01 2.179900e-01 -3.133310e-01 -Si 5.453020e+00 2.838230e-02 -2.131390e-02 -1.700520e-01 -4.075860e-01 4.942970e-01 -Si 8.165150e+00 2.740340e+00 3.169710e-03 -1.339300e-01 -4.914520e-01 -2.521830e-02 -Si 8.166150e+00 -3.677750e-02 2.658720e+00 -3.682050e-01 4.894930e-01 5.661790e-01 -Si -3.484860e-02 2.260230e-03 6.865050e-03 6.140490e-01 1.559060e-01 -2.122640e-01 -Si 2.712180e+00 2.723320e+00 -2.661420e-02 8.996770e-02 -4.479590e-01 5.197250e-01 -Si 5.419310e+00 5.412510e+00 -1.929980e-02 2.825600e-02 -4.864490e-02 4.954220e-01 -Si 8.138050e+00 8.131950e+00 2.011070e-02 2.405100e-01 3.014560e-01 -4.066500e-01 -Si 2.726940e+00 3.097610e-02 2.721110e+00 -9.031470e-02 -6.851280e-01 -2.942170e-01 -Si 5.390280e+00 2.718860e+00 2.733280e+00 5.748950e-01 -2.425120e-01 -1.605680e-01 -Si 8.164470e+00 5.436830e+00 2.745830e+00 -4.768890e-01 4.937310e-02 -3.466200e-01 -Si 5.415380e+00 4.710100e-02 5.437680e+00 4.405420e-01 -7.770240e-01 -2.124190e-01 -Si 8.149240e+00 2.736590e+00 5.469620e+00 5.812150e-01 -7.887160e-01 -7.588790e-01 -Si 8.115770e+00 1.943310e-04 8.179120e+00 5.549890e-01 -2.794970e-01 -7.162530e-01 -Si -5.851650e-02 5.416360e+00 3.513070e-03 1.050270e+00 4.141190e-01 -9.067530e-02 -Si 2.693340e+00 8.126900e+00 1.573650e-02 2.696450e-01 1.547320e-01 9.512570e-02 -Si -3.892880e-03 2.746640e+00 2.701240e+00 2.552870e-01 -1.650710e-01 2.406750e-01 -Si 2.728570e+00 5.436290e+00 2.684340e+00 -1.899010e-01 2.077620e-02 4.977380e-01 -Si 5.421050e+00 8.094590e+00 2.705100e+00 -1.095650e-01 4.712300e-01 1.108600e-01 -Si 3.449930e-02 -2.250650e-02 5.430480e+00 -3.830810e-01 1.360190e-01 -2.611900e-03 -Si 2.750260e+00 2.718340e+00 5.406790e+00 -2.285590e-01 2.766240e-02 1.678470e-01 -Si 5.460060e+00 5.406280e+00 5.460790e+00 -6.663440e-01 4.045310e-01 -5.834780e-01 -Si 8.163880e+00 8.133030e+00 5.439580e+00 -5.146100e-01 3.700970e-01 -5.192000e-01 -Si 2.727010e+00 8.663710e-04 8.154620e+00 -3.332740e-01 1.229760e-01 1.250660e-01 -Si 5.423750e+00 2.739810e+00 8.144170e+00 3.658930e-01 -3.864150e-01 1.009270e-01 -Si 8.114710e+00 5.426530e+00 8.169380e+00 5.565010e-01 2.267910e-02 -3.551530e-01 -Si -1.974170e-02 8.134260e+00 2.731130e+00 4.034340e-01 4.425930e-01 -3.456510e-01 -Si 3.805920e-03 5.442220e+00 5.426800e+00 1.078580e-01 -2.681770e-01 -1.144540e-01 -Si 2.694770e+00 8.165910e+00 5.423220e+00 -1.921390e-01 -2.764230e-01 -1.429150e-02 -Si -2.248430e-03 2.732820e+00 8.155890e+00 4.897710e-01 -6.170210e-01 -2.367670e-01 -Si 2.710660e+00 5.429500e+00 8.142920e+00 -1.870290e-02 4.078020e-02 -1.824750e-02 -Si 5.461030e+00 8.154880e+00 8.132300e+00 -8.965810e-01 2.783410e-01 -7.183050e-02 -Si 2.772060e-02 8.129070e+00 8.166830e+00 -5.925210e-01 3.277090e-01 -2.950450e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967709e+02 stress="-7.249284e+02 -7.304643e+02 -7.568203e+02 -7.993660e+02 1.527455e+03 2.331497e+03" pbc="T T T" -Si 6.780480e+00 1.395760e+00 1.348760e+00 2.004460e-02 -4.359150e-01 1.436520e-01 -Si 9.481460e+00 4.097050e+00 1.357660e+00 1.630060e-01 -4.072850e-01 -4.955120e-02 -Si 9.526780e+00 1.309710e+00 4.050520e+00 -6.283210e-01 1.000150e+00 5.660130e-01 -Si 1.366400e+00 1.351960e+00 1.368450e+00 -2.584610e-01 4.123460e-01 -3.946300e-01 -Si 4.061350e+00 4.071120e+00 1.372140e+00 1.294930e-01 2.018460e-01 -4.518910e-01 -Si 6.805500e+00 6.783810e+00 1.340970e+00 -1.620520e-01 -3.484310e-01 3.515080e-01 -Si 9.526830e+00 9.504430e+00 1.333440e+00 -3.517170e-01 -6.054330e-01 5.476110e-01 -Si 4.089030e+00 1.316830e+00 4.071010e+00 -3.230380e-01 8.616390e-01 1.173930e-01 -Si 6.788020e+00 4.067970e+00 4.065220e+00 1.158510e-01 9.209720e-02 1.038010e-01 -Si 9.535670e+00 6.796860e+00 4.048200e+00 -5.290060e-01 -2.865450e-01 7.289080e-01 -Si 6.793440e+00 1.359630e+00 6.788020e+00 -2.635610e-01 3.328200e-01 4.331460e-01 -Si 9.538660e+00 4.054710e+00 6.798980e+00 -8.589440e-01 9.254950e-01 3.045420e-01 -Si 9.516550e+00 1.341360e+00 9.472120e+00 -4.967950e-01 4.068810e-01 7.434510e-01 -Si 1.336200e+00 6.793310e+00 1.411260e+00 -1.281760e-01 -3.119570e-01 -1.240220e+00 -Si 4.061090e+00 9.523330e+00 1.367180e+00 3.078980e-01 -3.645680e-01 -4.542280e-01 -Si 1.395870e+00 4.110550e+00 4.076820e+00 -5.979910e-01 -4.644320e-01 -3.314650e-01 -Si 4.041660e+00 6.764100e+00 4.071740e+00 6.587270e-01 9.192270e-02 3.917990e-01 -Si 6.749990e+00 9.517370e+00 4.075610e+00 8.068430e-01 -4.319780e-01 3.576730e-02 -Si 1.356930e+00 1.373860e+00 6.787670e+00 1.876950e-01 4.824550e-02 -6.570270e-02 -Si 4.059910e+00 4.072660e+00 6.804630e+00 2.595550e-01 6.014850e-02 -4.700200e-01 -Si 6.764170e+00 6.803760e+00 6.779990e+00 7.759390e-01 -5.098340e-01 2.713110e-01 -Si 9.497220e+00 9.501050e+00 6.787740e+00 3.913370e-01 8.077940e-03 4.891780e-01 -Si 4.095440e+00 1.359280e+00 9.514090e+00 -2.915840e-01 3.095660e-01 -5.657540e-01 -Si 6.796810e+00 4.049810e+00 9.536410e+00 -3.570770e-01 3.304970e-01 -4.428500e-01 -Si 9.493710e+00 6.807820e+00 9.491300e+00 -6.605550e-02 -3.074470e-01 3.124240e-01 -Si 1.360370e+00 9.507000e+00 4.040740e+00 1.772230e-01 -1.116600e-01 3.245080e-01 -Si 1.331110e+00 6.771630e+00 6.785520e+00 5.862040e-01 2.906290e-01 4.294010e-02 -Si 4.060050e+00 9.524230e+00 6.742900e+00 5.360080e-01 -3.028750e-01 9.742200e-01 -Si 1.385970e+00 4.053950e+00 9.495280e+00 -7.608840e-01 4.654160e-01 3.751710e-01 -Si 4.084070e+00 6.778820e+00 9.509470e+00 -2.327030e-01 1.360350e-01 -4.781680e-01 -Si 6.799810e+00 9.497810e+00 9.513950e+00 -1.100970e-01 -5.383620e-02 2.009520e-01 -Si 1.335550e+00 9.491910e+00 9.528140e+00 3.732040e-01 5.343040e-01 -2.881490e-01 -Si 5.442570e+00 2.417520e-02 -3.000190e-02 -5.627860e-02 -4.046820e-01 7.140780e-01 -Si 8.154400e+00 2.722680e+00 4.992250e-03 2.202070e-01 -2.844110e-01 -1.710570e-01 -Si 8.159610e+00 -2.535770e-02 2.662370e+00 -5.119300e-01 2.792680e-01 5.690860e-01 -Si -4.553700e-02 -6.997480e-05 1.920850e-02 9.990560e-01 1.423960e-01 -4.177850e-01 -Si 2.727780e+00 2.728810e+00 -1.397360e-02 -4.252170e-02 -5.043590e-01 4.226080e-01 -Si 5.424780e+00 5.425600e+00 -1.737900e-02 1.888020e-01 -1.847860e-01 5.860180e-01 -Si 8.150470e+00 8.142250e+00 2.099010e-02 1.345190e-01 2.115480e-01 -4.605200e-01 -Si 2.728650e+00 2.434750e-02 2.722950e+00 -2.326840e-01 -4.921190e-01 -1.544600e-01 -Si 5.388870e+00 2.715480e+00 2.735570e+00 6.277750e-01 -6.152490e-02 -2.222430e-01 -Si 8.176860e+00 5.432560e+00 2.728260e+00 -6.056000e-01 1.633650e-01 -2.173300e-01 -Si 5.417280e+00 4.011930e-02 5.442310e+00 3.356780e-01 -6.082340e-01 -2.294300e-01 -Si 8.129080e+00 2.759080e+00 5.471030e+00 8.303590e-01 -1.247440e+00 -1.038220e+00 -Si 8.117110e+00 -5.941890e-03 8.181920e+00 5.073280e-01 -4.302900e-02 -8.238660e-01 -Si -4.419170e-02 5.418100e+00 -4.123680e-03 9.249810e-01 3.594470e-01 -3.371270e-03 -Si 2.692530e+00 8.128820e+00 -7.873740e-03 2.320030e-01 1.796550e-01 5.939430e-01 -Si -1.327060e-02 2.742020e+00 2.695870e+00 4.833320e-01 -1.349790e-01 4.633250e-01 -Si 2.717990e+00 5.448070e+00 2.684800e+00 -8.888420e-02 -2.436660e-01 5.274780e-01 -Si 5.426130e+00 8.103860e+00 2.712250e+00 -2.253350e-01 5.586630e-01 4.366060e-03 -Si 3.956490e-02 -2.351560e-02 5.425510e+00 -5.000530e-01 1.864370e-01 7.366910e-02 -Si 2.743960e+00 2.715700e+00 5.406250e+00 -2.472320e-01 -1.077840e-01 3.088410e-01 -Si 5.468500e+00 5.403160e+00 5.450160e+00 -1.025170e+00 4.147180e-01 -3.937990e-01 -Si 8.173440e+00 8.121450e+00 5.449760e+00 -6.070870e-01 5.302190e-01 -7.201900e-01 -Si 2.728500e+00 9.408240e-03 8.137480e+00 -3.582360e-01 -1.929170e-01 3.612360e-01 -Si 5.420620e+00 2.747450e+00 8.134660e+00 3.284360e-01 -6.391300e-01 3.795730e-01 -Si 8.109740e+00 5.432450e+00 8.177660e+00 5.848350e-01 -1.268770e-01 -6.777070e-01 -Si -7.396720e-03 8.123170e+00 2.736900e+00 1.489800e-01 8.191600e-01 -4.901880e-01 -Si -9.651530e-03 5.438690e+00 5.429270e+00 2.516870e-01 -2.015230e-01 -1.281400e-01 -Si 2.703120e+00 8.169620e+00 5.430810e+00 -2.109880e-01 -5.754990e-01 -2.729640e-01 -Si -7.514340e-03 2.734510e+00 8.161500e+00 5.271600e-01 -5.616270e-01 -2.716030e-01 -Si 2.703070e+00 5.410140e+00 8.142870e+00 1.887870e-01 4.732840e-01 4.386690e-02 -Si 5.472710e+00 8.143800e+00 8.143220e+00 -1.145760e+00 4.366610e-01 -1.628870e-01 -Si 3.015070e-02 8.131980e+00 8.164900e+00 -7.287420e-01 2.938460e-01 -4.179940e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967626e+02 stress="-7.723688e+02 -8.575017e+02 -8.071958e+02 -2.802530e+02 1.031469e+03 1.528992e+03" pbc="T T T" -Si 6.778050e+00 1.396290e+00 1.345720e+00 -1.697590e-01 -5.981710e-01 1.808370e-01 -Si 9.493130e+00 4.083280e+00 1.353040e+00 6.097530e-02 -2.552930e-01 -2.677210e-01 -Si 9.513750e+00 1.313120e+00 4.047690e+00 -4.895500e-01 1.043330e+00 6.827170e-01 -Si 1.367730e+00 1.358340e+00 1.368620e+00 -2.191310e-01 2.300360e-01 -2.817790e-01 -Si 4.072710e+00 4.087610e+00 1.368860e+00 1.582460e-02 7.386790e-02 -1.851390e-01 -Si 6.807040e+00 6.800760e+00 1.348020e+00 -4.345460e-02 -3.683390e-01 1.965750e-01 -Si 9.514980e+00 9.515720e+00 1.339200e+00 -7.876250e-02 -7.000660e-01 7.069540e-01 -Si 4.088300e+00 1.326000e+00 4.072740e+00 -3.092040e-01 5.369420e-01 1.249720e-01 -Si 6.788750e+00 4.078920e+00 4.059430e+00 1.160470e-01 1.220970e-04 -5.160710e-02 -Si 9.537970e+00 6.790570e+00 4.045220e+00 -5.327310e-01 -2.547260e-01 6.460930e-01 -Si 6.788480e+00 1.369160e+00 6.785890e+00 -1.520190e-01 1.134040e-01 4.358260e-01 -Si 9.518690e+00 4.055640e+00 6.787420e+00 -6.193520e-01 8.659590e-01 5.802840e-01 -Si 9.526070e+00 1.332140e+00 9.477920e+00 -6.766820e-01 4.241110e-01 6.491050e-01 -Si 1.336900e+00 6.799290e+00 1.404060e+00 1.068280e-02 -2.629600e-01 -1.235500e+00 -Si 4.045710e+00 9.526820e+00 1.370870e+00 5.325890e-01 -5.241990e-01 -5.728680e-01 -Si 1.384370e+00 4.103030e+00 4.091920e+00 -5.403270e-01 -3.509930e-01 -6.024160e-01 -Si 4.052410e+00 6.763570e+00 4.056720e+00 4.380950e-01 2.200570e-01 6.170720e-01 -Si 6.754330e+00 9.514160e+00 4.096480e+00 8.564170e-01 -3.711910e-01 -2.343850e-01 -Si 1.349970e+00 1.375880e+00 6.801950e+00 2.001810e-01 1.643320e-02 -4.096990e-01 -Si 4.048160e+00 4.058340e+00 6.806890e+00 4.612620e-01 3.184050e-01 -6.704150e-01 -Si 6.763950e+00 6.805210e+00 6.778220e+00 7.287370e-01 -6.089140e-01 2.996860e-01 -Si 9.494020e+00 9.509700e+00 6.788940e+00 4.875780e-01 -1.674810e-01 3.425600e-01 -Si 4.084440e+00 1.354560e+00 9.513070e+00 -8.021780e-02 4.137750e-01 -6.060030e-01 -Si 6.798410e+00 4.049140e+00 9.531600e+00 -3.974730e-01 3.437750e-01 -3.021050e-01 -Si 9.492840e+00 6.800660e+00 9.485240e+00 1.145310e-01 -1.218030e-01 4.175360e-01 -Si 1.369810e+00 9.496840e+00 4.051910e+00 9.402920e-02 8.727920e-03 2.127810e-01 -Si 1.334570e+00 6.776700e+00 6.781230e+00 4.551560e-01 9.657340e-02 1.273340e-01 -Si 4.067470e+00 9.507320e+00 6.741810e+00 4.778730e-01 -6.148700e-02 1.096130e+00 -Si 1.396120e+00 4.054260e+00 9.499860e+00 -8.043050e-01 2.460970e-01 3.691570e-01 -Si 4.086270e+00 6.776250e+00 9.524290e+00 -2.944120e-01 9.661740e-03 -8.258460e-01 -Si 6.806180e+00 9.498310e+00 9.515990e+00 -1.949860e-01 -6.162050e-02 1.466030e-01 -Si 1.338640e+00 9.490570e+00 9.516700e+00 2.576760e-01 6.982040e-01 -2.221900e-01 -Si 5.431640e+00 1.655890e-02 -3.267460e-02 4.338460e-02 -3.094720e-01 7.700700e-01 -Si 8.145460e+00 2.702640e+00 5.379570e-03 4.503130e-01 3.966430e-03 -2.697420e-01 -Si 8.148760e+00 -1.155860e-02 2.670890e+00 -5.395820e-01 4.187280e-02 5.359470e-01 -Si -4.780070e-02 -1.205590e-03 2.803210e-02 1.166900e+00 8.937100e-02 -5.278020e-01 -Si 2.742990e+00 2.730060e+00 2.206660e-03 -1.955330e-01 -4.155310e-01 2.007980e-01 -Si 5.431840e+00 5.437160e+00 -1.053990e-02 2.962340e-01 -2.434810e-01 5.169830e-01 -Si 8.164010e+00 8.154290e+00 1.799610e-02 -3.845700e-02 1.694410e-02 -4.006380e-01 -Si 2.728400e+00 1.356870e-02 2.723450e+00 -3.273490e-01 -1.927010e-01 -2.761070e-02 -Si 5.392790e+00 2.711610e+00 2.735960e+00 5.898020e-01 1.690530e-01 -2.771760e-01 -Si 8.184140e+00 5.429650e+00 2.708860e+00 -6.224260e-01 2.121510e-01 -2.834600e-02 -Si 5.422030e+00 2.798340e-02 5.445010e+00 1.932250e-01 -3.423470e-01 -1.888110e-01 -Si 8.115900e+00 2.771090e+00 5.463710e+00 8.644190e-01 -1.394610e+00 -1.049090e+00 -Si 8.122740e+00 -1.242530e-02 8.177770e+00 3.661410e-01 2.244260e-01 -7.407500e-01 -Si -2.209050e-02 5.422860e+00 -1.178900e-02 5.661900e-01 2.205200e-01 8.457880e-02 -Si 2.693690e+00 8.132270e+00 -2.651960e-02 1.690380e-01 1.799070e-01 9.028570e-01 -Si -1.859660e-02 2.736230e+00 2.694410e+00 5.731330e-01 -1.197300e-01 5.890780e-01 -Si 2.706660e+00 5.457780e+00 2.689710e+00 2.426920e-02 -4.620270e-01 4.496440e-01 -Si 5.429320e+00 8.117870e+00 2.719440e+00 -2.591460e-01 5.562260e-01 -9.221300e-02 -Si 4.038140e-02 -2.291160e-02 5.421160e+00 -5.531640e-01 2.525980e-01 1.459490e-01 -Si 2.735540e+00 2.712180e+00 5.408330e+00 -2.686840e-01 -1.734090e-01 3.961570e-01 -Si 5.468320e+00 5.403540e+00 5.436220e+00 -1.130830e+00 3.472620e-01 -1.116000e-01 -Si 8.177900e+00 8.114350e+00 5.453910e+00 -5.529520e-01 5.883820e-01 -7.027600e-01 -Si 2.726970e+00 1.634170e-02 8.123360e+00 -2.920240e-01 -4.420100e-01 4.967260e-01 -Si 5.420250e+00 2.749720e+00 8.128340e+00 2.038130e-01 -7.280330e-01 5.660290e-01 -Si 8.109710e+00 5.437310e+00 8.180260e+00 4.963900e-01 -2.305690e-01 -8.063090e-01 -Si 6.206290e-03 8.118950e+00 2.738540e+00 -1.353970e-01 9.689390e-01 -5.254940e-01 -Si -2.097700e-02 5.433450e+00 5.430690e+00 3.540070e-01 -9.816130e-02 -7.546870e-02 -Si 2.709770e+00 8.168480e+00 5.436120e+00 -9.583700e-02 -7.592940e-01 -4.358240e-01 -Si -8.373110e-03 2.731490e+00 8.164820e+00 3.969180e-01 -3.551780e-01 -2.457900e-01 -Si 2.697070e+00 5.394770e+00 8.143190e+00 3.600160e-01 7.961670e-01 9.152950e-02 -Si 5.474760e+00 8.136360e+00 8.152790e+00 -1.105720e+00 4.501260e-01 -1.838570e-01 -Si 2.643860e-02 8.137370e+00 8.159460e+00 -7.023890e-01 1.964040e-01 -4.216130e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969278e+02 stress="-6.180352e+02 -7.394352e+02 -6.536189e+02 3.540588e+02 1.902668e+02 2.085398e+02" pbc="T T T" -Si 6.774220e+00 1.391760e+00 1.344210e+00 -2.859450e-01 -6.608370e-01 1.830400e-01 -Si 9.505360e+00 4.067370e+00 1.346180e+00 7.551180e-03 -4.337880e-02 -4.010840e-01 -Si 9.496630e+00 1.325310e+00 4.050580e+00 -1.938080e-01 8.248230e-01 5.971220e-01 -Si 1.367210e+00 1.366650e+00 1.366440e+00 -1.301760e-01 -1.138110e-02 -8.075150e-02 -Si 4.084210e+00 4.104700e+00 1.364030e+00 -9.387240e-02 -1.064060e-01 1.412660e-01 -Si 6.808180e+00 6.814640e+00 1.356740e+00 5.363730e-02 -2.645260e-01 5.836130e-03 -Si 9.502440e+00 9.521160e+00 1.350900e+00 1.916310e-01 -5.722290e-01 6.800610e-01 -Si 4.084950e+00 1.339720e+00 4.075520e+00 -2.386300e-01 1.286970e-01 9.568210e-02 -Si 6.790440e+00 4.089870e+00 4.053240e+00 8.275320e-02 -1.054720e-01 -1.544920e-01 -Si 9.535760e+00 6.782170e+00 4.047680e+00 -4.446000e-01 -1.257570e-01 4.191790e-01 -Si 6.782260e+00 1.379640e+00 6.787400e+00 1.818940e-02 -1.499410e-01 2.977500e-01 -Si 9.493510e+00 4.063840e+00 6.780700e+00 -2.162600e-01 5.492590e-01 6.654010e-01 -Si 9.529910e+00 1.326500e+00 9.489180e+00 -6.708160e-01 3.528470e-01 4.022990e-01 -Si 1.337720e+00 6.803060e+00 1.386440e+00 1.771750e-01 -1.521810e-01 -9.578010e-01 -Si 4.034820e+00 9.525890e+00 1.369740e+00 6.430170e-01 -5.701500e-01 -5.331880e-01 -Si 1.368320e+00 4.092520e+00 4.101970e+00 -3.655990e-01 -2.147640e-01 -7.156610e-01 -Si 4.066850e+00 6.764920e+00 4.046880e+00 1.214450e-01 3.347940e-01 6.757620e-01 -Si 6.765870e+00 9.507830e+00 4.115340e+00 6.935340e-01 -2.185270e-01 -5.067880e-01 -Si 1.344710e+00 1.377990e+00 6.812780e+00 1.827630e-01 -9.338050e-02 -6.649690e-01 -Si 4.040310e+00 4.046680e+00 6.803530e+00 5.772690e-01 4.929750e-01 -6.921820e-01 -Si 6.769850e+00 6.801550e+00 6.778970e+00 4.857120e-01 -5.592540e-01 2.440030e-01 -Si 9.494910e+00 9.516940e+00 6.792990e+00 4.509880e-01 -3.072690e-01 5.881030e-02 -Si 4.072740e+00 1.353300e+00 9.506960e+00 1.279250e-01 3.698100e-01 -4.695400e-01 -Si 6.796680e+00 4.051380e+00 9.524220e+00 -3.167490e-01 2.947700e-01 -1.256140e-01 -Si 9.492940e+00 6.792440e+00 9.482700e+00 2.869630e-01 5.533940e-02 4.182440e-01 -Si 1.380020e+00 9.486770e+00 4.064890e+00 -4.626210e-02 1.466240e-01 8.140160e-02 -Si 1.341880e+00 6.782600e+00 6.778010e+00 2.268580e-01 -9.799260e-02 1.815200e-01 -Si 4.078870e+00 9.489890e+00 6.749950e+00 2.418390e-01 1.888380e-01 9.622370e-01 -Si 1.399490e+00 4.056670e+00 9.507550e+00 -6.662010e-01 -8.380970e-03 2.821890e-01 -Si 4.085970e+00 6.773790e+00 9.532200e+00 -2.998850e-01 -7.509550e-02 -9.254210e-01 -Si 6.810880e+00 9.498310e+00 9.519220e+00 -2.715170e-01 -2.582330e-02 1.558730e-02 -Si 1.343920e+00 9.495090e+00 9.503380e+00 1.093990e-01 6.569200e-01 -1.164590e-01 -Si 5.421050e+00 6.334560e-03 -2.886490e-02 1.119170e-01 -1.449420e-01 6.430280e-01 -Si 8.140250e+00 2.682650e+00 3.501900e-03 4.983910e-01 3.142920e-01 -2.963930e-01 -Si 8.133380e+00 2.614690e-03 2.683980e+00 -4.176740e-01 -1.753670e-01 4.651610e-01 -Si -4.022750e-02 -1.587780e-03 3.240590e-02 1.076550e+00 1.667590e-02 -5.214690e-01 -Si 2.756530e+00 2.727820e+00 2.005800e-02 -3.396270e-01 -2.240960e-01 -9.503850e-02 -Si 5.441370e+00 5.446680e+00 6.349990e-04 3.095220e-01 -2.265370e-01 3.028720e-01 -Si 8.177190e+00 8.166440e+00 1.163600e-02 -2.320760e-01 -2.262900e-01 -2.369930e-01 -Si 2.725400e+00 1.152090e-03 2.723680e+00 -3.389790e-01 1.309660e-01 5.219520e-02 -Si 5.401700e+00 2.709170e+00 2.733990e+00 4.502060e-01 3.807550e-01 -3.049330e-01 -Si 8.186150e+00 5.428510e+00 2.689230e+00 -5.244600e-01 1.913760e-01 1.731480e-01 -Si 5.428440e+00 1.292910e-02 5.446120e+00 4.738630e-02 -4.557110e-02 -9.581380e-02 -Si 8.109990e+00 2.771350e+00 5.447590e+00 6.883570e-01 -1.206240e+00 -7.706480e-01 -Si 8.131470e+00 -1.701410e-02 8.167370e+00 1.659470e-01 4.460300e-01 -4.933370e-01 -Si 4.764570e-03 5.429480e+00 -1.873910e-02 5.594050e-02 2.663810e-02 1.568130e-01 -Si 2.696300e+00 8.137240e+00 -3.759870e-02 1.019830e-01 1.515610e-01 9.509070e-01 -Si -1.911560e-02 2.729410e+00 2.697910e+00 5.024330e-01 -1.119070e-01 5.743730e-01 -Si 2.695530e+00 5.463600e+00 2.698420e+00 1.327530e-01 -5.765030e-01 2.847490e-01 -Si 5.430370e+00 8.136570e+00 2.725860e+00 -1.966610e-01 4.348610e-01 -1.611540e-01 -Si 3.649770e-02 -2.014360e-02 5.418060e+00 -5.350400e-01 3.105260e-01 1.960920e-01 -Si 2.724820e+00 2.707250e+00 5.413740e+00 -2.709170e-01 -1.433210e-01 3.871050e-01 -Si 5.458630e+00 5.406870e+00 5.421330e+00 -9.478340e-01 2.306730e-01 1.897990e-01 -Si 8.177690e+00 8.112230e+00 5.452160e+00 -3.781640e-01 5.320610e-01 -4.953130e-01 -Si 2.722980e+00 1.957330e-02 8.113430e+00 -1.550800e-01 -5.601410e-01 5.171820e-01 -Si 5.421610e+00 2.745870e+00 8.126780e+00 3.345780e-02 -6.298600e-01 6.103310e-01 -Si 8.113870e+00 5.440230e+00 8.176100e+00 3.160620e-01 -2.690190e-01 -7.023000e-01 -Si 1.867530e-02 8.122860e+00 2.735760e+00 -3.796140e-01 8.530910e-01 -4.367480e-01 -Si -2.930050e-02 5.427370e+00 5.431500e+00 4.023000e-01 1.495070e-02 2.729890e-02 -Si 2.715650e+00 8.160940e+00 5.437800e+00 9.729480e-02 -7.749870e-01 -4.496320e-01 -Si -5.917540e-03 2.725470e+00 8.166060e+00 1.351220e-01 -6.460380e-02 -1.781560e-01 -Si 2.694100e+00 5.386100e+00 8.144260e+00 4.520610e-01 9.295280e-01 9.699480e-02 -Si 5.467510e+00 8.132680e+00 8.160820e+00 -7.923540e-01 3.240550e-01 -1.530620e-01 -Si 1.681490e-02 8.144420e+00 8.150490e+00 -5.075260e-01 5.839800e-02 -3.004990e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.971099e+02 stress="-3.827933e+02 -4.472525e+02 -4.202180e+02 9.110602e+02 -7.233620e+02 -1.091473e+03" pbc="T T T" -Si 6.768010e+00 1.381650e+00 1.344240e+00 -2.953910e-01 -5.904100e-01 1.533660e-01 -Si 9.517680e+00 4.051110e+00 1.335970e+00 -1.437970e-02 1.922060e-01 -3.974400e-01 -Si 9.477890e+00 1.344430e+00 4.058480e+00 1.745960e-01 4.010420e-01 3.515970e-01 -Si 1.365600e+00 1.374870e+00 1.363580e+00 -1.026950e-02 -2.509260e-01 1.468500e-01 -Si 4.094920e+00 4.120870e+00 1.360390e+00 -1.853220e-01 -2.991480e-01 4.314200e-01 -Si 6.809760e+00 6.826290e+00 1.365510e+00 1.090840e-01 -9.265580e-02 -1.731560e-01 -Si 9.491500e+00 9.521820e+00 1.368300e+00 3.965160e-01 -2.687660e-01 4.631760e-01 -Si 4.079590e+00 1.354560e+00 4.079090e+00 -1.252490e-01 -2.549630e-01 3.760430e-02 -Si 6.792830e+00 4.099920e+00 4.045770e+00 2.197960e-02 -2.000860e-01 -1.798590e-01 -Si 9.529790e+00 6.772730e+00 4.053690e+00 -2.819750e-01 7.522400e-02 1.109340e-01 -Si 6.776210e+00 1.388840e+00 6.791400e+00 1.968370e-01 -3.964410e-01 6.275300e-02 -Si 9.466540e+00 4.076620e+00 6.779550e+00 2.738150e-01 6.010600e-02 5.580180e-01 -Si 9.528110e+00 1.323860e+00 9.503830e+00 -4.945660e-01 2.275700e-01 5.995250e-02 -Si 1.340040e+00 6.805530e+00 1.360750e+00 3.095100e-01 -2.782210e-02 -4.648240e-01 -Si 4.029360e+00 9.520160e+00 1.364150e+00 6.235080e-01 -4.727680e-01 -3.496340e-01 -Si 1.349190e+00 4.080170e+00 4.105990e+00 -1.028100e-01 -7.160610e-02 -6.570100e-01 -Si 4.082310e+00 6.769100e+00 4.042730e+00 -2.131100e-01 3.797200e-01 5.653210e-01 -Si 6.783230e+00 9.499670e+00 4.129890e+00 3.454430e-01 -7.105450e-03 -7.111910e-01 -Si 1.341000e+00 1.379270e+00 6.818000e+00 1.318300e-01 -2.420660e-01 -7.653390e-01 -Si 4.037330e+00 4.039180e+00 6.794360e+00 5.768650e-01 5.564840e-01 -5.219540e-01 -Si 6.779830e+00 6.793170e+00 6.781770e+00 1.081400e-01 -3.696280e-01 1.230650e-01 -Si 9.499590e+00 9.521600e+00 6.797510e+00 2.914240e-01 -3.752880e-01 -2.726660e-01 -Si 4.062100e+00 1.355110e+00 9.496930e+00 2.860960e-01 1.945760e-01 -1.897800e-01 -Si 6.792290e+00 4.056110e+00 9.515770e+00 -1.404410e-01 1.929420e-01 4.950100e-02 -Si 9.495460e+00 6.784670e+00 9.483670e+00 3.935550e-01 1.879250e-01 3.167490e-01 -Si 1.389810e+00 9.477960e+00 4.078580e+00 -2.219800e-01 2.812480e-01 -4.476440e-02 -Si 1.351110e+00 6.787680e+00 6.776310e+00 -3.538130e-02 -2.557390e-01 1.967660e-01 -Si 4.092270e+00 9.474040e+00 6.766200e+00 -9.604480e-02 3.919580e-01 6.123370e-01 -Si 1.397240e+00 4.059040e+00 9.517610e+00 -3.953750e-01 -2.195180e-01 1.199970e-01 -Si 4.083150e+00 6.770740e+00 9.532340e+00 -2.376240e-01 -8.692650e-02 -7.650830e-01 -Si 6.813280e+00 9.498110e+00 9.522570e+00 -3.212290e-01 4.425940e-02 -1.505630e-01 -Si 1.350140e+00 9.505100e+00 9.489090e+00 -3.617460e-02 4.156640e-01 1.731230e-02 -Si 5.411390e+00 -5.114990e-03 -1.964450e-02 1.403690e-01 4.707890e-02 3.601210e-01 -Si 8.139190e+00 2.665330e+00 -8.647540e-04 3.674270e-01 5.785220e-01 -2.440780e-01 -Si 8.114520e+00 1.532380e-02 2.701030e+00 -1.481730e-01 -3.343180e-01 3.519610e-01 -Si -2.358020e-02 -1.822910e-03 3.238280e-02 7.466990e-01 -5.082410e-02 -4.012500e-01 -Si 2.767180e+00 2.723690e+00 3.709630e-02 -4.424720e-01 3.363440e-03 -3.863460e-01 -Si 5.453480e+00 5.454300e+00 1.434730e-02 2.126710e-01 -1.541990e-01 7.187160e-05 -Si 8.188410e+00 8.176670e+00 3.284700e-03 -3.888830e-01 -4.416330e-01 -1.197500e-02 -Si 2.719560e+00 -1.018330e-02 2.724320e+00 -2.521910e-01 3.941950e-01 7.361660e-02 -Si 5.414410e+00 2.709950e+00 2.729430e+00 2.205070e-01 5.016800e-01 -2.853300e-01 -Si 8.183720e+00 5.428980e+00 2.671060e+00 -3.314030e-01 1.159150e-01 3.350470e-01 -Si 5.435270e+00 -2.542520e-03 5.446430e+00 -7.763430e-02 2.157310e-01 2.188830e-02 -Si 8.109880e+00 2.761460e+00 5.425010e+00 3.625190e-01 -7.435130e-01 -2.690970e-01 -Si 8.141620e+00 -1.785250e-02 8.152820e+00 -4.920310e-02 5.558310e-01 -1.457480e-01 -Si 3.208130e-02 5.436310e+00 -2.436400e-02 -4.803920e-01 -1.758380e-01 1.986400e-01 -Si 2.699800e+00 8.143490e+00 -4.069900e-02 4.740980e-02 9.635330e-02 7.368940e-01 -Si -1.541900e-02 2.721630e+00 2.706240e+00 2.931440e-01 -9.552660e-02 4.143720e-01 -Si 2.685520e+00 5.464560e+00 2.709540e+00 2.209030e-01 -5.534770e-01 7.369290e-02 -Si 5.429780e+00 8.158920e+00 2.730920e+00 -5.301180e-02 1.941570e-01 -1.934020e-01 -Si 2.806960e-02 -1.473800e-02 5.416610e+00 -4.458130e-01 3.274540e-01 2.077460e-01 -Si 2.711810e+00 2.701140e+00 5.422400e+00 -2.300510e-01 -2.670410e-02 2.665450e-01 -Si 5.440990e+00 5.412180e+00 5.408030e+00 -5.154890e-01 1.007820e-01 4.322280e-01 -Si 8.174290e+00 8.114600e+00 5.446240e+00 -1.356120e-01 3.716680e-01 -1.749370e-01 -Si 2.717690e+00 1.810350e-02 8.107870e+00 1.291350e-02 -5.261070e-01 4.366270e-01 -Si 5.423250e+00 2.736730e+00 8.130350e+00 -1.300590e-01 -3.722880e-01 4.990540e-01 -Si 8.120720e+00 5.440890e+00 8.166050e+00 9.317820e-02 -2.424300e-01 -3.986470e-01 -Si 2.795480e-02 8.133930e+00 2.729300e+00 -5.253350e-01 5.020650e-01 -2.418300e-01 -Si -3.421220e-02 5.421410e+00 5.432550e+00 3.898970e-01 1.125410e-01 1.452920e-01 -Si 2.722350e+00 8.146870e+00 5.435730e+00 2.833020e-01 -6.044430e-01 -3.053580e-01 -Si -2.342790e-03 2.718900e+00 8.165780e+00 -1.835860e-01 2.239180e-01 -9.188100e-02 -Si 2.694940e+00 5.385250e+00 8.146130e+00 4.426960e-01 8.414670e-01 5.200280e-02 -Si 5.453580e+00 8.131720e+00 8.167560e+00 -2.967870e-01 1.063110e-01 -1.028250e-01 -Si 2.927940e-03 8.151960e+00 8.139000e+00 -1.794220e-01 -8.679350e-02 -8.654880e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.971104e+02 stress="-2.438504e+02 -2.135644e+02 -2.760420e+02 1.200161e+03 -1.380144e+03 -1.883664e+03" pbc="T T T" -Si 6.759350e+00 1.366570e+00 1.345580e+00 -1.938570e-01 -3.837750e-01 1.016910e-01 -Si 9.529880e+00 4.036470e+00 1.322460e+00 -3.882440e-02 4.038730e-01 -2.425030e-01 -Si 9.460630e+00 1.366930e+00 4.069350e+00 5.072260e-01 -1.168950e-01 3.401400e-02 -Si 1.363900e+00 1.380970e+00 1.361950e+00 1.157820e-01 -4.302100e-01 3.300560e-01 -Si 4.104050e+00 4.134490e+00 1.360360e+00 -2.524820e-01 -4.613320e-01 5.927930e-01 -Si 6.812240e+00 6.837140e+00 1.372840e+00 1.145490e-01 7.070980e-02 -2.980170e-01 -Si 9.483890e+00 9.520220e+00 1.389580e+00 4.969190e-01 1.123190e-01 1.061580e-01 -Si 4.073160e+00 1.367300e+00 4.082990e+00 1.149360e-02 -5.231050e-01 -3.327500e-02 -Si 6.795400e+00 4.108270e+00 4.036830e+00 -5.013200e-02 -2.591830e-01 -1.203450e-01 -Si 9.521420e+00 6.763960e+00 4.060640e+00 -7.654250e-02 2.945100e-01 -1.976330e-01 -Si 6.771810e+00 1.394690e+00 6.795930e+00 3.299960e-01 -5.696340e-01 -1.923650e-01 -Si 9.441900e+00 4.089890e+00 6.783100e+00 7.366780e-01 -4.641260e-01 3.081610e-01 -Si 9.522140e+00 1.323160e+00 9.518980e+00 -2.094340e-01 9.167080e-02 -2.952740e-01 -Si 1.344960e+00 6.807740e+00 1.331150e+00 3.581080e-01 6.516290e-02 1.449860e-01 -Si 4.029180e+00 9.510470e+00 1.355620e+00 4.892660e-01 -2.445490e-01 -7.055570e-02 -Si 1.329200e+00 4.067210e+00 4.104470e+00 1.956410e-01 6.917450e-02 -4.580560e-01 -Si 4.096000e+00 6.776460e+00 4.043340e+00 -4.886070e-01 3.221600e-01 3.280260e-01 -Si 6.803490e+00 9.491450e+00 4.138430e+00 -1.069590e-01 2.146300e-01 -7.878100e-01 -Si 1.338390e+00 1.378480e+00 6.816790e+00 5.084780e-02 -3.705120e-01 -6.821110e-01 -Si 4.039220e+00 4.036380e+00 6.780820e+00 4.559500e-01 5.097670e-01 -1.975810e-01 -Si 6.790710e+00 6.781690e+00 6.785600e+00 -3.019200e-01 -8.581230e-02 -2.919510e-02 -Si 9.506710e+00 9.523090e+00 6.799730e+00 4.877560e-02 -3.526760e-01 -5.472980e-01 -Si 4.053860e+00 1.358550e+00 9.485320e+00 3.640930e-01 -5.345460e-02 1.634270e-01 -Si 6.786730e+00 4.062480e+00 9.507710e+00 7.479730e-02 6.067600e-02 1.909330e-01 -Si 9.501290e+00 6.778460e+00 9.487320e+00 3.936660e-01 2.583380e-01 1.433950e-01 -Si 1.397700e+00 9.471550e+00 4.091900e+00 -3.957320e-01 3.878410e-01 -1.429260e-01 -Si 1.360070e+00 6.790610e+00 6.776290e+00 -2.612760e-01 -3.495010e-01 1.789060e-01 -Si 4.104850e+00 9.461500e+00 6.787630e+00 -4.315490e-01 5.031170e-01 1.389050e-01 -Si 1.391630e+00 4.059590e+00 9.528660e+00 -7.286570e-02 -3.273150e-01 -9.783860e-02 -Si 4.078330e+00 6.766990e+00 9.526050e+00 -1.132390e-01 -2.491510e-02 -4.087850e-01 -Si 6.812940e+00 9.498310e+00 9.524630e+00 -3.257050e-01 1.258610e-01 -3.010060e-01 -Si 1.356080e+00 9.518580e+00 9.474940e+00 -1.479010e-01 3.623930e-02 1.601430e-01 -Si 5.402920e+00 -1.617440e-02 -7.395320e-03 1.325640e-01 2.194690e-01 -1.219720e-02 -Si 8.141210e+00 2.652900e+00 -7.278750e-03 1.151540e-01 7.375240e-01 -1.234380e-01 -Si 8.094450e+00 2.521900e-02 2.721080e+00 2.235530e-01 -4.131510e-01 1.926750e-01 -Si -6.366220e-04 -2.475510e-03 2.897360e-02 2.542610e-01 -9.196150e-02 -1.976480e-01 -Si 2.774080e+00 2.719550e+00 5.087590e-02 -4.805170e-01 1.987550e-01 -5.952410e-01 -Si 5.467350e+00 5.460610e+00 2.805540e-02 2.126830e-02 -5.897910e-02 -3.094750e-01 -Si 8.196350e+00 8.183180e+00 -5.169780e-03 -4.612130e-01 -5.554130e-01 2.127960e-01 -Si 2.711610e+00 -1.822210e-02 2.725550e+00 -7.819260e-02 5.339820e-01 4.772050e-02 -Si 5.428980e+00 2.714920e+00 2.722470e+00 -6.474800e-02 4.797470e-01 -2.051180e-01 -Si 8.178490e+00 5.430420e+00 2.655720e+00 -8.332630e-02 1.470010e-02 4.214280e-01 -Si 5.441460e+00 -1.622060e-02 5.446920e+00 -1.714360e-01 3.948020e-01 1.223760e-01 -Si 8.112850e+00 2.745280e+00 5.400190e+00 -9.541660e-03 -1.384970e-01 3.188660e-01 -Si 8.151370e+00 -1.402320e-02 8.137020e+00 -2.345110e-01 5.180860e-01 2.142480e-01 -Si 5.534870e-02 5.441670e+00 -2.831200e-02 -9.103620e-01 -3.359380e-01 2.000630e-01 -Si 2.703720e+00 8.150550e+00 -3.761080e-02 1.324010e-02 2.220140e-02 3.276570e-01 -Si -9.261280e-03 2.713050e+00 2.718050e+00 5.232520e-03 -5.575090e-02 1.430100e-01 -Si 2.677390e+00 5.460870e+00 2.721290e+00 2.787220e-01 -3.971200e-01 -1.354720e-01 -Si 5.428760e+00 8.182870e+00 2.734350e+00 1.255210e-01 -1.294200e-01 -1.920810e-01 -Si 1.585690e-02 -6.568960e-03 5.416910e+00 -2.945030e-01 2.762900e-01 1.703250e-01 -Si 2.696870e+00 2.694840e+00 5.433280e+00 -1.299370e-01 1.358750e-01 5.044600e-02 -Si 5.419020e+00 5.418360e+00 5.398360e+00 5.909060e-02 -1.252430e-02 5.542870e-01 -Si 8.169720e+00 8.120110e+00 5.438830e+00 1.052720e-01 1.406140e-01 1.566910e-01 -Si 2.712490e+00 1.220980e-02 8.106020e+00 1.657640e-01 -3.601070e-01 2.914080e-01 -Si 5.423820e+00 2.724460e+00 8.138120e+00 -2.369470e-01 -2.720210e-02 2.606390e-01 -Si 8.128390e+00 5.439510e+00 8.152660e+00 -1.107740e-01 -1.654860e-01 1.560320e-02 -Si 3.281510e-02 8.149210e+00 2.720810e+00 -5.423230e-01 1.365210e-02 8.912020e-03 -Si -3.581730e-02 5.416390e+00 5.434830e+00 3.186230e-01 1.743140e-01 2.317930e-01 -Si 2.731430e+00 8.127730e+00 5.431120e+00 3.774120e-01 -2.713610e-01 -4.508050e-02 -Si -3.142220e-04 2.714190e+00 8.164710e+00 -4.592590e-01 4.225070e-01 -1.026820e-02 -Si 2.699520e+00 5.391490e+00 8.148420e+00 3.368240e-01 5.581660e-01 -2.810340e-02 -Si 5.437140e+00 8.131660e+00 8.173390e+00 2.451010e-01 -1.301660e-01 -6.564110e-02 -Si -1.245360e-02 8.158780e+00 8.126800e+00 2.132220e-01 -2.066630e-01 1.598000e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968784e+02 stress="-2.720355e+02 -2.055692e+02 -2.862501e+02 1.102230e+03 -1.513101e+03 -1.954704e+03" pbc="T T T" -Si 6.749080e+00 1.348260e+00 1.347790e+00 -6.341150e-03 -7.417830e-02 4.111050e-02 -Si 9.541710e+00 4.025260e+00 1.306950e+00 -9.877710e-02 5.449730e-01 3.199470e-02 -Si 9.447640e+00 1.388460e+00 4.080530e+00 7.169860e-01 -6.005060e-01 -2.592850e-01 -Si 1.363180e+00 1.383450e+00 1.363090e+00 2.187050e-01 -5.081540e-01 4.147330e-01 -Si 4.111030e+00 4.144200e+00 1.365290e+00 -2.957170e-01 -5.582000e-01 5.691650e-01 -Si 6.815670e+00 6.848540e+00 1.377660e+00 7.573320e-02 1.539580e-01 -3.470320e-01 -Si 9.480470e+00 9.519550e+00 1.411730e+00 4.884730e-01 4.488110e-01 -3.072570e-01 -Si 4.066840e+00 1.375670e+00 4.086600e+00 1.501930e-01 -6.263190e-01 -9.837890e-02 -Si 6.797540e+00 4.114440e+00 4.026900e+00 -1.160470e-01 -2.688540e-01 1.335700e-02 -Si 9.512400e+00 6.757670e+00 4.065960e+00 1.316920e-01 4.647840e-01 -4.244320e-01 -Si 6.770180e+00 1.395730e+00 6.798850e+00 3.745190e-01 -6.239480e-01 -3.830760e-01 -Si 9.423480e+00 4.099260e+00 6.789250e+00 1.053810e+00 -8.731170e-01 -1.439770e-03 -Si 9.514390e+00 1.323270e+00 9.531650e+00 9.736430e-02 -1.260770e-02 -5.761980e-01 -Si 1.352870e+00 6.810460e+00 1.302790e+00 3.002820e-01 9.784990e-02 7.509810e-01 -Si 4.033140e+00 9.498730e+00 1.346500e+00 2.820410e-01 6.181720e-02 2.326490e-01 -Si 1.310870e+00 4.054830e+00 4.099080e+00 4.670370e-01 2.042780e-01 -1.849510e-01 -Si 4.105570e+00 6.786520e+00 4.046730e+00 -6.452560e-01 1.669650e-01 3.805560e-02 -Si 6.822830e+00 9.485040e+00 4.140310e+00 -5.530690e-01 3.954580e-01 -7.090420e-01 -Si 1.336210e+00 1.374570e+00 6.809840e+00 -4.889260e-02 -4.202760e-01 -4.325320e-01 -Si 4.044960e+00 4.037900e+00 6.765630e+00 2.445980e-01 3.795990e-01 1.979270e-01 -Si 6.799060e+00 6.769490e+00 6.789190e+00 -6.269500e-01 2.166120e-01 -1.694020e-01 -Si 9.514240e+00 9.521620e+00 6.797350e+00 -2.149380e-01 -2.459990e-01 -6.733560e-01 -Si 4.048690e+00 1.361530e+00 9.475100e+00 3.549880e-01 -2.915740e-01 5.014680e-01 -Si 6.781790e+00 4.069370e+00 9.501260e+00 2.589110e-01 -7.128350e-02 2.789840e-01 -Si 9.510410e+00 6.774430e+00 9.492180e+00 2.780300e-01 2.696020e-01 -5.255560e-02 -Si 1.402210e+00 9.468420e+00 4.104020e+00 -5.231470e-01 4.411800e-01 -2.007280e-01 -Si 1.366840e+00 6.790600e+00 6.777790e+00 -3.949150e-01 -3.665860e-01 1.425510e-01 -Si 4.113800e+00 9.453200e+00 6.810230e+00 -6.644430e-01 5.059570e-01 -3.426090e-01 -Si 1.385360e+00 4.057430e+00 9.538860e+00 2.100520e-01 -3.069900e-01 -3.389680e-01 -Si 4.072570e+00 6.763070e+00 9.516310e+00 4.955250e-02 8.410500e-02 2.733330e-02 -Si 6.809850e+00 9.499570e+00 9.524160e+00 -2.738380e-01 1.875890e-01 -3.893720e-01 -Si 1.360780e+00 9.532350e+00 9.462160e+00 -2.079400e-01 -3.809470e-01 2.913710e-01 -Si 5.395570e+00 -2.539100e-02 4.749310e-03 1.070900e-01 3.334940e-01 -3.840220e-01 -Si 8.144190e+00 2.646700e+00 -1.472190e-02 -1.683890e-01 7.587210e-01 4.053070e-02 -Si 8.076330e+00 3.162490e-02 2.742750e+00 6.150890e-01 -4.096630e-01 -1.163640e-02 -Si 2.445800e-02 -3.890400e-03 2.388650e-02 -2.840320e-01 -9.470760e-02 3.303100e-02 -Si 2.776900e+00 2.717070e+00 5.963790e-02 -4.482370e-01 3.113840e-01 -6.728540e-01 -Si 5.481360e+00 5.466400e+00 3.915980e-02 -2.218880e-01 2.228910e-02 -5.439330e-01 -Si 8.200410e+00 8.185020e+00 -1.183920e-02 -4.297440e-01 -5.196250e-01 3.785780e-01 -Si 2.703030e+00 -2.178160e-02 2.727190e+00 1.455480e-01 5.249840e-01 1.672280e-03 -Si 5.442990e+00 2.723910e+00 2.713790e+00 -3.541840e-01 3.042270e-01 -6.398800e-02 -Si 8.172540e+00 5.432000e+00 2.643930e+00 1.662960e-01 -7.722480e-02 4.254160e-01 -Si 5.446190e+00 -2.658060e-02 5.448420e+00 -2.358200e-01 4.725990e-01 1.687670e-01 -Si 8.115790e+00 2.727890e+00 5.378050e+00 -3.157690e-01 4.478210e-01 8.378960e-01 -Si 8.159150e+00 -5.846960e-03 8.123000e+00 -3.542140e-01 3.373380e-01 4.987770e-01 -Si 7.094680e-02 5.444210e+00 -3.057000e-02 -1.132480e+00 -4.150470e-01 1.624090e-01 -Si 2.707770e+00 8.157810e+00 -3.176090e-02 -1.094200e-03 -5.721680e-02 -1.538050e-01 -Si -3.056390e-03 2.704010e+00 2.731050e+00 -2.796220e-01 1.189090e-02 -1.806040e-01 -Si 2.671630e+00 5.453840e+00 2.731920e+00 3.040990e-01 -1.521430e-01 -3.018780e-01 -Si 5.428800e+00 8.205710e+00 2.736140e+00 2.761560e-01 -4.708350e-01 -1.691950e-01 -Si 1.144780e-03 3.918490e-03 5.418630e+00 -1.016500e-01 1.495390e-01 8.458360e-02 -Si 2.680850e+00 2.689700e+00 5.444550e+00 3.016470e-02 2.877620e-01 -2.155170e-01 -Si 5.397550e+00 5.424460e+00 5.393340e+00 6.309480e-01 -9.304680e-02 5.296300e-01 -Si 8.165990e+00 8.126810e+00 5.432700e+00 2.711890e-01 -1.094990e-01 4.004080e-01 -Si 2.708680e+00 3.281410e-03 8.106650e+00 2.634160e-01 -1.128340e-01 1.299970e-01 -Si 5.422410e+00 2.711940e+00 8.148080e+00 -2.541540e-01 3.091800e-01 -4.230130e-02 -Si 8.135150e+00 5.436720e+00 8.139390e+00 -2.433300e-01 -6.252490e-02 4.237640e-01 -Si 3.310590e-02 8.164610e+00 2.712380e+00 -4.363460e-01 -4.724050e-01 2.479120e-01 -Si -3.471930e-02 5.412830e+00 5.439040e+00 2.008430e-01 1.890030e-01 2.432550e-01 -Si 2.743640e+00 8.106340e+00 5.426150e+00 3.215230e-01 1.603750e-01 2.506570e-01 -Si -2.129430e-03 2.713000e+00 8.163530e+00 -5.950670e-01 4.649370e-01 4.843160e-02 -Si 2.706940e+00 5.402440e+00 8.150470e+00 1.636730e-01 1.565530e-01 -1.116910e-01 -Si 5.422740e+00 8.130530e+00 8.178640e+00 6.936610e-01 -3.100910e-01 -6.403950e-02 -Si -2.601960e-02 8.163860e+00 8.115940e+00 5.836290e-01 -2.792350e-01 3.686810e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965596e+02 stress="-3.774089e+02 -3.661355e+02 -3.915481e+02 6.331333e+02 -1.037272e+03 -1.378104e+03" pbc="T T T" -Si 6.738780e+00 1.329350e+00 1.350350e+00 2.186600e-01 2.736480e-01 -1.415390e-02 -Si 9.552660e+00 4.018650e+00 1.291750e+00 -2.104770e-01 5.857730e-01 3.556120e-01 -Si 9.440690e+00 1.404930e+00 4.089560e+00 7.638370e-01 -9.354890e-01 -4.508720e-01 -Si 1.364300e+00 1.381660e+00 1.367700e+00 2.702790e-01 -4.710740e-01 3.802240e-01 -Si 4.115490e+00 4.149170e+00 1.374980e+00 -3.175030e-01 -5.695930e-01 3.596610e-01 -Si 6.819730e+00 6.861170e+00 1.379550e+00 1.051240e-02 1.124870e-01 -3.251950e-01 -Si 9.481190e+00 9.522630e+00 1.431270e+00 3.970820e-01 6.311660e-01 -6.849750e-01 -Si 4.061790e+00 1.378770e+00 4.089380e+00 2.680540e-01 -5.642590e-01 -1.416660e-01 -Si 6.798700e+00 4.118330e+00 4.017110e+00 -1.624800e-01 -2.342170e-01 1.872450e-01 -Si 9.504490e+00 6.755310e+00 4.067740e+00 3.035770e-01 5.284560e-01 -5.095900e-01 -Si 6.771690e+00 1.391510e+00 6.798560e+00 3.122390e-01 -5.393660e-01 -4.495630e-01 -Si 9.413950e+00 4.101300e+00 6.795410e+00 1.153560e+00 -1.052530e+00 -2.807280e-01 -Si 9.507430e+00 1.323320e+00 9.539480e+00 3.413080e-01 -5.517280e-02 -7.173230e-01 -Si 1.363290e+00 6.813980e+00 1.280790e+00 1.446440e-01 6.273320e-02 1.224800e+00 -Si 4.039520e+00 9.487530e+00 1.339340e+00 5.818800e-02 3.701750e-01 4.798210e-01 -Si 1.296490e+00 4.044200e+00 4.092080e+00 6.542600e-01 3.316220e-01 8.150130e-02 -Si 4.109700e+00 6.797970e+00 4.050470e+00 -6.523100e-01 -4.878690e-02 -2.211980e-01 -Si 6.837500e+00 9.481980e+00 4.136210e+00 -8.881960e-01 4.946300e-01 -4.877770e-01 -Si 1.333610e+00 1.367130e+00 6.799250e+00 -1.483070e-01 -3.550150e-01 -7.802430e-02 -Si 4.052780e+00 4.042650e+00 6.752120e+00 4.166390e-05 2.095770e-01 5.559470e-01 -Si 6.802150e+00 6.759100e+00 6.791360e+00 -7.717160e-01 4.577830e-01 -2.564980e-01 -Si 9.519950e+00 9.518070e+00 6.789340e+00 -4.298640e-01 -8.788290e-02 -5.986190e-01 -Si 4.046510e+00 1.362070e+00 9.469110e+00 2.740130e-01 -4.393160e-01 7.378680e-01 -Si 6.779010e+00 4.075670e+00 9.497160e+00 3.529620e-01 -1.736500e-01 3.094700e-01 -Si 9.521860e+00 6.772690e+00 9.496610e+00 7.183610e-02 2.397150e-01 -2.177330e-01 -Si 1.402300e+00 9.469040e+00 4.114450e+00 -5.663640e-01 4.226970e-01 -2.212340e-01 -Si 1.370310e+00 6.787490e+00 6.780500e+00 -4.113140e-01 -3.113760e-01 1.008100e-01 -Si 4.117160e+00 9.449170e+00 6.829970e+00 -7.251110e-01 4.174010e-01 -7.244580e-01 -Si 1.380820e+00 4.052710e+00 9.546160e+00 3.795260e-01 -1.732700e-01 -5.615750e-01 -Si 4.067230e+00 6.759870e+00 9.506770e+00 2.146600e-01 1.991940e-01 4.127250e-01 -Si 6.804440e+00 9.502410e+00 9.520410e+00 -1.669210e-01 1.992990e-01 -3.851320e-01 -Si 1.363730e+00 9.542900e+00 9.451870e+00 -2.143710e-01 -7.244840e-01 3.941010e-01 -Si 5.389140e+00 -3.180010e-02 1.366240e-02 9.239350e-02 3.685880e-01 -6.628100e-01 -Si 8.145760e+00 2.646920e+00 -2.181020e-02 -3.893990e-01 6.456440e-01 2.138060e-01 -Si 8.063430e+00 3.455960e-02 2.764290e+00 9.300190e-01 -3.402260e-01 -2.524100e-01 -Si 4.716950e-02 -6.089000e-03 1.905430e-02 -7.441650e-01 -5.593600e-02 2.237710e-01 -Si 2.775920e+00 2.717180e+00 6.272110e-02 -3.589440e-01 3.173650e-01 -6.110680e-01 -Si 5.493480e+00 5.472350e+00 4.568780e-02 -4.595530e-01 5.732940e-02 -6.459210e-01 -Si 8.200830e+00 8.182520e+00 -1.532720e-02 -3.085520e-01 -3.278910e-01 4.469550e-01 -Si 2.695700e+00 -2.092760e-02 2.728840e+00 3.644500e-01 3.833090e-01 -3.113260e-02 -Si 5.453990e+00 2.735430e+00 2.704590e+00 -5.902940e-01 1.315380e-02 1.204020e-01 -Si 8.167980e+00 5.432940e+00 2.635760e+00 3.611820e-01 -1.279510e-01 3.680810e-01 -Si 5.448920e+00 -3.294980e-02 5.451320e+00 -2.777220e-01 4.552180e-01 1.459760e-01 -Si 8.116130e+00 2.714240e+00 5.362970e+00 -4.771850e-01 8.747570e-01 1.167910e+00 -Si 8.163950e+00 5.154140e-03 8.113170e+00 -3.904320e-01 5.577960e-02 6.448340e-01 -Si 7.699910e-02 5.443240e+00 -3.144940e-02 -1.103360e+00 -3.988000e-01 1.024240e-01 -Si 2.711820e+00 8.164580e+00 -2.717520e-02 -1.728670e-03 -1.271200e-01 -5.561700e-01 -Si 8.068910e-04 2.695080e+00 2.742510e+00 -4.811370e-01 9.918700e-02 -4.892110e-01 -Si 2.668460e+00 5.445500e+00 2.740000e+00 3.020070e-01 1.098870e-01 -3.990920e-01 -Si 5.431150e+00 8.224530e+00 2.736480e+00 3.459970e-01 -7.592300e-01 -1.391270e-01 -Si -1.443330e-02 1.564800e-02 5.421060e+00 1.009700e-01 -3.590440e-02 -3.226590e-02 -Si 2.665120e+00 2.686990e+00 5.453990e+00 2.330180e-01 3.766260e-01 -4.631500e-01 -Si 5.381400e+00 5.429780e+00 5.392780e+00 1.059810e+00 -1.379850e-01 3.747410e-01 -Si 8.164510e+00 8.132600e+00 5.429890e+00 3.061570e-01 -3.216440e-01 4.863650e-01 -Si 2.707070e+00 -6.605510e-03 8.108420e+00 2.814700e-01 1.492570e-01 -1.987830e-05 -Si 5.418900e+00 2.702010e+00 8.157680e+00 -1.757430e-01 5.461630e-01 -3.319920e-01 -Si 8.139890e+00 5.433400e+00 8.129680e+00 -2.807630e-01 3.697360e-02 7.135150e-01 -Si 2.971000e-02 8.176060e+00 2.706030e+00 -2.453590e-01 -8.168730e-01 4.153310e-01 -Si -3.191360e-02 5.410870e+00 5.445270e+00 5.895670e-02 1.589960e-01 1.580370e-01 -Si 2.758490e+00 8.086320e+00 5.423290e+00 1.007650e-01 5.993110e-01 4.911840e-01 -Si -8.913350e-03 2.715670e+00 8.162750e+00 -5.337800e-01 3.320430e-01 7.394130e-02 -Si 2.715750e+00 5.414720e+00 8.151580e+00 -3.215610e-02 -2.577170e-01 -1.648980e-01 -Si 5.414150e+00 8.126810e+00 8.183310e+00 9.430290e-01 -3.763600e-01 -1.046130e-01 -Si -3.465060e-02 8.166580e+00 8.108180e+00 8.457380e-01 -2.968290e-01 4.831380e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.963664e+02 stress="-4.030146e+02 -4.899841e+02 -4.702303e+02 -4.010667e+01 -1.195378e+02 -3.974291e+02" pbc="T T T" -Si 6.730350e+00 1.312750e+00 1.352800e+00 4.219700e-01 5.824390e-01 -5.076110e-02 -Si 9.561770e+00 4.017000e+00 1.279580e+00 -3.664660e-01 5.239880e-01 6.395820e-01 -Si 9.440180e+00 1.413530e+00 4.094820e+00 6.531610e-01 -1.045990e+00 -4.986390e-01 -Si 1.367700e+00 1.375880e+00 1.375500e+00 2.529120e-01 -3.338890e-01 2.391340e-01 -Si 4.117230e+00 4.149310e+00 1.387650e+00 -3.198100e-01 -4.933680e-01 1.641830e-02 -Si 6.823880e+00 6.874680e+00 1.378680e+00 -5.689600e-02 -5.919950e-02 -2.575560e-01 -Si 9.485290e+00 9.530970e+00 1.445010e+00 2.633190e-01 5.945820e-01 -9.455540e-01 -Si 4.059010e+00 1.377110e+00 4.090970e+00 3.410540e-01 -3.789660e-01 -1.523640e-01 -Si 6.798490e+00 4.120220e+00 4.008930e+00 -1.785400e-01 -1.747660e-01 3.494410e-01 -Si 9.499130e+00 6.757380e+00 4.065250e+00 4.091460e-01 4.588040e-01 -4.358340e-01 -Si 6.775820e+00 1.382750e+00 6.794520e+00 1.557650e-01 -3.313360e-01 -3.737200e-01 -Si 9.414180e+00 4.094500e+00 6.799240e+00 1.032240e+00 -9.540790e-01 -4.500280e-01 -Si 9.503310e+00 1.322940e+00 9.541260e+00 4.618710e-01 -2.712130e-02 -6.928460e-01 -Si 1.374910e+00 6.818000e+00 1.269140e+00 -7.316740e-02 -2.747170e-02 1.456140e+00 -Si 4.046420e+00 9.479450e+00 1.336210e+00 -1.276600e-01 6.034240e-01 6.023380e-01 -Si 1.287650e+00 4.036410e+00 4.085730e+00 7.212990e-01 4.440250e-01 2.682510e-01 -Si 4.108340e+00 6.809000e+00 4.052380e+00 -5.150890e-01 -2.722710e-01 -3.795870e-01 -Si 6.844680e+00 9.483090e+00 4.127980e+00 -1.041590e+00 4.905330e-01 -1.723740e-01 -Si 1.329760e+00 1.356730e+00 6.788000e+00 -2.215400e-01 -1.737800e-01 2.895840e-01 -Si 4.060620e+00 4.049200e+00 6.743280e+00 -2.144660e-01 4.572200e-02 7.746780e-01 -Si 6.798780e+00 6.752560e+00 6.791380e+00 -6.925930e-01 5.794800e-01 -2.639220e-01 -Si 9.522050e+00 9.513770e+00 6.776320e+00 -5.376850e-01 7.237800e-02 -3.274440e-01 -Si 4.046660e+00 1.358940e+00 9.469350e+00 1.519460e-01 -4.437100e-01 8.085470e-01 -Si 6.779170e+00 4.080510e+00 9.495690e+00 3.281430e-01 -2.276440e-01 2.906760e-01 -Si 9.533900e+00 6.773000e+00 9.499220e+00 -1.738870e-01 1.927370e-01 -3.085900e-01 -Si 1.397590e+00 9.473230e+00 4.122990e+00 -5.059790e-01 3.286940e-01 -2.198230e-01 -Si 1.370320e+00 6.781740e+00 6.784090e+00 -3.198740e-01 -2.042420e-01 5.930440e-02 -Si 4.114430e+00 9.448700e+00 6.843610e+00 -5.932650e-01 2.785170e-01 -9.293270e-01 -Si 1.379430e+00 4.046550e+00 9.548680e+00 3.997050e-01 2.619750e-02 -7.188850e-01 -Si 4.063710e+00 6.758350e+00 9.500660e+00 3.437270e-01 2.801810e-01 6.392660e-01 -Si 6.797630e+00 9.506910e+00 9.513410e+00 -1.949760e-02 1.434790e-01 -2.820410e-01 -Si 1.364880e+00 9.547350e+00 9.444930e+00 -1.776690e-01 -9.015240e-01 4.582270e-01 -Si 5.383540e+00 -3.509870e-02 1.700110e-02 1.147160e-01 3.269130e-01 -7.770490e-01 -Si 8.144090e+00 2.652620e+00 -2.708190e-02 -4.762450e-01 4.343260e-01 3.594660e-01 -Si 8.058410e+00 3.459900e-02 2.783650e+00 1.087840e+00 -2.331030e-01 -5.106360e-01 -Si 6.361680e-02 -8.741950e-03 1.607570e-02 -1.027460e+00 1.905720e-02 3.196180e-01 -Si 2.771870e+00 2.719950e+00 6.063600e-02 -2.383000e-01 2.210720e-01 -4.379830e-01 -Si 5.501690e+00 5.478740e+00 4.677770e-02 -6.353220e-01 2.677130e-02 -5.954460e-01 -Si 8.198650e+00 8.177280e+00 -1.505550e-02 -1.360120e-01 -1.956400e-02 4.050520e-01 -Si 2.691450e+00 -1.684070e-02 2.730260e+00 5.215300e-01 1.590210e-01 -2.222930e-02 -Si 5.460000e+00 2.747030e+00 2.696430e+00 -7.229090e-01 -3.199090e-01 3.124410e-01 -Si 8.166460e+00 5.432820e+00 2.630720e+00 4.549520e-01 -1.177940e-01 2.870780e-01 -Si 5.449270e+00 -3.545920e-02 5.455430e+00 -3.024920e-01 3.680000e-01 6.341670e-02 -Si 8.112480e+00 2.707920e+00 5.357740e+00 -4.652660e-01 1.049760e+00 1.245900e+00 -Si 8.165450e+00 1.661040e-02 8.108760e+00 -3.468830e-01 -2.590540e-01 6.300890e-01 -Si 7.373960e-02 5.438910e+00 -3.144650e-02 -8.449700e-01 -2.970260e-01 4.583870e-02 -Si 2.715860e+00 8.170270e+00 -2.721310e-02 3.162370e-03 -1.788110e-01 -7.457210e-01 -Si 6.384690e-04 2.687010e+00 2.749820e+00 -5.427260e-01 1.894330e-01 -7.183930e-01 -Si 2.667880e+00 5.438070e+00 2.744710e+00 2.807230e-01 3.154560e-01 -4.165930e-01 -Si 5.436400e+00 8.236920e+00 2.735620e+00 3.112390e-01 -9.386280e-01 -1.140460e-01 -Si -2.916290e-02 2.705190e-02 5.423220e+00 2.776250e-01 -2.454840e-01 -1.475420e-01 -Si 2.651410e+00 2.687440e+00 5.459510e+00 4.468150e-01 3.717990e-01 -6.201400e-01 -Si 5.374180e+00 5.433940e+00 5.395370e+00 1.244970e+00 -1.517330e-01 1.429210e-01 -Si 8.165550e+00 8.135690e+00 5.431130e+00 1.946920e-01 -4.471370e-01 3.933450e-01 -Si 2.707820e+00 -1.524790e-02 8.110240e+00 2.166540e-01 3.594020e-01 -6.488920e-02 -Si 5.413920e+00 2.696650e+00 8.164490e+00 -2.495380e-02 6.250150e-01 -5.364570e-01 -Si 8.142290e+00 5.430370e+00 8.125960e+00 -2.311750e-01 1.058060e-01 8.052700e-01 -Si 2.422660e-02 8.180660e+00 2.703170e+00 -2.665840e-02 -9.233070e-01 4.777680e-01 -Si -2.859770e-02 5.410250e+00 5.452800e+00 -7.725670e-02 1.003970e-01 -1.292550e-02 -Si 2.774110e+00 8.071390e+00 5.424560e+00 -2.513390e-01 9.480500e-01 6.046810e-01 -Si -2.014410e-02 2.721090e+00 8.162570e+00 -2.815730e-01 6.240280e-02 6.247150e-02 -Si 2.724310e+00 5.424860e+00 8.151310e+00 -2.018460e-01 -5.779340e-01 -1.651680e-01 -Si 5.413480e+00 8.119960e+00 8.187060e+00 9.440800e-01 -3.043780e-01 -1.775590e-01 -Si -3.614260e-02 8.166780e+00 8.104480e+00 9.338020e-01 -2.646450e-01 4.751220e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.963990e+02 stress="-2.802268e+02 -4.405531e+02 -4.343248e+02 -6.629067e+02 8.640492e+02 6.897957e+02" pbc="T T T" -Si 6.725480e+00 1.301090e+00 1.354840e+00 5.511840e-01 7.873190e-01 -6.014060e-02 -Si 9.567720e+00 4.019800e+00 1.272810e+00 -5.375020e-01 3.836650e-01 8.041910e-01 -Si 9.445200e+00 1.413320e+00 4.095900e+00 4.219580e-01 -9.110590e-01 -4.044450e-01 -Si 1.373210e+00 1.367290e+00 1.385310e+00 1.671780e-01 -1.336670e-01 2.673760e-02 -Si 4.116240e+00 4.145270e+00 1.400440e+00 -3.039900e-01 -3.474950e-01 -3.725870e-01 -Si 6.827550e+00 6.887610e+00 1.375610e+00 -1.037940e-01 -3.262460e-01 -1.760340e-01 -Si 9.491650e+00 9.544250e+00 1.450760e+00 1.274460e-01 3.378540e-01 -1.033060e+00 -Si 4.059120e+00 1.372240e+00 4.091270e+00 3.479290e-01 -1.390420e-01 -1.259990e-01 -Si 6.796770e+00 4.120610e+00 4.003700e+00 -1.538540e-01 -1.126950e-01 4.490000e-01 -Si 9.497230e+00 6.763320e+00 4.059110e+00 4.319330e-01 2.699720e-01 -2.338960e-01 -Si 6.781240e+00 1.371190e+00 6.787360e+00 -5.517510e-02 -4.831370e-02 -1.781530e-01 -Si 9.423150e+00 4.079680e+00 6.799320e+00 7.384060e-01 -6.029980e-01 -4.582890e-01 -Si 9.503060e+00 1.322370e+00 9.537190e+00 4.321790e-01 5.583830e-02 -5.184340e-01 -Si 1.385900e+00 6.821760e+00 1.269770e+00 -3.004710e-01 -1.460900e-01 1.388410e+00 -Si 4.052280e+00 9.476460e+00 1.338130e+00 -2.355640e-01 7.024550e-01 5.654200e-01 -Si 1.284910e+00 4.032410e+00 4.081600e+00 6.629010e-01 5.256890e-01 3.287060e-01 -Si 4.102630e+00 6.817720e+00 4.051130e+00 -2.737200e-01 -4.500870e-01 -3.954300e-01 -Si 6.843060e+00 9.488330e+00 4.118290e+00 -9.867240e-01 3.825510e-01 1.632490e-01 -Si 1.324040e+00 1.344890e+00 6.779170e+00 -2.399800e-01 8.766900e-02 5.716810e-01 -Si 4.066680e+00 4.056180e+00 6.740950e+00 -3.491090e-01 -7.721210e-02 7.924960e-01 -Si 6.789600e+00 6.750900e+00 6.789200e+00 -4.074120e-01 5.570040e-01 -1.885680e-01 -Si 9.519630e+00 9.510050e+00 6.760590e+00 -5.095000e-01 1.848240e-01 7.747060e-02 -Si 4.048110e+00 1.352120e+00 9.476390e+00 2.670690e-02 -2.948900e-01 6.878880e-01 -Si 6.782080e+00 4.083430e+00 9.496680e+00 1.919040e-01 -2.282070e-01 2.369850e-01 -Si 9.544450e+00 6.774960e+00 9.499250e+00 -3.980530e-01 1.507370e-01 -3.018070e-01 -Si 1.388610e+00 9.480200e+00 4.129650e+00 -3.471020e-01 1.754830e-01 -2.155110e-01 -Si 1.367640e+00 6.774250e+00 6.788180e+00 -1.551060e-01 -7.533060e-02 1.766240e-02 -Si 4.106720e+00 9.450620e+00 6.849430e+00 -3.055190e-01 1.374140e-01 -9.239750e-01 -Si 1.381370e+00 4.040610e+00 9.545100e+00 2.794250e-01 2.247570e-01 -7.668050e-01 -Si 4.063100e+00 6.759200e+00 9.499880e+00 4.063190e-01 2.978860e-01 6.468110e-01 -Si 6.790670e+00 9.512590e+00 9.504060e+00 1.429730e-01 2.377760e-02 -1.018900e-01 -Si 1.364520e+00 9.544210e+00 9.441900e+00 -1.149880e-01 -8.631090e-01 4.797630e-01 -Si 5.378960e+00 -3.562770e-02 1.380550e-02 1.849050e-01 2.322390e-01 -6.972800e-01 -Si 8.138450e+00 2.662020e+00 -2.931030e-02 -3.981120e-01 1.796770e-01 4.435950e-01 -Si 8.062580e+00 3.264170e-02 2.798640e+00 1.046930e+00 -1.181840e-01 -7.536440e-01 -Si 7.140350e-02 -1.121630e-02 1.575620e-02 -1.082510e+00 1.145730e-01 2.962690e-01 -Si 2.765780e+00 2.724560e+00 5.483080e-02 -1.162430e-01 5.309230e-02 -2.067440e-01 -Si 5.504520e+00 5.485320e+00 4.284980e-02 -7.074210e-01 -6.925770e-02 -4.109550e-01 -Si 8.195300e+00 8.171900e+00 -1.137600e-02 4.014330e-02 3.278580e-01 2.640690e-01 -Si 2.691600e+00 -1.139840e-02 2.731520e+00 5.729260e-01 -7.999240e-02 4.137510e-02 -Si 5.459890e+00 2.755910e+00 2.690930e+00 -7.227520e-01 -6.107820e-01 4.668820e-01 -Si 8.168750e+00 5.431740e+00 2.628170e+00 4.236220e-01 -4.598800e-02 2.220650e-01 -Si 5.447040e+00 -3.483100e-02 5.460060e+00 -3.113350e-01 2.486620e-01 -5.330920e-02 -Si 8.104960e+00 2.710420e+00 5.363030e+00 -2.971320e-01 9.403410e-01 1.066120e+00 -Si 8.164020e+00 2.587310e-02 8.109660e+00 -2.462610e-01 -5.300230e-01 4.765450e-01 -Si 6.333240e-02 5.432080e+00 -3.103190e-02 -4.338800e-01 -1.356950e-01 1.380130e-02 -Si 2.719920e+00 8.174440e+00 -3.345180e-02 5.748040e-03 -2.118600e-01 -6.522530e-01 -Si -4.077410e-03 2.680560e+00 2.751060e+00 -4.459900e-01 2.644630e-01 -8.138510e-01 -Si 2.669690e+00 5.433280e+00 2.745900e+00 2.473090e-01 4.132240e-01 -3.609310e-01 -Si 5.444250e+00 8.241340e+00 2.733780e+00 1.791900e-01 -9.771220e-01 -1.005340e-01 -Si -4.154670e-02 3.635910e-02 5.424130e+00 4.005450e-01 -4.387740e-01 -2.226180e-01 -Si 2.641500e+00 2.691010e+00 5.459810e+00 6.311350e-01 2.723800e-01 -6.357250e-01 -Si 5.377450e+00 5.436820e+00 5.399200e+00 1.144530e+00 -1.401360e-01 -9.233570e-02 -Si 8.168170e+00 8.135030e+00 5.435650e+00 -2.842650e-02 -4.558080e-01 1.546250e-01 -Si 2.710390e+00 -2.087790e-02 8.111560e+00 8.736480e-02 4.661420e-01 -5.312240e-02 -Si 5.408750e+00 2.696540e+00 8.166800e+00 1.523700e-01 5.328270e-01 -6.046850e-01 -Si 8.142730e+00 5.428210e+00 8.128990e+00 -1.232320e-01 1.278940e-01 6.730700e-01 -Si 1.849130e-02 8.177520e+00 2.704340e+00 1.604040e-01 -7.658190e-01 4.316430e-01 -Si -2.591870e-02 5.410490e+00 5.460190e+00 -1.763060e-01 3.687640e-02 -2.285300e-01 -Si 2.787540e+00 8.064470e+00 5.430910e+00 -6.582640e-01 1.127420e+00 5.563040e-01 -Si -3.370440e-02 2.727020e+00 8.162910e+00 9.385450e-02 -2.591500e-01 1.752870e-02 -Si 2.731170e+00 5.430160e+00 8.149660e+00 -3.042890e-01 -7.228160e-01 -1.085840e-01 -Si 5.420750e+00 8.110590e+00 8.189270e+00 7.110860e-01 -1.076650e-01 -2.615220e-01 -Si -2.976000e-02 8.164740e+00 8.104780e+00 8.192190e-01 -1.970480e-01 3.512860e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.965801e+02 stress="-9.835685e+01 -2.734220e+02 -3.087198e+02 -1.010963e+03 1.507744e+03 1.597181e+03" pbc="T T T" -Si 6.725280e+00 1.296080e+00 1.356380e+00 5.749070e-01 8.517160e-01 -4.223910e-02 -Si 9.569070e+00 4.025860e+00 1.272840e+00 -6.793120e-01 2.053650e-01 8.041220e-01 -Si 9.453800e+00 1.405430e+00 4.093570e+00 1.269260e-01 -5.694930e-01 -2.109200e-01 -Si 1.380130e+00 1.357550e+00 1.395330e+00 3.282760e-02 7.970830e-02 -2.095000e-01 -Si 4.112650e+00 4.138270e+00 1.410060e+00 -2.716530e-01 -1.693760e-01 -7.071420e-01 -Si 6.830360e+00 6.897710e+00 1.371020e+00 -1.159000e-01 -6.217610e-01 -1.078690e-01 -Si 9.499120e+00 9.560330e+00 1.447760e+00 2.241360e-02 -7.478760e-02 -9.305410e-01 -Si 4.062160e+00 1.366170e+00 4.090520e+00 2.781850e-01 8.110760e-02 -6.551180e-02 -Si 6.793760e+00 4.120030e+00 4.002260e+00 -8.339630e-02 -6.587260e-02 4.548240e-01 -Si 9.498980e+00 6.771520e+00 4.051010e+00 3.703610e-01 1.300730e-02 3.073880e-02 -Si 6.786190e+00 1.359230e+00 6.778710e+00 -2.632210e-01 2.375460e-01 8.318090e-02 -Si 9.438390e+00 4.059800e+00 6.795580e+00 3.502450e-01 -8.997360e-02 -3.032660e-01 -Si 9.506410e+00 1.322300e+00 9.528750e+00 2.623700e-01 1.585450e-01 -2.413370e-01 -Si 1.394340e+00 6.824270e+00 1.282130e+00 -4.806620e-01 -2.593780e-01 1.041660e+00 -Si 4.056190e+00 9.479380e+00 1.344810e+00 -2.469520e-01 6.382300e-01 3.817390e-01 -Si 1.287790e+00 4.032890e+00 4.080180e+00 5.045200e-01 5.539040e-01 2.530100e-01 -Si 4.094590e+00 6.822640e+00 4.046600e+00 4.721870e-03 -5.385420e-01 -2.624890e-01 -Si 6.833100e+00 9.496810e+00 4.109950e+00 -7.414150e-01 1.910730e-01 4.320120e-01 -Si 1.316310e+00 1.333820e+00 6.775140e+00 -1.797560e-01 3.654340e-01 6.895860e-01 -Si 4.069810e+00 4.062540e+00 6.745270e+00 -3.755850e-01 -1.433580e-01 6.060610e-01 -Si 6.777020e+00 6.753920e+00 6.785440e+00 1.251660e-02 4.007580e-01 -5.460670e-02 -Si 9.512930e+00 9.507870e+00 6.745540e+00 -3.547670e-01 2.134100e-01 5.098550e-01 -Si 4.049810e+00 1.342840e+00 9.489220e+00 -6.541510e-02 -2.864300e-02 3.963980e-01 -Si 6.786580e+00 4.084430e+00 9.499700e+00 -1.664690e-02 -1.828840e-01 1.633170e-01 -Si 9.551650e+00 6.778230e+00 9.496760e+00 -5.464980e-01 1.279040e-01 -2.009760e-01 -Si 1.376700e+00 9.488660e+00 4.134450e+00 -1.196750e-01 -2.144350e-03 -2.234160e-01 -Si 1.363650e+00 6.766110e+00 6.792430e+00 3.631060e-02 4.468430e-02 -2.576090e-02 -Si 4.096440e+00 9.453740e+00 6.847440e+00 5.245640e-02 3.287430e-02 -7.247340e-01 -Si 1.385640e+00 4.036560e+00 9.535040e+00 6.490550e-02 3.565340e-01 -6.763360e-01 -Si 4.065910e+00 6.762560e+00 9.504500e+00 3.873330e-01 2.410320e-01 4.363820e-01 -Si 6.784920e+00 9.518450e+00 9.493850e+00 2.883960e-01 -1.336740e-01 1.100840e-01 -Si 1.363170e+00 9.533800e+00 9.442960e+00 -4.556600e-02 -6.179520e-01 4.586250e-01 -Si 5.375990e+00 -3.417300e-02 4.745180e-03 2.920270e-01 1.224030e-01 -4.448320e-01 -Si 8.129500e+00 2.672980e+00 -2.779000e-02 -1.734450e-01 -6.035700e-02 4.423750e-01 -Si 8.075610e+00 2.965730e-02 2.807190e+00 8.140430e-01 -1.991990e-02 -9.352950e-01 -Si 7.005330e-02 -1.271000e-02 1.790460e-02 -9.141290e-01 2.052940e-01 1.662250e-01 -Si 2.758670e+00 2.729610e+00 4.724520e-02 -2.064390e-02 -1.356520e-01 1.797740e-02 -Si 5.501360e+00 5.491270e+00 3.545190e-02 -6.585350e-01 -2.090600e-01 -1.434640e-01 -Si 8.192260e+00 8.169300e+00 -5.476030e-03 1.759840e-01 6.165080e-01 5.688570e-02 -Si 2.696590e+00 -6.605970e-03 2.733180e+00 5.004590e-01 -2.675800e-01 1.492510e-01 -Si 5.453670e+00 2.759630e+00 2.689380e+00 -5.894660e-01 -7.863060e-01 5.419990e-01 -Si 8.174590e+00 5.430300e+00 2.627550e+00 2.736210e-01 6.760260e-02 2.018030e-01 -Si 5.442150e+00 -3.206070e-02 5.464230e+00 -3.010590e-01 1.379130e-01 -1.718890e-01 -Si 8.094960e+00 2.720810e+00 5.377320e+00 -2.662820e-02 5.836760e-01 6.770640e-01 -Si 8.160480e+00 3.066540e-02 8.114600e+00 -1.226700e-01 -6.868550e-01 2.417990e-01 -Si 4.922950e-02 5.424090e+00 -3.047580e-02 2.021490e-02 5.095170e-02 1.352550e-02 -Si 2.724030e+00 8.176790e+00 -4.510080e-02 -8.402470e-04 -2.297860e-01 -2.925580e-01 -Si -1.252760e-02 2.676350e+00 2.745430e+00 -2.156900e-01 3.121260e-01 -7.423160e-01 -Si 2.673630e+00 5.431940e+00 2.744020e+00 2.058440e-01 3.880950e-01 -2.553280e-01 -Si 5.453590e+00 8.237480e+00 2.731060e+00 -1.989970e-02 -8.692710e-01 -9.618230e-02 -Si -5.053770e-02 4.193630e-02 5.423190e+00 4.576430e-01 -5.782250e-01 -2.263100e-01 -Si 2.636970e+00 2.696880e+00 5.454760e+00 7.431660e-01 1.050390e-01 -4.988330e-01 -Si 5.390350e+00 5.438500e+00 5.402280e+00 7.824340e-01 -1.098410e-01 -2.595800e-01 -Si 8.170530e+00 8.130540e+00 5.441440e+00 -2.881200e-01 -3.439390e-01 -1.521050e-01 -Si 2.713680e+00 -2.259440e-02 8.112470e+00 -7.075280e-02 4.478240e-01 2.308990e-02 -Si 5.404870e+00 2.700910e+00 8.164020e+00 2.995680e-01 3.044210e-01 -5.166850e-01 -Si 8.142140e+00 5.427120e+00 8.137670e+00 6.651260e-03 1.031290e-01 3.543290e-01 -Si 1.407880e-02 8.167950e+00 2.709150e+00 2.715470e-01 -3.956270e-01 2.966250e-01 -Si -2.470940e-02 5.411050e+00 5.465620e+00 -2.133030e-01 -9.335850e-03 -4.293200e-01 -Si 2.795340e+00 8.067090e+00 5.441930e+00 -1.015470e+00 1.095860e+00 3.529870e-01 -Si -4.644580e-02 2.730750e+00 8.163390e+00 4.872020e-01 -5.294540e-01 -4.625700e-02 -Si 2.735490e+00 5.429400e+00 8.147110e+00 -3.172930e-01 -6.580880e-01 -9.471330e-03 -Si 5.434010e+00 8.100350e+00 8.189250e+00 3.144420e-01 1.665260e-01 -3.305710e-01 -Si -1.647390e-02 8.161020e+00 8.108040e+00 5.201250e-01 -1.130670e-01 1.501120e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967484e+02 stress="-2.134147e+01 -1.678369e+02 -2.132742e+02 -9.864773e+02 1.596737e+03 2.071271e+03" pbc="T T T" -Si 6.729930e+00 1.298290e+00 1.357570e+00 4.890100e-01 7.696550e-01 -5.539030e-03 -Si 9.564650e+00 4.033690e+00 1.279650e+00 -7.422860e-01 3.472080e-02 6.414190e-01 -Si 9.463490e+00 1.392740e+00 4.089460e+00 -1.635270e-01 -1.113660e-01 1.460150e-02 -Si 1.387320e+00 1.348480e+00 1.403560e+00 -1.167000e-01 2.541660e-01 -4.170450e-01 -Si 4.106740e+00 4.129790e+00 1.413720e+00 -2.251130e-01 -8.458710e-03 -8.991840e-01 -Si 6.832210e+00 6.902520e+00 1.365480e+00 -9.111410e-02 -8.631110e-01 -6.885830e-02 -Si 9.506830e+00 9.575730e+00 1.436890e+00 -2.933260e-02 -5.319410e-01 -6.664600e-01 -Si 4.067530e+00 1.360730e+00 4.089220e+00 1.394140e-01 2.224360e-01 1.762120e-02 -Si 6.790070e+00 4.118860e+00 4.004660e+00 2.372260e-02 -4.682180e-02 3.653270e-01 -Si 9.503860e+00 6.779830e+00 4.043170e+00 2.381580e-01 -2.394840e-01 2.827060e-01 -Si 6.788930e+00 1.349250e+00 6.770780e+00 -4.089840e-01 4.482710e-01 3.389650e-01 -Si 9.456640e+00 4.039170e+00 6.789320e+00 -4.046030e-02 4.518930e-01 -3.706180e-02 -Si 9.511950e+00 1.323570e+00 9.518260e+00 -2.248700e-03 2.393090e-01 7.203780e-02 -Si 1.398720e+00 6.824580e+00 1.303300e+00 -5.674090e-01 -3.320450e-01 5.080770e-01 -Si 4.058040e+00 9.487680e+00 1.354700e+00 -1.674210e-01 4.196230e-01 1.069640e-01 -Si 1.294970e+00 4.038070e+00 4.080870e+00 2.935320e-01 5.059550e-01 6.899310e-02 -Si 4.086560e+00 6.823010e+00 4.039890e+00 2.399290e-01 -5.119250e-01 -1.008680e-02 -Si 6.816860e+00 9.506890e+00 4.105220e+00 -3.645410e-01 -4.114660e-02 5.531940e-01 -Si 1.307110e+00 1.325840e+00 6.776880e+00 -3.076920e-02 5.833190e-01 6.072370e-01 -Si 4.069800e+00 4.067700e+00 6.754700e+00 -2.898810e-01 -1.563700e-01 2.684620e-01 -Si 6.764580e+00 6.760310e+00 6.781230e+00 4.612000e-01 1.532190e-01 9.347380e-02 -Si 9.503230e+00 9.507440e+00 6.734810e+00 -1.183420e-01 1.443900e-01 8.496230e-01 -Si 4.050990e+00 1.333350e+00 9.505370e+00 -9.919650e-02 2.843450e-01 -2.214160e-03 -Si 6.790920e+00 4.083880e+00 9.504120e+00 -2.373960e-01 -1.092830e-01 8.267820e-02 -Si 9.554230e+00 6.782620e+00 9.492590e+00 -5.855480e-01 1.265640e-01 -3.705520e-02 -Si 1.363780e+00 9.497120e+00 4.137310e+00 1.270320e-01 -1.611420e-01 -2.504300e-01 -Si 1.359950e+00 6.758330e+00 6.796450e+00 2.045730e-01 1.325840e-01 -7.113080e-02 -Si 4.086580e+00 9.457190e+00 6.839330e+00 3.701780e-01 -1.397520e-02 -3.931010e-01 -Si 1.390450e+00 4.035490e+00 9.519270e+00 -1.774580e-01 3.784950e-01 -4.463940e-01 -Si 4.072000e+00 6.767930e+00 9.512760e+00 2.905900e-01 1.211160e-01 7.115950e-02 -Si 6.781610e+00 9.523170e+00 9.484570e+00 3.841590e-01 -2.878540e-01 2.987400e-01 -Si 1.361430e+00 9.518190e+00 9.447930e+00 1.270670e-02 -2.289220e-01 3.981660e-01 -Si 5.375540e+00 -3.164960e-02 -8.057690e-03 4.074270e-01 3.647650e-02 -8.357890e-02 -Si 8.119110e+00 2.683460e+00 -2.253550e-02 1.339660e-01 -2.372600e-01 3.504220e-01 -Si 8.095530e+00 2.647640e-02 2.807800e+00 4.393850e-01 4.268000e-02 -1.005710e+00 -Si 6.097160e-02 -1.246340e-02 2.143420e-02 -5.787700e-01 2.640910e-01 -2.858600e-02 -Si 2.751350e+00 2.733520e+00 3.976570e-02 2.794330e-02 -2.874080e-01 1.755170e-01 -Si 5.492620e+00 5.495420e+00 2.682930e-02 -4.994200e-01 -3.552240e-01 1.341730e-01 -Si 8.190690e+00 8.171880e+00 9.004400e-04 2.402550e-01 7.544840e-01 -1.669720e-01 -Si 2.705790e+00 -4.040670e-03 2.736120e+00 3.174810e-01 -3.565280e-01 2.656850e-01 -Si 5.442470e+00 2.756720e+00 2.692400e+00 -3.508870e-01 -7.982280e-01 5.111520e-01 -Si 8.182720e+00 5.429440e+00 2.628710e+00 4.093410e-02 1.872230e-01 2.355300e-01 -Si 5.434690e+00 -2.807670e-02 5.466940e+00 -2.639590e-01 6.729770e-02 -2.599710e-01 -Si 8.084740e+00 2.736110e+00 5.397350e+00 2.689910e-01 8.434770e-02 1.744480e-01 -Si 8.155880e+00 2.967320e-02 8.121610e+00 -1.088890e-02 -6.840850e-01 -1.230100e-03 -Si 3.524800e-02 5.416540e+00 -2.978590e-02 4.016510e-01 2.256000e-01 3.772450e-02 -Si 2.728110e+00 8.177190e+00 -5.914070e-02 -2.206500e-02 -2.366380e-01 2.366130e-01 -Si -2.277950e-02 2.674810e+00 2.733540e+00 8.522510e-02 3.311690e-01 -5.052600e-01 -Si 2.679330e+00 5.433860e+00 2.739960e+00 1.589800e-01 2.620680e-01 -1.335300e-01 -Si 5.462750e+00 8.226230e+00 2.727520e+00 -2.414440e-01 -6.378060e-01 -9.029950e-02 -Si -5.564390e-02 4.260750e-02 5.420360e+00 4.505330e-01 -6.332240e-01 -1.455910e-01 -Si 2.638740e+00 2.703630e+00 5.445510e+00 7.461820e-01 -8.430310e-02 -2.409150e-01 -Si 5.409860e+00 5.439250e+00 5.403220e+00 2.470560e-01 -7.095750e-02 -3.113850e-01 -Si 8.170460e+00 8.123160e+00 5.445950e+00 -4.941550e-01 -1.374690e-01 -4.292970e-01 -Si 2.716380e+00 -2.054340e-02 8.113600e+00 -2.134990e-01 3.203520e-01 1.330960e-01 -Si 5.403500e+00 2.707850e+00 8.156910e+00 3.652750e-01 1.292600e-02 -2.903470e-01 -Si 8.141590e+00 5.426890e+00 8.149330e+00 1.221280e-01 4.534080e-02 -5.733440e-02 -Si 1.193100e-02 8.155060e+00 2.716480e+00 2.889620e-01 7.651260e-02 1.082030e-01 -Si -2.527970e-02 5.411560e+00 5.467420e+00 -1.772810e-01 -2.580840e-02 -5.547930e-01 -Si 2.794540e+00 8.078970e+00 5.455890e+00 -1.214950e+00 8.587050e-01 3.761900e-02 -Si -5.506870e-02 2.730040e+00 8.163470e+00 7.891400e-01 -6.611540e-01 -1.062830e-01 -Si 2.737150e+00 5.423120e+00 8.144490e+00 -2.439820e-01 -4.073500e-01 1.049090e-01 -Si 5.449930e+00 8.091540e+00 8.186420e+00 -1.376960e-01 4.498880e-01 -3.611570e-01 -Si 1.193040e-03 8.156320e+00 8.112580e+00 1.010080e-01 -3.193190e-02 -6.773460e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968089e+02 stress="-1.332868e+02 -2.527415e+02 -2.564718e+02 -6.376902e+02 1.201040e+03 1.925429e+03" pbc="T T T" -Si 6.738720e+00 1.307010e+00 1.358720e+00 3.168310e-01 5.616740e-01 3.622320e-02 -Si 9.553930e+00 4.041860e+00 1.291890e+00 -6.847210e-01 -8.754460e-02 3.614050e-01 -Si 9.471830e+00 1.379090e+00 4.085450e+00 -3.782200e-01 3.436640e-01 2.008520e-01 -Si 1.393520e+00 1.341530e+00 1.408280e+00 -2.448460e-01 3.483700e-01 -5.460000e-01 -Si 4.098900e+00 4.121200e+00 1.409790e+00 -1.666900e-01 8.910210e-02 -8.938130e-01 -Si 6.833280e+00 6.900000e+00 1.359320e+00 -3.986460e-02 -9.734630e-01 -6.039750e-02 -Si 9.514320e+00 9.586630e+00 1.420370e+00 -2.164470e-02 -9.083490e-01 -3.078760e-01 -Si 4.074080e+00 1.357120e+00 4.088080e+00 -4.163520e-02 2.570410e-01 1.048490e-01 -Si 6.786580e+00 4.117260e+00 4.010140e+00 1.399150e-01 -6.167820e-02 2.085170e-01 -Si 9.510750e+00 6.786150e+00 4.037690e+00 6.260450e-02 -4.139090e-01 4.604920e-01 -Si 6.788230e+00 1.343020e+00 6.765700e+00 -4.516000e-01 5.290520e-01 5.199270e-01 -Si 9.474600e+00 4.022350e+00 6.782750e+00 -3.476030e-01 8.852500e-01 2.525680e-01 -Si 9.517450e+00 1.326850e+00 9.508370e+00 -2.903600e-01 2.644830e-01 3.476540e-01 -Si 1.398300e+00 6.822090e+00 1.328800e+00 -5.382250e-01 -3.359530e-01 -7.887970e-02 -Si 4.058500e+00 9.499500e+00 1.365500e+00 -2.500910e-02 9.760340e-02 -1.825730e-01 -Si 1.304670e+00 4.047530e+00 4.082110e+00 8.572310e-02 3.695440e-01 -1.646670e-01 -Si 4.080520e+00 6.819080e+00 4.033150e+00 3.604570e-01 -3.688830e-01 3.023100e-01 -Si 6.797530e+00 9.516630e+00 4.105100e+00 5.581760e-02 -2.532250e-01 4.785450e-01 -Si 1.297700e+00 1.322780e+00 6.783710e+00 1.951320e-01 6.739480e-01 3.438250e-01 -Si 4.067370e+00 4.071540e+00 6.766390e+00 -1.145600e-01 -1.346100e-01 -1.265980e-01 -Si 6.756020e+00 6.768010e+00 6.777790e+00 8.220310e-01 -1.206840e-01 2.089370e-01 -Si 9.492530e+00 9.508190e+00 6.731240e+00 1.333070e-01 -1.020760e-02 9.992690e-01 -Si 4.051370e+00 1.326280e+00 9.521490e+00 -6.893590e-02 5.587640e-01 -4.148290e-01 -Si 6.793270e+00 4.082390e+00 9.509240e+00 -4.042340e-01 -3.093110e-02 5.575530e-03 -Si 9.551860e+00 6.788100e+00 9.488110e+00 -5.091340e-01 1.355430e-01 1.400920e-01 -Si 1.351920e+00 9.504230e+00 4.138010e+00 3.368350e-01 -2.654670e-01 -2.919800e-01 -Si 1.357960e+00 6.751660e+00 6.799860e+00 3.039130e-01 1.770550e-01 -1.177550e-01 -Si 4.079800e+00 9.460560e+00 6.827870e+00 5.463060e-01 1.305910e-03 -2.051860e-02 -Si 1.393770e+00 4.037590e+00 9.499740e+00 -3.798990e-01 2.857690e-01 -1.090640e-01 -Si 4.080550e+00 6.774330e+00 9.521590e+00 1.374460e-01 -2.772780e-02 -3.374990e-01 -Si 6.781550e+00 9.525450e+00 9.477800e+00 4.051100e-01 -3.951310e-01 4.167900e-01 -Si 1.359770e+00 9.500650e+00 9.456290e+00 4.709480e-02 2.058850e-01 3.066930e-01 -Si 5.378560e+00 -2.877590e-02 -2.156260e-02 4.961410e-01 1.676740e-03 2.998310e-01 -Si 8.109870e+00 2.691970e+00 -1.432370e-02 4.314580e-01 -3.195300e-01 1.857580e-01 -Si 8.119180e+00 2.362630e-02 2.799870e+00 -1.463650e-03 5.530910e-02 -9.305330e-01 -Si 4.697320e-02 -9.985000e-03 2.471200e-02 -1.676440e-01 2.723890e-01 -2.322810e-01 -Si 2.744230e+00 2.735030e+00 3.371570e-02 2.186730e-02 -3.569770e-01 2.246340e-01 -Si 5.479650e+00 5.496540e+00 1.931040e-02 -2.654710e-01 -4.675040e-01 3.439480e-01 -Si 8.191120e+00 8.180800e+00 5.870830e-03 2.195900e-01 6.835570e-01 -3.517390e-01 -Si 2.717680e+00 -4.454060e-03 2.741310e+00 6.492120e-02 -3.295450e-01 3.380160e-01 -Si 5.428290e+00 2.747070e+00 2.699740e+00 -5.597030e-02 -6.326020e-01 3.701040e-01 -Si 8.191190e+00 5.430160e+00 2.631920e+00 -2.193160e-01 2.715040e-01 3.099210e-01 -Si 5.424990e+00 -2.347740e-02 5.467470e+00 -1.890000e-01 4.819020e-02 -2.913860e-01 -Si 8.076800e+00 2.752130e+00 5.418880e+00 5.124960e-01 -4.168940e-01 -3.182340e-01 -Si 8.151170e+00 2.292400e-02 8.128650e+00 6.418510e-02 -5.167470e-01 -1.879570e-01 -Si 2.459650e-02 5.410890e+00 -2.876580e-02 6.168110e-01 3.527310e-01 7.052530e-02 -Si 2.732000e+00 8.175550e+00 -7.112980e-02 -5.954180e-02 -2.373460e-01 7.918290e-01 -Si -3.230890e-02 2.676100e+00 2.717400e+00 3.730670e-01 3.286570e-01 -1.466210e-01 -Si 2.686390e+00 5.438000e+00 2.734740e+00 1.097570e-01 8.289160e-02 -2.883340e-02 -Si 5.469850e+00 8.209570e+00 2.723220e+00 -4.335070e-01 -3.330970e-01 -7.168260e-02 -Si -5.692010e-02 3.791520e-02 5.416340e+00 3.878960e-01 -5.834300e-01 8.787390e-03 -Si 2.646830e+00 2.709690e+00 5.434230e+00 6.213990e-01 -2.414860e-01 7.308320e-02 -Si 5.431460e+00 5.439380e+00 5.401570e+00 -3.242740e-01 -3.698760e-02 -2.378670e-01 -Si 8.166230e+00 8.114630e+00 5.446850e+00 -5.716720e-01 1.140810e-01 -5.903910e-01 -Si 2.717290e+00 -1.578500e-02 8.115870e+00 -3.002180e-01 1.314190e-01 2.380300e-01 -Si 5.405190e+00 2.714920e+00 8.147360e+00 3.224740e-01 -2.515350e-01 1.862850e-02 -Si 8.142060e+00 5.427040e+00 8.160510e+00 1.925250e-01 -2.364990e-02 -4.378160e-01 -Si 1.220530e-02 8.142810e+00 2.724720e+00 2.232190e-01 5.156730e-01 -8.910440e-02 -Si -2.732450e-02 5.411870e+00 5.464540e+00 -7.411930e-02 -1.433020e-02 -5.625690e-01 -Si 2.783470e+00 8.098120e+00 5.470150e+00 -1.176540e+00 4.648390e-01 -3.214220e-01 -Si -5.703910e-02 2.723780e+00 8.162650e+00 9.169660e-01 -6.110890e-01 -1.438630e-01 -Si 2.736750e+00 5.413430e+00 8.142760e+00 -1.111860e-01 -4.620180e-02 2.006010e-01 -Si 5.464720e+00 8.086550e+00 8.180520e+00 -5.260910e-01 6.693490e-01 -3.388590e-01 -Si 1.971160e-02 8.151330e+00 8.116570e+00 -3.401020e-01 3.039300e-02 -2.346130e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967949e+02 stress="-3.632050e+02 -4.830532e+02 -4.336808e+02 -1.092230e+02 5.691469e+02 1.133472e+03" pbc="T T T" -Si 6.750210e+00 1.320510e+00 1.360170e+00 1.042440e-01 2.705850e-01 6.766170e-02 -Si 9.537440e+00 4.049330e+00 1.307200e+00 -4.877100e-01 -1.349350e-01 3.646340e-02 -Si 9.477020e+00 1.368300e+00 4.083090e+00 -4.585510e-01 6.764540e-01 2.914560e-01 -Si 1.397660e+00 1.337500e+00 1.408380e+00 -3.240850e-01 3.446990e-01 -5.609970e-01 -Si 4.089640e+00 4.113320e+00 1.398330e+00 -9.743110e-02 9.787390e-02 -6.839690e-01 -Si 6.834020e+00 6.889260e+00 1.352640e+00 1.765250e-02 -9.039910e-01 -7.002040e-02 -Si 9.521670e+00 9.589850e+00 1.401200e+00 2.904430e-02 -1.099570e+00 5.761790e-02 -Si 4.080260e+00 1.355650e+00 4.087820e+00 -2.258790e-01 1.936810e-01 1.755670e-01 -Si 6.784270e+00 4.115120e+00 4.017410e+00 2.262980e-01 -1.063210e-01 3.354660e-02 -Si 9.518170e+00 6.789000e+00 4.036100e+00 -1.209990e-01 -4.557470e-01 5.293160e-01 -Si 6.783730e+00 1.341240e+00 6.764990e+00 -3.826120e-01 4.715540e-01 5.796010e-01 -Si 9.489680e+00 4.012970e+00 6.778310e+00 -5.145370e-01 1.108810e+00 4.741410e-01 -Si 9.520500e+00 1.332360e+00 9.501380e+00 -5.205330e-01 2.180890e-01 5.174610e-01 -Si 1.393340e+00 6.816760e+00 1.353680e+00 -4.031590e-01 -2.627740e-01 -5.844730e-01 -Si 4.058760e+00 9.512150e+00 1.374780e+00 1.376920e-01 -2.428880e-01 -4.146990e-01 -Si 1.315150e+00 4.060110e+00 4.081950e+00 -6.886990e-02 1.528580e-01 -3.722360e-01 -Si 4.077450e+00 6.812040e+00 4.028980e+00 3.297360e-01 -1.352530e-01 5.954660e-01 -Si 6.778640e+00 9.524260e+00 4.108950e+00 4.251070e-01 -3.851230e-01 2.137280e-01 -Si 1.289990e+00 1.325390e+00 6.793410e+00 4.598280e-01 6.000970e-01 -2.921830e-02 -Si 4.063980e+00 4.074240e+00 6.777030e+00 1.039390e-01 -1.028320e-01 -4.692780e-01 -Si 6.754400e+00 6.774700e+00 6.776100e+00 9.960990e-01 -3.501180e-01 2.591790e-01 -Si 9.482940e+00 9.508830e+00 6.736080e+00 3.324810e-01 -2.117200e-01 9.129300e-01 -Si 4.051190e+00 1.323920e+00 9.534120e+00 8.760380e-03 7.170160e-01 -7.413770e-01 -Si 6.792220e+00 4.080620e+00 9.514430e+00 -4.628640e-01 2.915790e-02 -6.113500e-02 -Si 9.545180e+00 6.794740e+00 9.484800e+00 -3.382800e-01 1.323980e-01 2.777840e-01 -Si 1.342890e+00 9.509110e+00 4.136210e+00 4.624360e-01 -2.971280e-01 -3.310640e-01 -Si 1.358500e+00 6.746470e+00 6.802260e+00 3.033000e-01 1.805430e-01 -1.652930e-01 -Si 4.077560e+00 9.463990e+00 6.816190e+00 5.210010e-01 6.995020e-02 2.949740e-01 -Si 1.393890e+00 4.042080e+00 9.479310e+00 -4.884630e-01 1.129230e-01 2.760200e-01 -Si 4.090250e+00 6.780500e+00 9.527590e+00 -4.011930e-02 -1.577190e-01 -6.606610e-01 -Si 6.784900e+00 9.524390e+00 9.474550e+00 3.410060e-01 -4.197180e-01 4.395090e-01 -Si 1.358510e+00 9.484830e+00 9.467280e+00 5.403160e-02 5.791040e-01 1.976210e-01 -Si 5.385810e+00 -2.584570e-02 -3.253990e-02 5.278830e-01 2.524600e-02 6.170390e-01 -Si 8.104260e+00 2.697810e+00 -4.541430e-03 6.241210e-01 -2.966620e-01 -1.373040e-02 -Si 8.142830e+00 2.121300e-02 2.784050e+00 -4.281270e-01 1.493190e-02 -7.082390e-01 -Si 3.151620e-02 -5.206820e-03 2.602780e-02 2.178760e-01 2.253690e-01 -3.902600e-01 -Si 2.737260e+00 2.733540e+00 2.950960e-02 -2.896880e-02 -3.278090e-01 1.552360e-01 -Si 5.464410e+00 5.493700e+00 1.465290e-02 -7.463670e-03 -5.160170e-01 4.251220e-01 -Si 8.193370e+00 8.195430e+00 7.883050e-03 1.212790e-01 3.979690e-01 -4.489850e-01 -Si 2.730110e+00 -7.625620e-03 2.749340e+00 -2.012050e-01 -2.021620e-01 3.150870e-01 -Si 5.413630e+00 2.732110e+00 2.710200e+00 2.348790e-01 -3.150350e-01 1.406170e-01 -Si 8.197790e+00 5.433160e+00 2.637800e+00 -4.484620e-01 2.861740e-01 3.921270e-01 -Si 5.413700e+00 -1.843580e-02 5.465540e+00 -6.708040e-02 6.824810e-02 -2.531370e-01 -Si 8.073180e+00 2.764670e+00 5.437770e+00 6.494570e-01 -7.925650e-01 -6.830060e-01 -Si 8.146970e+00 1.182600e-02 8.134150e+00 9.314080e-02 -2.252810e-01 -2.782320e-01 -Si 1.908820e-02 5.408210e+00 -2.714580e-02 6.171600e-01 4.055740e-01 9.562310e-02 -Si 2.735370e+00 8.171880e+00 -7.640650e-02 -1.072840e-01 -2.357060e-01 1.223790e+00 -Si -3.869960e-02 2.680200e+00 2.700030e+00 5.702020e-01 3.104510e-01 2.531650e-01 -Si 2.694390e+00 5.442850e+00 2.729240e+00 6.154070e-02 -9.411110e-02 3.671620e-02 -Si 5.473290e+00 8.190040e+00 2.718310e+00 -5.461310e-01 -2.267410e-02 -3.728450e-02 -Si -5.489530e-02 2.828970e-02 5.412420e+00 2.826260e-01 -4.252700e-01 2.019900e-01 -Si 2.660180e+00 2.713720e+00 5.423570e+00 3.795340e-01 -3.179260e-01 3.612400e-01 -Si 5.450350e+00 5.439190e+00 5.397940e+00 -7.820870e-01 -1.902950e-02 -6.605960e-02 -Si 8.157210e+00 8.107070e+00 5.442810e+00 -4.843290e-01 3.508170e-01 -5.847790e-01 -Si 2.715670e+00 -9.897930e-03 8.120160e+00 -3.062410e-01 -5.800280e-02 3.024170e-01 -Si 5.409580e+00 2.719900e+00 8.137970e+00 1.812610e-01 -4.092620e-01 3.283730e-01 -Si 8.144140e+00 5.427000e+00 8.168050e+00 2.000620e-01 -7.985330e-02 -6.695540e-01 -Si 1.436010e-02 8.134870e+00 2.732220e+00 1.062060e-01 8.001780e-01 -2.513090e-01 -Si -2.997310e-02 5.412070e+00 5.456920e+00 7.460190e-02 1.168660e-02 -4.427300e-01 -Si 2.762490e+00 8.121200e+00 5.481670e+00 -8.767530e-01 -5.671570e-03 -6.412000e-01 -Si -5.128560e-02 2.712390e+00 8.160620e+00 8.334160e-01 -3.903760e-01 -1.511970e-01 -Si 2.735410e+00 5.403340e+00 8.142710e+00 3.919680e-02 3.199380e-01 2.435400e-01 -Si 5.475100e+00 8.087220e+00 8.171750e+00 -7.514990e-01 7.631520e-01 -2.627890e-01 -Si 3.536940e-02 8.146590e+00 8.118630e+00 -6.973740e-01 6.372130e-02 -2.952150e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967994e+02 stress="-5.543864e+02 -6.808118e+02 -6.192227e+02 4.302131e+02 -6.614073e+01 -7.803311e+01" pbc="T T T" -Si 6.762600e+00 1.336300e+00 1.362180e+00 -9.295770e-02 -4.292400e-02 7.514250e-02 -Si 9.516850e+00 4.055690e+00 1.322840e+00 -1.668820e-01 -1.028030e-01 -2.538620e-01 -Si 9.478380e+00 1.363170e+00 4.083140e+00 -3.794710e-01 7.991030e-01 2.609290e-01 -Si 1.399050e+00 1.336360e+00 1.403750e+00 -3.437470e-01 2.559610e-01 -4.542520e-01 -Si 4.079550e+00 4.106210e+00 1.381110e+00 -1.734780e-02 2.316910e-02 -3.151160e-01 -Si 6.834900e+00 6.870880e+00 1.345350e+00 5.687260e-02 -6.507760e-01 -7.648270e-02 -Si 9.529260e+00 9.583800e+00 1.382480e+00 8.506260e-02 -1.047760e+00 3.449220e-01 -Si 4.084530e+00 1.355800e+00 4.089050e+00 -3.730430e-01 7.204880e-02 2.126790e-01 -Si 6.783870e+00 4.112050e+00 4.024990e+00 2.490200e-01 -1.648820e-01 -1.056150e-01 -Si 9.524580e+00 6.788050e+00 4.038960e+00 -2.766710e-01 -3.453660e-01 4.824060e-01 -Si 6.776000e+00 1.343440e+00 6.769180e+00 -2.231910e-01 3.118140e-01 5.061760e-01 -Si 9.500450e+00 4.012940e+00 6.777840e+00 -5.261100e-01 1.079870e+00 5.594100e-01 -Si 9.519170e+00 1.339690e+00 9.498730e+00 -6.221190e-01 1.055250e-01 5.370440e-01 -Si 1.384970e+00 6.809230e+00 1.373670e+00 -2.024640e-01 -1.311220e-01 -9.033200e-01 -Si 4.060180e+00 9.522760e+00 1.380570e+00 2.741280e-01 -5.092310e-01 -5.357760e-01 -Si 1.325100e+00 4.073970e+00 4.078670e+00 -1.379430e-01 -1.112770e-01 -4.812290e-01 -Si 4.077130e+00 6.803860e+00 4.029860e+00 1.634750e-01 1.370720e-01 7.862570e-01 -Si 6.763310e+00 9.528660e+00 4.114550e+00 6.666060e-01 -4.043990e-01 -1.768510e-01 -Si 1.286210e+00 1.333040e+00 6.802860e+00 7.029950e-01 3.684020e-01 -4.082270e-01 -Si 4.061470e+00 4.076040e+00 6.783740e+00 3.063290e-01 -8.229370e-02 -6.638110e-01 -Si 6.761160e+00 6.778460e+00 6.776580e+00 9.281180e-01 -4.751720e-01 2.305880e-01 -Si 9.476130e+00 9.507650e+00 6.748600e+00 4.301380e-01 -3.990110e-01 6.092690e-01 -Si 4.051100e+00 1.327600e+00 9.540490e+00 1.014880e-01 7.078560e-01 -8.996940e-01 -Si 6.787300e+00 4.079080e+00 9.519090e+00 -3.869590e-01 5.527760e-02 -1.156620e-01 -Si 9.535640e+00 6.802480e+00 9.483820e+00 -1.149270e-01 9.067150e-02 3.380700e-01 -Si 1.337750e+00 9.511500e+00 4.131580e+00 4.775950e-01 -2.577160e-01 -3.434970e-01 -Si 1.361580e+00 6.742830e+00 6.803240e+00 1.986740e-01 1.587990e-01 -2.113270e-01 -Si 4.079660e+00 9.468030e+00 6.806950e+00 2.967480e-01 1.693330e-01 4.753630e-01 -Si 1.389900e+00 4.047530e+00 9.461240e+00 -4.750370e-01 -7.802380e-02 6.347810e-01 -Si 4.099620e+00 6.785370e+00 9.528060e+00 -2.086860e-01 -2.246210e-01 -7.920190e-01 -Si 6.791130e+00 9.519810e+00 9.475000e+00 1.999510e-01 -3.409990e-01 3.705980e-01 -Si 1.357690e+00 9.473870e+00 9.479960e+00 4.044040e-02 7.996920e-01 8.623500e-02 -Si 5.397530e+00 -2.266680e-02 -3.831750e-02 4.820350e-01 9.287480e-02 7.950460e-01 -Si 8.103890e+00 2.701160e+00 5.130980e-03 6.458910e-01 -1.818710e-01 -2.021430e-01 -Si 8.162860e+00 1.890130e-02 2.762230e+00 -7.651500e-01 -6.190730e-02 -3.732770e-01 -Si 1.785010e-02 1.473010e-03 2.405510e-02 4.918510e-01 1.309560e-01 -4.597430e-01 -Si 2.730040e+00 2.729290e+00 2.656990e-02 -9.729980e-02 -2.163220e-01 -7.037190e-03 -Si 5.449090e+00 5.486480e+00 1.353800e-02 2.213160e-01 -4.882090e-01 3.554270e-01 -Si 8.196640e+00 8.213360e+00 6.122320e-03 -2.673780e-02 -5.187390e-02 -4.303620e-01 -Si 2.740840e+00 -1.249200e-02 2.759990e+00 -4.245890e-01 -1.704430e-02 1.685100e-01 -Si 5.400940e+00 2.714500e+00 2.721830e+00 4.615890e-01 9.032070e-02 -1.309590e-01 -Si 8.200600e+00 5.438570e+00 2.647020e+00 -5.985430e-01 2.152110e-01 4.392210e-01 -Si 5.401860e+00 -1.280110e-02 5.461480e+00 1.004420e-01 9.787680e-02 -1.508900e-01 -Si 8.075050e+00 2.770540e+00 5.450950e+00 6.561520e-01 -9.621430e-01 -8.408640e-01 -Si 8.143540e+00 -1.172040e-03 8.137330e+00 8.123810e-02 1.145130e-01 -2.621120e-01 -Si 1.873320e-02 5.408960e+00 -2.471790e-02 4.127210e-01 3.743940e-01 1.020030e-01 -Si 2.737820e+00 8.166190e+00 -7.134940e-02 -1.506220e-01 -2.278740e-01 1.408870e+00 -Si -4.029260e-02 2.686950e+00 2.684800e+00 6.289860e-01 2.742710e-01 5.974210e-01 -Si 2.702930e+00 5.446920e+00 2.724030e+00 1.687890e-02 -2.228450e-01 5.847510e-02 -Si 5.472120e+00 8.170290e+00 2.713080e+00 -5.445610e-01 2.301650e-01 6.981000e-03 -Si -5.046030e-02 1.507430e-02 5.410220e+00 1.533790e-01 -1.803780e-01 3.816850e-01 -Si 2.676730e+00 2.715110e+00 5.415930e+00 6.464180e-02 -2.858120e-01 5.464580e-01 -Si 5.462690e+00 5.438820e+00 5.393790e+00 -1.012070e+00 -1.949550e-02 1.516760e-01 -Si 8.144140e+00 8.102470e+00 5.433860e+00 -2.421360e-01 5.166840e-01 -4.102960e-01 -Si 2.711490e+00 -4.471030e-03 8.127000e+00 -2.299250e-01 -1.949770e-01 3.022130e-01 -Si 5.415490e+00 2.721480e+00 8.131340e+00 -1.468510e-02 -4.145720e-01 5.533070e-01 -Si 8.147890e+00 5.426300e+00 8.169990e+00 1.456290e-01 -1.030130e-01 -6.784000e-01 -Si 1.741970e-02 8.133640e+00 2.737620e+00 -2.136730e-02 8.509820e-01 -3.461940e-01 -Si -3.197250e-02 5.412360e+00 5.445570e+00 2.349860e-01 3.534950e-02 -2.210420e-01 -Si 2.734130e+00 8.144250e+00 5.487780e+00 -3.641460e-01 -4.564310e-01 -8.390200e-01 -Si -3.851640e-02 2.697740e+00 8.157310e+00 5.518640e-01 -5.413460e-02 -1.269590e-01 -Si 2.734390e+00 5.395930e+00 8.144700e+00 1.622200e-01 5.868080e-01 2.090450e-01 -Si 5.479190e+00 8.094330e+00 8.160760e+00 -7.619700e-01 6.961900e-01 -1.447110e-01 -Si 4.515760e-02 8.142370e+00 8.118240e+00 -8.881010e-01 6.608920e-02 -2.254580e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968620e+02 stress="-6.008647e+02 -7.000928e+02 -6.787686e+02 8.375843e+02 -5.888458e+02 -1.266484e+03" pbc="T T T" -Si 6.774230e+00 1.351770e+00 1.364820e+00 -2.276840e-01 -3.092980e-01 5.168860e-02 -Si 9.494870e+00 4.061220e+00 1.336380e+00 2.243180e-01 -1.034030e-02 -4.419730e-01 -Si 9.476590e+00 1.364730e+00 4.085360e+00 -1.649320e-01 6.803050e-01 1.230580e-01 -Si 1.397530e+00 1.337400e+00 1.395300e+00 -3.102130e-01 1.211920e-01 -2.517670e-01 -Si 4.069320e+00 4.099260e+00 1.361240e+00 7.137310e-02 -1.011580e-01 1.241100e-01 -Si 6.836240e+00 6.847010e+00 1.337430e+00 5.508680e-02 -2.602080e-01 -5.812260e-02 -Si 9.537560e+00 9.568930e+00 1.366620e+00 1.009230e-01 -7.564170e-01 4.948340e-01 -Si 4.085650e+00 1.356570e+00 4.092080e+00 -4.514970e-01 -5.181970e-02 2.051280e-01 -Si 6.785540e+00 4.107570e+00 4.031710e+00 1.939550e-01 -2.147750e-01 -1.684260e-01 -Si 9.528650e+00 6.784230e+00 4.045900e+00 -3.738020e-01 -1.068490e-01 3.366020e-01 -Si 6.766400e+00 1.348280e+00 6.777630e+00 -1.138850e-02 1.080200e-01 3.218170e-01 -Si 9.506790e+00 4.022010e+00 6.782050e+00 -4.047440e-01 8.166070e-01 4.794330e-01 -Si 9.512620e+00 1.347900e+00 9.500580e+00 -5.582930e-01 -4.600880e-02 4.021240e-01 -Si 1.374860e+00 6.800580e+00 1.386080e+00 7.680080e-03 1.967540e-02 -9.793180e-01 -Si 4.063910e+00 9.529110e+00 1.381860e+00 3.439020e-01 -6.332950e-01 -5.176370e-01 -Si 1.333920e+00 4.086880e+00 4.071360e+00 -1.151070e-01 -3.707440e-01 -4.455190e-01 -Si 4.078150e+00 6.796840e+00 4.037360e+00 -7.293360e-02 3.775920e-01 8.088560e-01 -Si 6.753580e+00 9.529670e+00 4.118610e+00 7.378480e-01 -3.205440e-01 -5.848770e-01 -Si 1.288410e+00 1.343780e+00 6.808880e+00 8.567970e-01 3.105710e-02 -6.873420e-01 -Si 4.061540e+00 4.077120e+00 6.784900e+00 4.356910e-01 -8.233940e-02 -6.568680e-01 -Si 6.775710e+00 6.778230e+00 6.778980e+00 6.219770e-01 -4.607390e-01 1.286010e-01 -Si 9.472930e+00 9.503110e+00 6.766260e+00 4.093520e-01 -5.030800e-01 1.670300e-01 -Si 4.051860e+00 1.337230e+00 9.539300e+00 1.746590e-01 5.198270e-01 -8.463730e-01 -Si 6.779130e+00 4.077990e+00 9.522770e+00 -1.877200e-01 4.354120e-02 -1.603240e-01 -Si 9.525120e+00 6.810970e+00 9.485690e+00 1.077530e-01 -8.057940e-03 3.086870e-01 -Si 1.336640e+00 9.511700e+00 4.124030e+00 3.828050e-01 -1.632150e-01 -3.084820e-01 -Si 1.366310e+00 6.740540e+00 6.802410e+00 1.868290e-02 1.360230e-01 -2.455490e-01 -Si 4.084210e+00 9.473530e+00 6.801660e+00 -6.179070e-02 2.623160e-01 4.856430e-01 -Si 1.381920e+00 4.052350e+00 9.448540e+00 -3.453310e-01 -2.180310e-01 8.945440e-01 -Si 4.107220e+00 6.788360e+00 9.521890e+00 -3.398270e-01 -2.059660e-01 -6.832680e-01 -Si 6.799040e+00 9.512360e+00 9.478590e+00 7.722830e-03 -1.616530e-01 2.379420e-01 -Si 1.357210e+00 9.469640e+00 9.493390e+00 1.997910e-02 8.145070e-01 -1.435010e-02 -Si 5.413340e+00 -1.868060e-02 -3.739780e-02 3.486600e-01 1.738030e-01 7.902160e-01 -Si 8.108930e+00 2.703000e+00 1.310390e-02 4.847320e-01 -1.253270e-02 -3.396350e-01 -Si 8.176430e+00 1.605620e-02 2.737250e+00 -9.454240e-01 -1.409610e-01 1.459510e-02 -Si 8.291850e-03 9.256460e-03 1.821430e-02 6.037500e-01 7.137740e-03 -4.171810e-01 -Si 2.721990e+00 2.723220e+00 2.354340e-02 -1.461900e-01 -6.344920e-02 -2.056270e-01 -Si 5.435620e+00 5.475110e+00 1.538510e-02 3.781650e-01 -3.884960e-01 1.601370e-01 -Si 8.199670e+00 8.230790e+00 7.477830e-04 -1.814220e-01 -5.707980e-01 -2.972350e-01 -Si 2.747990e+00 -1.750420e-02 2.772000e+00 -5.603990e-01 1.691960e-01 -9.329160e-02 -Si 5.392130e+00 2.697660e+00 2.732350e+00 5.794000e-01 4.905130e-01 -3.832850e-01 -Si 8.198340e+00 5.445760e+00 2.659960e+00 -6.408990e-01 6.745890e-02 4.136660e-01 -Si 5.390910e+00 -6.343200e-03 5.456160e+00 2.952260e-01 1.033520e-01 -1.090950e-02 -Si 8.082460e+00 2.768320e+00 5.457070e+00 5.376060e-01 -9.005930e-01 -7.707180e-01 -Si 8.140790e+00 -1.321620e-02 8.138320e+00 4.418870e-02 4.133410e-01 -1.592840e-01 -Si 2.182420e-02 5.412870e+00 -2.143030e-02 7.117440e-02 2.715940e-01 8.581070e-02 -Si 2.738990e+00 8.158550e+00 -5.442110e-02 -1.709550e-01 -1.995790e-01 1.274640e+00 -Si -3.658780e-02 2.696040e+00 2.674590e+00 5.426420e-01 2.123820e-01 8.014070e-01 -Si 2.711610e+00 5.449140e+00 2.719300e+00 -2.342580e-02 -2.764740e-01 4.847480e-02 -Si 5.466360e+00 8.152430e+00 2.707920e+00 -4.214690e-01 3.850330e-01 5.234360e-02 -Si -4.470780e-02 3.370620e-04 5.411250e+00 2.466360e-02 1.023310e-01 4.920310e-01 -Si 2.693830e+00 2.714110e+00 5.412870e+00 -2.550000e-01 -1.493260e-01 5.791150e-01 -Si 5.466540e+00 5.438270e+00 5.390920e+00 -9.688800e-01 -3.192380e-02 3.529070e-01 -Si 8.129060e+00 8.102230e+00 5.421480e+00 1.027250e-01 5.728200e-01 -1.136780e-01 -Si 2.705370e+00 -6.587490e-04 8.136380e+00 -9.020770e-02 -2.487280e-01 2.285090e-01 -Si 5.421270e+00 2.719610e+00 8.129360e+00 -2.055000e-01 -2.689270e-01 6.307440e-01 -Si 8.152870e+00 5.424740e+00 8.166270e+00 4.803200e-02 -8.333150e-02 -4.593690e-01 -Si 2.031430e-02 8.139540e+00 2.740100e+00 -1.236190e-01 6.516720e-01 -3.609740e-01 -Si -3.197400e-02 5.412950e+00 5.432360e+00 3.669200e-01 4.391370e-02 4.890080e-02 -Si 2.702710e+00 8.163460e+00 5.486800e+00 2.490410e-01 -7.913690e-01 -8.552860e-01 -Si -2.110580e-02 2.682640e+00 8.152940e+00 1.336880e-01 3.156100e-01 -7.243930e-02 -Si 2.734720e+00 5.393430e+00 8.148430e+00 2.215960e-01 6.814760e-01 9.349890e-02 -Si 5.476880e+00 8.107310e+00 8.148530e+00 -5.686880e-01 4.735550e-01 -5.042830e-03 -Si 4.746430e-02 8.138700e+00 8.115990e+00 -8.753740e-01 4.517400e-02 -4.294200e-02 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969324e+02 stress="-5.208473e+02 -5.496610e+02 -5.945308e+02 1.007643e+03 -9.467345e+02 -1.968088e+03" pbc="T T T" -Si 6.783980e+00 1.364650e+00 1.367880e+00 -2.771850e-01 -4.680020e-01 2.027010e-03 -Si 9.474820e+00 4.066670e+00 1.346230e+00 6.046250e-01 1.049580e-01 -4.887340e-01 -Si 9.473420e+00 1.371980e+00 4.088590e+00 1.162210e-01 3.558970e-01 -7.533710e-02 -Si 1.393370e+00 1.339480e+00 1.384710e+00 -2.415630e-01 -7.705380e-03 -7.305400e-03 -Si 4.059700e+00 4.091450e+00 1.342400e+00 1.604780e-01 -2.242610e-01 5.245650e-01 -Si 6.838010e+00 6.820940e+00 1.329030e+00 -3.092800e-03 1.804420e-01 -6.237890e-04 -Si 9.546670e+00 9.547690e+00 1.354890e+00 4.390370e-02 -2.932350e-01 4.918370e-01 -Si 4.082950e+00 1.356940e+00 4.096820e+00 -4.433250e-01 -1.247690e-01 1.474600e-01 -Si 6.788830e+00 4.101260e+00 4.037060e+00 7.220150e-02 -2.345240e-01 -1.389550e-01 -Si 9.529570e+00 6.779530e+00 4.055690e+00 -3.924690e-01 1.935180e-01 1.279310e-01 -Si 6.756710e+00 1.354060e+00 6.788790e+00 2.085840e-01 -8.183400e-02 7.534600e-02 -Si 9.509720e+00 4.037980e+00 6.790280e+00 -2.017150e-01 3.907260e-01 2.524210e-01 -Si 9.501380e+00 1.355720e+00 9.505810e+00 -3.416180e-01 -1.919870e-01 1.537990e-01 -Si 1.364790e+00 6.792080e+00 1.390250e+00 1.749990e-01 1.458890e-01 -8.170920e-01 -Si 4.070530e+00 9.530140e+00 1.378800e+00 3.229810e-01 -5.915220e-01 -3.614960e-01 -Si 1.341810e+00 4.096640e+00 4.060330e+00 -2.243750e-02 -5.672970e-01 -2.624690e-01 -Si 4.078570e+00 6.792990e+00 4.051680e+00 -2.890840e-01 5.150150e-01 6.367210e-01 -Si 6.750070e+00 9.527960e+00 4.117730e+00 6.382280e-01 -1.770570e-01 -8.884720e-01 -Si 1.297870e+00 1.354770e+00 6.809120e+00 8.660440e-01 -3.250170e-01 -7.871070e-01 -Si 4.065270e+00 4.077490e+00 6.780560e+00 4.514960e-01 -9.743700e-02 -4.528950e-01 -Si 6.795490e+00 6.774150e+00 6.782460e+00 1.468260e-01 -3.094730e-01 -1.965590e-02 -Si 9.473170e+00 9.494340e+00 6.785340e+00 2.891340e-01 -4.705800e-01 -2.956360e-01 -Si 4.054090e+00 1.351220e+00 9.530970e+00 2.049910e-01 1.881110e-01 -5.895800e-01 -Si 6.769410e+00 4.077250e+00 9.525080e+00 8.641610e-02 3.087480e-03 -1.974580e-01 -Si 9.515470e+00 6.819340e+00 9.490150e+00 2.787900e-01 -1.616530e-01 2.031240e-01 -Si 1.338750e+00 9.510530e+00 4.113880e+00 2.053770e-01 -3.814380e-02 -2.183250e-01 -Si 1.371180e+00 6.739440e+00 6.799490e+00 -1.819550e-01 1.354700e-01 -2.481040e-01 -Si 4.088200e+00 9.481240e+00 6.800440e+00 -4.501980e-01 3.058330e-01 3.435580e-01 -Si 1.371020e+00 4.055370e+00 9.443420e+00 -1.386530e-01 -2.547380e-01 9.998820e-01 -Si 4.111950e+00 6.789640e+00 9.510010e+00 -4.131680e-01 -1.104990e-01 -3.624860e-01 -Si 6.807010e+00 9.503580e+00 9.484210e+00 -1.954820e-01 8.432520e-02 8.259920e-02 -Si 1.356910e+00 9.472250e+00 9.506720e+00 6.685230e-03 6.221770e-01 -9.576440e-02 -Si 5.432070e+00 -1.321800e-02 -2.982470e-02 1.312090e-01 2.322230e-01 5.993810e-01 -Si 8.118030e+00 2.704730e+00 1.821390e-02 1.897470e-01 1.573730e-01 -4.019040e-01 -Si 8.182030e+00 1.202680e-02 2.712370e+00 -9.232020e-01 -1.835110e-01 3.853400e-01 -Si 3.798450e-03 1.709790e-02 8.869220e-03 5.478390e-01 -1.213340e-01 -2.651510e-01 -Si 2.712720e+00 2.716600e+00 1.877700e-02 -1.424570e-01 8.096440e-02 -3.675370e-01 -Si 5.425330e+00 5.460450e+00 1.856370e-02 4.402840e-01 -2.334100e-01 -9.623950e-02 -Si 8.201160e+00 8.243360e+00 -7.121860e-03 -2.978530e-01 -1.040490e+00 -8.398260e-02 -Si 2.750400e+00 -2.110100e-02 2.783150e+00 -5.832180e-01 3.030310e-01 -4.237280e-01 -Si 5.388220e+00 2.684960e+00 2.739640e+00 5.726310e-01 7.848230e-01 -5.562570e-01 -Si 8.190670e+00 5.453500e+00 2.676390e+00 -5.689350e-01 -1.229570e-01 2.998720e-01 -Si 5.382490e+00 9.671870e-04 5.450730e+00 4.820310e-01 6.021960e-02 1.240140e-01 -Si 8.094430e+00 2.758510e+00 5.456700e+00 3.260460e-01 -6.369810e-01 -5.123110e-01 -Si 8.138420e+00 -2.179460e-02 8.137980e+00 3.191110e-03 5.950910e-01 -1.402200e-02 -Si 2.550470e-02 5.419090e+00 -1.741990e-02 -3.007690e-01 1.293450e-01 4.975600e-02 -Si 2.738720e+00 8.149230e+00 -2.677380e-02 -1.547980e-01 -1.340850e-01 8.228340e-01 -Si -2.830440e-02 2.706930e+00 2.671140e+00 3.420030e-01 1.197050e-01 8.181340e-01 -Si 2.720100e+00 5.449040e+00 2.714970e+00 -6.043680e-02 -2.506950e-01 2.809270e-02 -Si 5.457050e+00 8.137810e+00 2.703200e+00 -2.025120e-01 4.301190e-01 9.210570e-02 -Si -3.872440e-02 -1.354000e-02 5.416430e+00 -7.760600e-02 3.590120e-01 4.907220e-01 -Si 2.708790e+00 2.711880e+00 5.414670e+00 -5.061160e-01 5.322270e-02 4.530810e-01 -Si 5.462240e+00 5.437450e+00 5.391030e+00 -6.858560e-01 -4.603140e-02 4.806780e-01 -Si 8.114880e+00 8.106830e+00 5.408150e+00 4.655170e-01 5.098760e-01 2.216090e-01 -Si 2.698500e+00 1.080150e-03 8.147670e+00 8.211460e-02 -2.150520e-01 9.026170e-02 -Si 5.425340e+00 2.715500e+00 8.132670e+00 -3.349160e-01 -2.098200e-02 5.410280e-01 -Si 8.158240e+00 5.422490e+00 8.158720e+00 -6.345740e-02 -2.547840e-02 -8.121190e-02 -Si 2.218060e-02 8.150890e+00 2.739530e+00 -1.796780e-01 2.554830e-01 -3.034570e-01 -Si -2.887070e-02 5.413900e+00 5.419550e+00 4.339370e-01 3.225140e-02 2.998530e-01 -Si 2.673400e+00 8.176010e+00 5.478630e+00 8.208240e-01 -9.380840e-01 -6.771670e-01 -Si -2.573030e-03 2.670210e+00 8.147960e+00 -3.202680e-01 6.254660e-01 3.689930e-03 -Si 2.736890e+00 5.396650e+00 8.152920e+00 1.984900e-01 5.830740e-01 -7.868080e-02 -Si 5.469770e+00 8.124280e+00 8.136260e+00 -2.455580e-01 1.459820e-01 1.302520e-01 -Si 4.238790e-02 8.135410e+00 8.113420e+00 -6.742650e-01 1.612080e-02 1.971710e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.969354e+02 stress="-4.110170e+02 -3.654914e+02 -4.630068e+02 8.701439e+02 -1.054624e+03 -1.921961e+03" pbc="T T T" -Si 6.791400e+00 1.373620e+00 1.370960e+00 -2.470590e-01 -4.890750e-01 -5.802060e-02 -Si 9.459880e+00 4.073010e+00 1.351980e+00 8.866820e-01 1.984210e-01 -3.937030e-01 -Si 9.471240e+00 1.382210e+00 4.091180e+00 3.751900e-01 -8.329310e-02 -2.719880e-01 -Si 1.387150e+00 1.341530e+00 1.374030e+00 -1.607630e-01 -8.296910e-02 2.137530e-01 -Si 4.051450e+00 4.081750e+00 1.327970e+00 2.357810e-01 -2.933380e-01 7.862410e-01 -Si 6.839710e+00 6.796380e+00 1.320660e+00 -1.202800e-01 5.651560e-01 9.833410e-02 -Si 9.556100e+00 9.523960e+00 1.347310e+00 -9.105350e-02 2.245100e-01 3.664430e-01 -Si 4.076500e+00 1.356290e+00 4.102800e+00 -3.454900e-01 -1.141610e-01 3.919850e-02 -Si 6.792720e+00 4.092980e+00 4.041270e+00 -8.427960e-02 -2.098070e-01 -2.737530e-02 -Si 9.527170e+00 6.776470e+00 4.066560e+00 -3.298480e-01 4.629470e-01 -9.340580e-02 -Si 6.748780e+00 1.359180e+00 6.800610e+00 3.932600e-01 -2.117520e-01 -1.693140e-01 -Si 9.510920e+00 4.057270e+00 6.800610e+00 1.325410e-02 -8.841480e-02 -5.988660e-02 -Si 9.487270e+00 1.361920e+00 9.512320e+00 -2.963590e-02 -2.851190e-01 -1.337420e-01 -Si 1.356170e+00 6.784800e+00 1.387530e+00 2.672070e-01 2.153320e-01 -4.800160e-01 -Si 4.079860e+00 9.526180e+00 1.372720e+00 2.128820e-01 -4.070700e-01 -1.018110e-01 -Si 1.349530e+00 4.101620e+00 4.047120e+00 9.487470e-02 -6.524140e-01 2.478000e-02 -Si 4.076570e+00 6.793460e+00 4.071340e+00 -4.034950e-01 5.024390e-01 2.956610e-01 -Si 6.751940e+00 9.524730e+00 4.109360e+00 4.096600e-01 -2.957120e-02 -9.887320e-01 -Si 1.314640e+00 1.363030e+00 6.802750e+00 7.045980e-01 -6.011940e-01 -6.735490e-01 -Si 4.072790e+00 4.077010e+00 6.772430e+00 3.405180e-01 -1.114020e-01 -1.111780e-01 -Si 6.816500e+00 6.767480e+00 6.785770e+00 -3.734770e-01 -6.650900e-02 -1.676090e-01 -Si 9.475860e+00 9.481640e+00 6.801950e+00 1.166370e-01 -2.846150e-01 -6.546210e-01 -Si 4.058050e+00 1.366780e+00 9.517690e+00 1.867800e-01 -2.094010e-01 -1.901190e-01 -Si 6.760440e+00 4.076530e+00 9.525700e+00 3.621270e-01 -4.668750e-02 -2.249490e-01 -Si 9.508170e+00 6.826310e+00 9.496320e+00 3.639870e-01 -3.429270e-01 5.238640e-02 -Si 1.342610e+00 9.509030e+00 4.101880e+00 -6.575410e-03 8.707480e-02 -8.203660e-02 -Si 1.374520e+00 6.739520e+00 6.794480e+00 -3.407320e-01 1.692420e-01 -1.985670e-01 -Si 4.088390e+00 9.491520e+00 6.802110e+00 -7.531120e-01 2.670180e-01 1.094070e-01 -Si 1.358950e+00 4.056290e+00 9.446750e+00 8.428830e-02 -1.712550e-01 9.251980e-01 -Si 4.113180e+00 6.790010e+00 9.495100e+00 -4.190090e-01 2.614910e-02 7.450290e-02 -Si 6.813330e+00 9.495520e+00 9.490560e+00 -3.626790e-01 3.343670e-01 -5.422690e-02 -Si 1.356680e+00 9.480090e+00 9.519230e+00 1.065920e-02 2.747380e-01 -1.559000e-01 -Si 5.451890e+00 -5.796900e-03 -1.720650e-02 -1.478460e-01 2.407470e-01 2.660430e-01 -Si 8.128740e+00 2.707770e+00 1.993040e-02 -1.452470e-01 2.745980e-01 -3.827940e-01 -Si 8.179840e+00 6.466970e-03 2.690750e+00 -6.960040e-01 -1.628110e-01 6.720280e-01 -Si 3.915700e-03 2.391200e-02 -2.697790e-03 3.600220e-01 -2.293540e-01 -3.631710e-02 -Si 2.702280e+00 2.710630e+00 1.092880e-02 -7.010810e-02 1.736400e-01 -4.253600e-01 -Si 5.418750e+00 5.443810e+00 2.093000e-02 4.084080e-01 -4.626690e-02 -3.333330e-01 -Si 8.200150e+00 8.247110e+00 -1.569770e-02 -3.456740e-01 -1.346250e+00 1.503860e-01 -Si 2.747890e+00 -2.215800e-02 2.790680e+00 -4.920840e-01 3.496770e-01 -7.482870e-01 -Si 5.389140e+00 2.678860e+00 2.742240e+00 4.583250e-01 8.935320e-01 -6.063280e-01 -Si 8.178170e+00 5.460190e+00 2.695340e+00 -3.971450e-01 -3.046870e-01 1.119480e-01 -Si 5.378170e+00 8.754940e-03 5.446340e+00 6.161560e-01 -3.804880e-02 2.075920e-01 -Si 8.109160e+00 2.743320e+00 5.452000e+00 7.698900e-02 -2.485100e-01 -1.544870e-01 -Si 8.136080e+00 -2.537540e-02 8.137500e+00 -2.071300e-02 6.192040e-01 1.171400e-01 -Si 2.666220e-02 5.426420e+00 -1.299110e-02 -5.891640e-01 -1.095960e-02 1.373750e-03 -Si 2.737150e+00 8.138790e+00 7.774090e-03 -1.024290e-01 -2.533830e-02 1.399150e-01 -Si -1.712560e-02 2.718830e+00 2.674580e+00 8.261770e-02 -4.602590e-04 6.520430e-01 -Si 2.728070e+00 5.446830e+00 2.710900e+00 -9.591860e-02 -1.622060e-01 1.800600e-02 -Si 5.446020e+00 8.126810e+00 2.699270e+00 5.735860e-02 3.796420e-01 1.224170e-01 -Si -3.337400e-02 -2.439330e-02 5.425730e+00 -1.330330e-01 5.328950e-01 3.623630e-01 -Si 2.719490e+00 2.710110e+00 5.420280e+00 -6.312650e-01 2.584390e-01 2.086070e-01 -Si 5.452150e+00 5.436240e+00 5.395200e+00 -2.612370e-01 -5.274410e-02 4.978160e-01 -Si 8.104640e+00 8.115740e+00 5.396680e+00 7.456960e-01 3.524530e-01 5.010020e-01 -Si 2.692340e+00 1.020440e-03 8.159720e+00 2.511920e-01 -1.140420e-01 -8.371310e-02 -Si 5.426600e+00 2.711220e+00 8.140530e+00 -3.648430e-01 2.469920e-01 3.123820e-01 -Si 8.163080e+00 5.420040e+00 8.150490e+00 -1.592820e-01 5.365040e-02 3.346620e-01 -Si 2.253900e-02 8.164370e+00 2.736380e+00 -1.867880e-01 -2.267200e-01 -1.979230e-01 -Si -2.210280e-02 5.415110e+00 5.409260e+00 4.142220e-01 3.711810e-03 4.683160e-01 -Si 2.651020e+00 8.180660e+00 5.464740e+00 1.221910e+00 -8.712030e-01 -3.472200e-01 -Si 1.326810e-02 2.663050e+00 8.143010e+00 -6.919200e-01 7.930460e-01 8.147460e-02 -Si 2.740700e+00 5.404760e+00 8.156730e+00 9.550520e-02 3.272690e-01 -2.593530e-01 -Si 5.460570e+00 8.142480e+00 8.125090e+00 9.395700e-02 -2.019550e-01 2.341690e-01 -Si 3.161400e-02 8.132270e+00 8.112530e+00 -3.425600e-01 -4.362630e-03 4.202740e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.968596e+02 stress="-3.457103e+02 -2.715533e+02 -3.901559e+02 4.124676e+02 -7.988918e+02 -1.169515e+03" pbc="T T T" -Si 6.796730e+00 1.378470e+00 1.373540e+00 -1.639680e-01 -3.844770e-01 -1.099450e-01 -Si 9.452440e+00 4.081010e+00 1.354420e+00 1.001000e+00 2.312470e-01 -1.947420e-01 -Si 9.472200e+00 1.391730e+00 4.091480e+00 5.346110e-01 -5.192730e-01 -4.072860e-01 -Si 1.379540e+00 1.342930e+00 1.365140e+00 -8.931470e-02 -7.697670e-02 3.539990e-01 -Si 4.045200e+00 4.069600e+00 1.320150e+00 2.826560e-01 -2.684630e-01 8.464710e-01 -Si 6.840350e+00 6.776570e+00 1.313160e+00 -2.807620e-01 7.986630e-01 2.275070e-01 -Si 9.564710e+00 9.502110e+00 1.342820e+00 -2.815050e-01 6.641070e-01 1.794960e-01 -Si 4.067150e+00 1.354720e+00 4.109090e+00 -1.699630e-01 -1.859030e-02 -1.136670e-01 -Si 6.795890e+00 4.082920e+00 4.045280e+00 -2.339960e-01 -1.374050e-01 1.338510e-01 -Si 9.521990e+00 6.777310e+00 4.076670e+00 -2.036570e-01 6.104370e-01 -2.733680e-01 -Si 6.744180e+00 1.362550e+00 6.811020e+00 5.075190e-01 -2.533790e-01 -3.514440e-01 -Si 9.512200e+00 4.075840e+00 6.810430e+00 1.699090e-01 -5.023650e-01 -3.714290e-01 -Si 9.472930e+00 1.365740e+00 9.517720e+00 2.983340e-01 -2.956130e-01 -3.779990e-01 -Si 1.349780e+00 6.779310e+00 1.380740e+00 2.783430e-01 2.152100e-01 -7.431830e-02 -Si 4.090970e+00 9.518790e+00 1.365780e+00 4.264400e-02 -1.386830e-01 1.894670e-01 -Si 1.358040e+00 4.101090e+00 4.034140e+00 1.822390e-01 -6.010570e-01 3.413670e-01 -Si 4.071220e+00 6.798130e+00 4.093480e+00 -3.696910e-01 3.363300e-01 -1.409980e-01 -Si 6.757300e+00 9.521220e+00 4.092680e+00 1.275940e-01 7.555400e-02 -8.395060e-01 -Si 1.337350e+00 1.366240e+00 6.790730e+00 3.838380e-01 -7.166410e-01 -3.667250e-01 -Si 4.083160e+00 4.075600e+00 6.763380e+00 1.227610e-01 -1.062230e-01 2.720680e-01 -Si 6.834360e+00 6.760250e+00 6.787680e+00 -7.995350e-01 1.970930e-01 -2.650450e-01 -Si 9.479560e+00 9.466590e+00 6.813080e+00 -4.998110e-02 2.752320e-02 -8.171230e-01 -Si 4.063590e+00 1.380570e+00 9.502810e+00 1.286960e-01 -5.707560e-01 2.515930e-01 -Si 6.754520e+00 4.075420e+00 9.524400e+00 5.638250e-01 -8.276230e-02 -2.352470e-01 -Si 9.503920e+00 6.830340e+00 9.502930e+00 3.544140e-01 -5.079750e-01 -1.044790e-01 -Si 1.346420e+00 9.508260e+00 4.089200e+00 -1.963450e-01 1.786710e-01 7.697460e-02 -Si 1.375010e+00 6.741090e+00 6.787810e+00 -4.085550e-01 2.311490e-01 -9.046030e-02 -Si 4.082250e+00 9.504030e+00 6.804700e+00 -8.688580e-01 1.366010e-01 -1.385990e-01 -Si 1.347570e+00 4.055810e+00 9.457910e+00 2.627950e-01 8.798740e-03 6.797910e-01 -Si 4.110850e+00 6.790590e+00 9.480820e+00 -3.602130e-01 1.551470e-01 5.006950e-01 -Si 6.816580e+00 9.490290e+00 9.496470e+00 -4.532880e-01 5.162470e-01 -1.419440e-01 -Si 1.356560e+00 9.490250e+00 9.530420e+00 3.591540e-02 -1.341460e-01 -1.984550e-01 -Si 5.470430e+00 3.647950e-03 -2.343600e-03 -4.442030e-01 1.880220e-01 -1.227590e-01 -Si 8.138250e+00 2.713110e+00 1.841020e-02 -4.145570e-01 3.052110e-01 -2.923770e-01 -Si 8.171790e+00 -4.428030e-04 2.674800e+00 -3.168530e-01 -7.511810e-02 8.237750e-01 -Si 7.076380e-03 2.878390e-02 -1.456230e-02 1.039990e-01 -2.989370e-01 2.124520e-01 -Si 2.691290e+00 2.706100e+00 -4.697720e-04 6.270460e-02 1.894390e-01 -3.403360e-01 -Si 5.415630e+00 5.426770e+00 2.049620e-02 3.050050e-01 1.456830e-01 -4.834260e-01 -Si 8.196230e+00 8.239470e+00 -2.301260e-02 -3.189380e-01 -1.404950e+00 3.423380e-01 -Si 2.741220e+00 -2.027910e-02 2.791840e+00 -3.120090e-01 3.029790e-01 -9.823930e-01 -Si 5.393950e+00 2.680290e+00 2.739730e+00 2.772000e-01 7.834170e-01 -5.166780e-01 -Si 8.162320e+00 5.464310e+00 2.715220e+00 -1.577270e-01 -4.259570e-01 -1.130510e-01 -Si 5.379080e+00 1.618630e-02 5.443670e+00 6.563490e-01 -1.770590e-01 2.086710e-01 -Si 8.124580e+00 2.726000e+00 5.445970e+00 -1.453080e-01 1.576460e-01 1.913850e-01 -Si 8.133600e+00 -2.374790e-02 8.137990e+00 -1.299700e-02 4.905030e-01 1.852600e-01 -Si 2.288300e-02 5.433680e+00 -8.550910e-03 -7.062700e-01 -1.140460e-01 -4.734410e-02 -Si 2.734710e+00 8.128150e+00 4.347090e-02 -3.043840e-02 1.168140e-01 -6.156810e-01 -Si -5.233080e-03 2.730720e+00 2.683520e+00 -1.711380e-01 -1.354360e-01 3.556780e-01 -Si 2.735210e+00 5.443250e+00 2.706990e+00 -1.303570e-01 -4.344930e-02 3.108810e-02 -Si 5.435480e+00 8.119020e+00 2.696380e+00 2.885600e-01 2.689610e-01 1.419500e-01 -Si -2.912650e-02 -3.075250e-02 5.438070e+00 -1.334300e-01 5.915960e-01 1.252090e-01 -Si 2.724880e+00 2.710510e+00 5.427650e+00 -6.039320e-01 3.972520e-01 -7.906330e-02 -Si 5.439820e+00 5.434580e+00 5.403550e+00 1.763270e-01 -4.682560e-02 3.964590e-01 -Si 8.100690e+00 8.127640e+00 5.389420e+00 8.560020e-01 1.480710e-01 6.492640e-01 -Si 2.688300e+00 2.106120e-06 8.171050e+00 3.796130e-01 1.588790e-02 -2.486810e-01 -Si 5.424800e+00 2.709020e+00 8.151030e+00 -2.839040e-01 4.441700e-01 9.409880e-03 -Si 8.166580e+00 5.418060e+00 8.145080e+00 -2.175760e-01 1.314460e-01 6.533420e-01 -Si 2.131990e-02 8.175940e+00 2.731550e+00 -1.564450e-01 -6.579260e-01 -7.788620e-02 -Si -1.184000e-02 5.416350e+00 5.402900e+00 3.070010e-01 -2.969210e-02 5.129460e-01 -Si 2.638950e+00 8.177960e+00 5.447930e+00 1.366630e+00 -6.197350e-01 4.983170e-02 -Si 2.329760e-02 2.662570e+00 8.138740e+00 -8.814540e-01 7.755000e-01 1.363480e-01 -Si 2.745300e+00 5.415630e+00 8.158340e+00 -6.523370e-02 -6.754190e-03 -3.917020e-01 -Si 5.452110e+00 8.159010e+00 8.115890e+00 3.389860e-01 -4.805780e-01 2.886070e-01 -Si 1.793210e-02 8.129110e+00 8.115190e+00 3.692440e-02 -4.126870e-03 5.568610e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967686e+02 stress="-3.256202e+02 -2.737679e+02 -3.989553e+02 -2.647289e+02 -1.539842e+02 -1.310009e+00" pbc="T T T" -Si 6.800670e+00 1.380080e+00 1.375190e+00 -6.419580e-02 -2.019490e-01 -1.418400e-01 -Si 9.453460e+00 4.090940e+00 1.355220e+00 9.145340e-01 1.813990e-01 4.367530e-02 -Si 9.477660e+00 1.396870e+00 4.088350e+00 5.513210e-01 -8.367640e-01 -4.374370e-01 -Si 1.371140e+00 1.343720e+00 1.359210e+00 -4.111250e-02 7.160850e-03 3.802770e-01 -Si 4.041360e+00 4.055220e+00 1.319450e+00 2.928390e-01 -1.355460e-01 6.982730e-01 -Si 6.838570e+00 6.763470e+00 1.307610e+00 -4.488400e-01 8.252220e-01 3.632790e-01 -Si 9.570890e+00 9.485830e+00 1.339890e+00 -4.880820e-01 9.165610e-01 -8.641420e-04 -Si 4.056370e+00 1.353030e+00 4.114380e+00 5.575770e-02 1.294100e-01 -2.947750e-01 -Si 6.797080e+00 4.071720e+00 4.050450e+00 -3.380760e-01 -2.698980e-02 2.962910e-01 -Si 9.515080e+00 6.783250e+00 4.084480e+00 -4.618260e-02 5.768970e-01 -3.699100e-01 -Si 6.743870e+00 1.363810e+00 6.818480e+00 5.327260e-01 -2.029490e-01 -4.339750e-01 -Si 9.514860e+00 4.090220e+00 6.817120e+00 2.211320e-01 -7.569550e-01 -5.985030e-01 -Si 9.461100e+00 1.367080e+00 9.519950e+00 5.666530e-01 -2.228700e-01 -5.134800e-01 -Si 1.345740e+00 6.775630e+00 1.373260e+00 2.265800e-01 1.534430e-01 2.787430e-01 -Si 4.102440e+00 9.510220e+00 1.360420e+00 -1.427260e-01 1.371310e-01 4.156250e-01 -Si 1.368050e+00 4.095480e+00 4.024060e+00 1.941620e-01 -4.200970e-01 6.043820e-01 -Si 4.062790e+00 6.805610e+00 4.114400e+00 -1.869150e-01 5.724000e-02 -5.745590e-01 -Si 6.763770e+00 9.518310e+00 4.068950e+00 -1.199680e-01 1.131640e-01 -4.607620e-01 -Si 1.363270e+00 1.363440e+00 6.775660e+00 -4.619460e-02 -6.331120e-01 6.091430e-02 -Si 4.094540e+00 4.073290e+00 6.756610e+00 -1.518260e-01 -7.024030e-02 5.902230e-01 -Si 6.845510e+00 6.754670e+00 6.787370e+00 -1.026020e+00 4.147220e-01 -2.779640e-01 -Si 9.482870e+00 9.451820e+00 6.817360e+00 -1.595810e-01 4.004530e-01 -7.499170e-01 -Si 4.070210e+00 1.389550e+00 9.490030e+00 4.560120e-02 -7.999740e-01 6.211450e-01 -Si 6.753350e+00 4.073620e+00 9.521100e+00 6.379960e-01 -8.625710e-02 -2.193790e-01 -Si 9.502660e+00 6.830050e+00 9.508680e+00 2.649600e-01 -6.124850e-01 -2.272950e-01 -Si 1.348600e+00 9.508970e+00 4.077170e+00 -3.132550e-01 2.078090e-01 2.262300e-01 -Si 1.372060e+00 6.744640e+00 6.780400e+00 -3.635680e-01 2.963420e-01 6.077260e-02 -Si 4.068820e+00 9.517660e+00 6.806150e+00 -7.353830e-01 -6.546250e-02 -3.289550e-01 -Si 1.338380e+00 4.055430e+00 9.474810e+00 3.559480e-01 2.302970e-01 3.057060e-01 -Si 4.105470e+00 6.792460e+00 9.470740e+00 -2.507950e-01 2.287850e-01 7.998590e-01 -Si 6.816010e+00 9.489400e+00 9.501200e+00 -4.461230e-01 5.722250e-01 -1.663970e-01 -Si 1.356760e+00 9.499300e+00 9.539910e+00 7.789050e-02 -4.917010e-01 -2.302200e-01 -Si 5.485180e+00 1.466560e-02 1.150400e-02 -6.988520e-01 7.636880e-02 -4.572930e-01 -Si 8.144310e+00 2.721000e+00 1.441360e-02 -5.347860e-01 2.439510e-01 -1.533230e-01 -Si 8.161060e+00 -7.963900e-03 2.665810e+00 1.161520e-01 5.952290e-02 8.174600e-01 -Si 1.113350e-02 3.112150e-02 -2.463370e-02 -1.479870e-01 -3.223360e-01 4.175770e-01 -Si 2.680850e+00 2.703140e+00 -1.469180e-02 2.260510e-01 1.288340e-01 -1.171830e-01 -Si 5.415100e+00 5.410970e+00 1.599970e-02 1.665460e-01 3.131130e-01 -5.093300e-01 -Si 8.189600e+00 8.219970e+00 -2.745170e-02 -2.350900e-01 -1.185810e+00 4.448900e-01 -Si 2.731900e+00 -1.584810e-02 2.784680e+00 -8.954240e-02 1.868380e-01 -1.053120e+00 -Si 5.401130e+00 2.688300e+00 2.732870e+00 7.915780e-02 4.807800e-01 -3.034170e-01 -Si 8.145130e+00 5.464840e+00 2.734140e+00 1.047980e-01 -4.529860e-01 -3.301850e-01 -Si 5.385540e+00 2.209130e-02 5.442730e+00 5.797830e-01 -3.235820e-01 1.250610e-01 -Si 8.138810e+00 2.709980e+00 5.441500e+00 -2.904470e-01 4.755500e-01 4.252500e-01 -Si 8.131020e+00 -1.798500e-02 8.140000e+00 2.889920e-02 2.539920e-01 1.677560e-01 -Si 1.318790e-02 5.440000e+00 -4.505480e-03 -6.145960e-01 -1.631490e-01 -7.923000e-02 -Si 2.732010e+00 8.118530e+00 7.396370e-02 3.663220e-02 2.724110e-01 -1.254550e+00 -Si 5.235770e-03 2.741440e+00 2.695490e+00 -3.607740e-01 -2.657520e-01 1.207640e-02 -Si 2.741240e+00 5.439290e+00 2.703380e+00 -1.619230e-01 6.584390e-02 7.031730e-02 -Si 5.427340e+00 8.113540e+00 2.694710e+00 4.298460e-01 1.460820e-01 1.515650e-01 -Si -2.599100e-02 -3.211520e-02 5.451440e+00 -8.648350e-02 5.324540e-01 -1.688090e-01 -Si 2.725190e+00 2.714240e+00 5.434380e+00 -4.349160e-01 4.193440e-01 -3.213840e-01 -Si 5.428940e+00 5.432530e+00 5.415240e+00 5.087000e-01 -2.760190e-02 1.999260e-01 -Si 8.103930e+00 8.140810e+00 5.387620e+00 7.547070e-01 -5.236150e-02 6.320890e-01 -Si 2.687480e+00 -8.930530e-04 8.180290e+00 4.346540e-01 1.272260e-01 -3.575690e-01 -Si 5.420640e+00 2.710530e+00 8.161600e+00 -1.103080e-01 5.003120e-01 -2.881150e-01 -Si 8.168250e+00 5.417180e+00 8.145120e+00 -2.282740e-01 1.856810e-01 7.670560e-01 -Si 1.877050e-02 8.181990e+00 2.726040e+00 -1.073040e-01 -9.162290e-01 2.372810e-02 -Si 1.010280e-03 5.417350e+00 5.400860e+00 1.310730e-01 -4.964470e-02 4.276500e-01 -Si 2.638420e+00 8.170010e+00 5.431510e+00 1.227640e+00 -2.547130e-01 4.134280e-01 -Si 2.592350e-02 2.668630e+00 8.135620e+00 -8.387310e-01 5.844630e-01 1.505770e-01 -Si 2.749320e+00 5.426450e+00 8.156660e+00 -2.479670e-01 -3.200170e-01 -4.289660e-01 -Si 5.446440e+00 8.171500e+00 8.109140e+00 4.189180e-01 -6.247980e-01 2.936790e-01 -Si 4.537620e-03 8.125930e+00 8.122540e+00 3.751660e-01 2.130180e-02 5.632350e-01 -64 -Lattice="1.086200e+01 0.0 0.0 0.0 1.086200e+01 0.0 0.0 0.0 1.086200e+01" Properties=species:S:1:pos:r:3:forces:r:3 energy=-2.967301e+02 stress="-3.084922e+02 -2.934674e+02 -4.149451e+02 -9.232619e+02 7.090804e+02 1.182562e+03" pbc="T T T" -Si 6.804050e+00 1.379960e+00 1.375640e+00 1.705910e-02 -6.439550e-03 -1.509450e-01 -Si 9.462190e+00 4.102360e+00 1.356370e+00 6.406270e-01 4.940730e-02 2.495000e-01 -Si 9.487750e+00 1.394970e+00 4.081560e+00 4.245870e-01 -9.495070e-01 -3.445090e-01 -Si 1.362370e+00 1.344610e+00 1.356460e+00 -1.743160e-02 1.351790e-01 2.913410e-01 -Si 4.040000e+00 4.039730e+00 1.324630e+00 2.678410e-01 8.596070e-02 3.924070e-01 -Si 6.832960e+00 6.757310e+00 1.305170e+00 -5.754730e-01 6.453770e-01 4.741320e-01 -Si 9.572900e+00 9.477240e+00 1.336990e+00 -6.644890e-01 9.238540e-01 -1.186150e-01 -Si 4.046080e+00 1.352440e+00 4.117130e+00 2.893960e-01 2.694720e-01 -4.731850e-01 -Si 6.795420e+00 4.060290e+00 4.058120e+00 -3.678550e-01 1.009170e-01 4.064560e-01 -Si 9.507770e+00 6.794020e+00 4.089190e+00 1.077160e-01 3.551940e-01 -3.675660e-01 -Si 6.748080e+00 1.363370e+00 6.822290e+00 4.704910e-01 -8.611810e-02 -4.144290e-01 -Si 9.519340e+00 4.098240e+00 6.818770e+00 1.587240e-01 -8.054110e-01 -6.817590e-01 -Si 9.454060e+00 1.366550e+00 9.517870e+00 7.197250e-01 -9.287210e-02 -5.084030e-01 -Si 1.343630e+00 6.773240e+00 1.368080e+00 1.466870e-01 5.661000e-02 4.803010e-01 -Si 4.112700e+00 9.502770e+00 1.358530e+00 -3.018900e-01 3.471830e-01 4.946800e-01 -Si 1.379670e+00 4.086340e+00 4.019080e+00 1.102220e-01 -1.488660e-01 7.469340e-01 -Si 4.052840e+00 6.813550e+00 4.130460e+00 1.035050e-01 -2.652760e-01 -9.092090e-01 -Si 6.769300e+00 9.516320e+00 4.041370e+00 -2.598720e-01 8.166060e-02 6.668160e-02 -Si 1.388780e+00 1.355330e+00 6.761110e+00 -5.048230e-01 -3.668250e-01 5.006920e-01 -Si 4.104620e+00 4.070410e+00 6.754810e+00 -4.174860e-01 -1.818010e-03 7.559740e-01 -Si 6.848010e+00 6.752600e+00 6.784740e+00 -1.009680e+00 5.439610e-01 -1.983820e-01 -Si 9.484870e+00 9.440470e+00 6.815340e+00 -1.798610e-01 7.471530e-01 -4.878580e-01 -Si 4.077210e+00 1.391800e+00 9.482470e+00 -4.669090e-02 -8.366360e-01 8.223710e-01 -Si 6.757560e+00 4.071110e+00 9.515940e+00 5.688670e-01 -4.834220e-02 -1.731500e-01 -Si 9.503630e+00 6.824570e+00 9.512520e+00 1.264300e-01 -6.260690e-01 -2.822240e-01 -Si 1.348170e+00 9.511420e+00 4.067050e+00 -3.253930e-01 1.622060e-01 3.317220e-01 -Si 1.366060e+00 6.750710e+00 6.773510e+00 -2.158620e-01 3.310140e-01 2.214770e-01 -Si 4.049250e+00 9.530700e+00 6.804840e+00 -3.554980e-01 -2.927780e-01 -4.134360e-01 -Si 1.332180e+00 4.057010e+00 9.494300e+00 3.521930e-01 4.221770e-01 -1.269100e-01 -Si 4.097950e+00 6.796240e+00 9.467390e+00 -1.128700e-01 2.131680e-01 8.926870e-01 -Si 6.811680e+00 9.493320e+00 9.504560e+00 -3.450180e-01 4.774110e-01 -1.311070e-01 -Si 1.357620e+00 9.504230e+00 9.547430e+00 1.224790e-01 -6.959410e-01 -2.581890e-01 -Si 5.494000e+00 2.630490e-02 2.153150e-02 -8.541250e-01 -8.320210e-02 -6.430730e-01 -Si 8.145900e+00 2.730940e+00 9.113100e-03 -4.684240e-01 1.120030e-01 3.748180e-03 -Si 8.151280e+00 -1.496550e-02 2.663740e+00 4.889580e-01 2.057840e-01 6.632930e-01 -Si 1.396740e-02 3.072280e-02 -3.118590e-02 -3.337960e-01 -3.006620e-01 5.291510e-01 -Si 2.672340e+00 2.701250e+00 -2.985620e-02 3.778390e-01 2.024530e-02 1.947360e-01 -Si 5.416010e+00 5.397820e+00 7.221120e-03 3.076410e-02 4.291280e-01 -4.062540e-01 -Si 8.180980e+00 8.190460e+00 -2.814780e-02 -1.275680e-01 -7.180960e-01 4.388690e-01 -Si 2.721800e+00 -9.829610e-03 2.768620e+00 1.190720e-01 4.661020e-02 -9.200230e-01 -Si 5.409010e+00 2.700360e+00 2.723460e+00 -8.883420e-02 6.801230e-02 -1.652280e-02 -Si 8.128810e+00 5.461550e+00 2.750260e+00 3.403910e-01 -3.806870e-01 -4.982070e-01 -Si 5.396900e+00 2.524300e-02 5.442820e+00 3.935020e-01 -4.338930e-01 -1.550280e-02 -Si 8.150610e+00 2.697920e+00 5.440560e+00 -3.373520e-01 6.312360e-01 4.855320e-01 -Si 8.128710e+00 -1.006790e-02 8.143400e+00 9.365860e-02 -2.054900e-02 7.618750e-02 -Si -1.650480e-03 5.444950e+00 -1.115710e-03 -3.348570e-01 -1.626980e-01 -7.670060e-02 -Si 2.729600e+00 8.111240e+00 9.388040e-02 8.051000e-02 4.166550e-01 -1.617350e+00 -Si 1.268070e-02 2.749900e+00 2.707590e+00 -4.465650e-01 -3.700050e-01 -2.891280e-01 -Si 2.745880e+00 5.435860e+00 2.700380e+00 -1.872550e-01 1.294180e-01 1.287710e-01 -Si 5.422810e+00 8.109340e+00 2.694330e+00 4.490270e-01 5.791990e-02 1.528190e-01 -Si -2.357880e-02 -2.897250e-02 5.463370e+00 -1.218690e-02 3.787390e-01 -4.449470e-01 -Si 2.721830e+00 2.721480e+00 5.438430e+00 -1.697520e-01 3.111190e-01 -4.435900e-01 -Si 5.422280e+00 5.430250e+00 5.428610e+00 6.579740e-01 1.897950e-03 -4.293130e-02 -Si 8.113510e+00 8.153570e+00 5.391140e+00 4.614940e-01 -2.080300e-01 4.633880e-01 -Si 2.690320e+00 -7.406210e-04 8.186510e+00 3.981020e-01 1.758350e-01 -3.797890e-01 -Si 5.415560e+00 2.716210e+00 8.169760e+00 1.118300e-01 3.877730e-01 -5.069080e-01 -Si 8.167980e+00 5.417870e+00 8.151580e+00 -1.944230e-01 1.989380e-01 6.245620e-01 -Si 1.529880e-02 8.180340e+00 2.720700e+00 -5.910400e-02 -9.298150e-01 8.509020e-02 -Si 1.495990e-02 5.417940e+00 5.402410e+00 -8.189710e-02 -3.879540e-02 2.429810e-01 -Si 2.648250e+00 8.159900e+00 5.418560e+00 8.393520e-01 1.324400e-01 6.551760e-01 -Si 2.150360e-02 2.679620e+00 8.133760e+00 -5.766800e-01 2.791330e-01 1.200460e-01 -Si 2.751220e+00 5.434610e+00 8.151380e+00 -4.098450e-01 -5.199440e-01 -3.491460e-01 -Si 5.444240e+00 8.178740e+00 8.104880e+00 3.191590e-01 -6.100450e-01 2.661430e-01 -Si -5.719870e-03 8.122940e+00 8.134630e+00 5.946720e-01 6.852620e-02 4.321020e-01 \ No newline at end of file diff --git a/src/Data/datatypes.jl b/src/Data/datatypes.jl index 0e681244..b23b52e5 100644 --- a/src/Data/datatypes.jl +++ b/src/Data/datatypes.jl @@ -20,6 +20,14 @@ Abstract type declaring the type of information that is unique to a particular a abstract type AtomicData <: Data end CFG_TYPE = Union{AtomsBase.FlexibleSystem,ConfigurationData} + +""" + get_values(v::SVector) + +Removes units from a position. +""" +get_values(v::SVector) = [v.data[1].val, v.data[2].val, v.data[3].val] + """ Energy <: ConfigurationData d :: Real diff --git a/src/Learning/linear-learning-problem.jl b/src/Learning/linear-learning-problem.jl index df617dc3..5481edf8 100644 --- a/src/Learning/linear-learning-problem.jl +++ b/src/Learning/linear-learning-problem.jl @@ -163,7 +163,8 @@ function learn!( ) lp = LinearProblem(ds) learn!(lp, args...) + copy!(iap.β, lp.β) copy!(iap.β0, lp.β0) - return lp.Σ + return lp end diff --git a/src/SubsetSelection/dbscan.jl b/src/SubsetSelection/dbscan.jl new file mode 100644 index 00000000..1752b035 --- /dev/null +++ b/src/SubsetSelection/dbscan.jl @@ -0,0 +1,172 @@ +using Clustering + +include("kabsch.jl") + +""" + struct DBSCANSelector <: SubsetSelector + clusters + eps + minpts + sample_size + end + +Definition of the type DBSCANSelector, a subselector based on the clustering method DBSCAN. +""" +struct DBSCANSelector <: SubsetSelector + clusters + eps + minpts + sample_size +end + +""" + function DBSCANSelector( + ds::DataSet, + eps, + minpts, + sample_size + ) + +Constructor of DBSCANSelector based on the atomic configurations in `ds`, the DBSCAN params `eps` and `minpts`, and the sample size `sample_size`. +""" +function DBSCANSelector( + ds::DataSet, + eps, + minpts, + sample_size +) + return DBSCANSelector(get_clusters(ds, eps, minpts), eps, minpts, sample_size) +end + +""" + function get_random_subset( + s::DBSCANSelector, + batch_size = s.sample_size + ) + +Returns a random subset of indexes composed of samples of size `batch_size ÷ length(s.clusters)` from each cluster in `s`. +""" +function get_random_subset( + s::DBSCANSelector, + batch_size = s.sample_size +) + inds = reduce(vcat, sample.(s.clusters, [batch_size ÷ length(s.clusters)])) + return inds +end + +""" + function sample( + c, + batch_size + ) + +Select from cluster `c` a sample of size `batch_size`. +""" +function sample( + c, + batch_size +) + return c[rand(1:length(c), batch_size)] +end + +""" + function get_clusters( + ds, + eps, + minpts + ) + +Computes clusters from the configurations in `ds` using DBSCAN with parameters `eps` and `minpts`. +""" +function get_clusters( + ds, + eps, + minpts +) + # Create distance matrix + if any(boundary_conditions(get_system(ds[1])) .== [Periodic()]) + d = Symmetric(distance_matrix_periodic(ds)) + else + d = Symmetric(distance_matrix_kabsch(ds)) + end + # Create clusters using dbscan + c = dbscan(d, eps, minpts) + a = c.assignments # get the assignments of points to clusters + n_clusters = maximum(a) + clusters = [findall(x->x==i, a) for i in 1:n_clusters] + return clusters +end + +""" + function periodic_rmsd( + p1::Array{Float64,2}, + p2::Array{Float64,2}, + box_lengths::Array{Float64,1} + ) + +Calculates the RMSD between atom positions of two configurations taking into account the periodic boundaries. +""" +function periodic_rmsd( + p1::Array{Float64,2}, + p2::Array{Float64,2}, + box_lengths::Array{Float64,1} +) + n_atoms = size(p1, 1) + sum_sqr_dist = 0.0 + for i in 1:n_atoms + d = p1[i, :] - p2[i, :] + # If d is larger than half the box length subtract box length + d = d .- round.(d ./ box_lengths) .* box_lengths + sum_sqr_dist += norm(d)^2 + end + return sqrt(sum_sqr_dist/n_atoms) +end + +""" + function distance_matrix_periodic( + ds::DataSet + ) + +Calculates a matrix of distances between atomic configurations taking into account the periodic boundaries. +""" +function distance_matrix_periodic(ds::DataSet) + n = length(ds); d = zeros(n, n) + box = bounding_box(get_system(ds[1])) + box_lengths = [get_values(box[i])[i] for i in 1:3] + for i in 1:n + if bounding_box(get_system(ds[i])) != box + error("Periodic box must be the same for all configurations.") + end + pi = Matrix(hcat(get_values.(get_positions(ds[i]))...)') + Threads.@threads for j in i+1:n + pj = Matrix(hcat(get_values.(get_positions(ds[j]))...)') + d[i,j] = periodic_rmsd(pi, pj, box_lengths) + d[j,i] = d[i,j] + end + end + return d +end + +""" + function distance_matrix_kabsch( + ds::DataSet + ) + +Calculate a matrix of distances between atomic configurations using KABSCH method. +""" +function distance_matrix_kabsch( + ds::DataSet +) + n = length(ds); d = zeros(n, n) + for i in 1:n + p1 = Matrix(hcat(get_values.(get_positions(ds[i]))...)') + Threads.@threads for j in i+1:n + p2 = Matrix(hcat(get_values.(get_positions(ds[j]))...)') + d[i,j] = kabsch_rmsd(p1, p2) + d[j,i] = d[i,j] + end + end + return d +end + + diff --git a/src/SubsetSelection/kabsch.jl b/src/SubsetSelection/kabsch.jl new file mode 100644 index 00000000..79e27fc8 --- /dev/null +++ b/src/SubsetSelection/kabsch.jl @@ -0,0 +1,125 @@ +""" +The following source code is based on BiomolecularStructures.jl. + +See https://github.com/hng/BiomolecularStructures.jl/blob/a8c8970f2cbbdf4ec05bd1245a61e3ddab2a6380/src/KABSCH/kabsch.jl + +The MIT License (MIT) +Copyright (c) [2015] [Simon Malischewski Henning Schumann] +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +""" + +""" + function rmsd( + A::Array{Float64,2}, + B::Array{Float64,2} + ) + +Calculate root mean square deviation of two matrices A, B. +See http://en.wikipedia.org/wiki/Root-mean-square_deviation_of_atomic_positions +""" +function rmsd( + A::Array{Float64,2}, + B::Array{Float64,2} +) + + RMSD::Float64 = 0.0 + + # D pairs of equivalent atoms + D::Int = size(A)[1]::Int # <- oddly _only_ changing this to Int makes it work on 32-bit systems. + # N coordinates + N::Int = length(A)::Int + + for i::Int64 = 1:N + RMSD += (A[i]::Float64 - B[i]::Float64)^2 + end + return sqrt(RMSD / D) +end + +""" + function calc_centroid( + m::Array{Float64,2} + ) + +Calculate a centroid of a matrix. +""" +function calc_centroid( + m::Array{Float64,2} +) + + sum_m::Array{Float64,2} = sum(m, dims=1) + size_m::Int64 = size(m)[1] + + return map(x -> x/size_m, sum_m) +end + +""" + function translate_points( + P::Array{Float64,2}, + Q::Array{Float64,2} + ) + +Translate P, Q so centroids are equal to the origin of the coordinate system +Translation der Massenzentren, so dass beide Zentren im Ursprung des Koordinatensystems liegen +""" +function translate_points( + P::Array{Float64,2}, + Q::Array{Float64,2} +) + # Calculate centroids P, Q + # Die Massenzentren der Proteine + centroid_p::Array{Float64,2} = calc_centroid(P) + centroid_q::Array{Float64,2} = calc_centroid(Q) + + P = broadcast(-,P, centroid_p) + + Q = broadcast(-,Q, centroid_q) + + return P, Q, centroid_p, centroid_q +end + +""" + function kabsch( + reference::Array{Float64,2}, + coords::Array{Float64,2} + ) + +Input: two sets of points: reference, coords as Nx3 Matrices (so) +Returns optimally rotated matrix +""" +function kabsch( + reference::Array{Float64,2}, + coords::Array{Float64,2} +) + + centered_reference::Array{Float64,2}, centered_coords::Array{Float64,2}, centroid_p::Array{Float64,2}, centroid_q::Array{Float64,2} = translate_points(reference, coords) + # Compute covariance matrix A + A::Array{Float64,2} = *(centered_coords', centered_reference) + + # Calculate Singular Value Decomposition (SVD) of A + u::Array{Float64,2}, d::Array{Float64,1}, vt::Array{Float64,2} = svd(A) + + # check for reflection + f::Int64 = sign(det(vt) * det(u)) + m::Array{Int64,2} = [1 0 0; 0 1 0; 0 0 f] + + # Calculate the optimal rotation matrix _and_ superimpose it + return broadcast(+, *(centered_coords, u, m, vt'), centroid_p) + +end + +""" + function kabsch_rmsd( + P::Array{Float64,2}, + Q::Array{Float64,2} + ) + +Directly return RMSD for matrices P, Q for convenience. +""" +function kabsch_rmsd( + P::Array{Float64,2}, + Q::Array{Float64,2} +) + return rmsd(P,kabsch(P,Q)) +end diff --git a/src/SubsetSelection/subsetselector.jl b/src/SubsetSelection/subsetselector.jl index a4f08294..e57d4ef5 100644 --- a/src/SubsetSelection/subsetselector.jl +++ b/src/SubsetSelection/subsetselector.jl @@ -2,6 +2,9 @@ abstract type SubsetSelector end include("dpp.jl") include("random.jl") +include("dbscan.jl") # include("hdbscan.jl") -export SubsetSelector, kDPP, get_random_subset, get_dpp_mode, get_inclusion_prob +export SubsetSelector, get_random_subset +export kDPP, get_dpp_mode, get_inclusion_prob +export DBSCANSelector export RandomSelector diff --git a/test/subset_selector/subset_selector_tests.jl b/test/subset_selector/subset_selector_tests.jl index cd73516c..cb000ed1 100644 --- a/test/subset_selector/subset_selector_tests.jl +++ b/test/subset_selector/subset_selector_tests.jl @@ -1,7 +1,8 @@ using AtomsBase using Unitful, UnitfulAtomic using LinearAlgebra -# initialize some fake descriptors + +# Initialize some fake descriptors d = 8 num_atoms = 20 num_configs = 10 @@ -9,16 +10,29 @@ batch_size = 2 ld = [[randn(d) for i = 1:num_atoms] for j = 1:num_configs] ld = LocalDescriptors.(ld) ds = DataSet(Configuration.(ld)) - gm = GlobalMean() dp = DotProduct() +# kDPP tests dpp = kDPP(ds, gm, dp; batch_size = batch_size) @test typeof(dpp) <: SubsetSelector @test typeof(get_random_subset(dpp)) <: Vector{<:Int} @test typeof(get_dpp_mode(dpp)) <: Vector{<:Int} @test typeof(get_inclusion_prob(dpp)) <: Vector{Float64} +# RandomSelector tests r = RandomSelector(num_configs; batch_size = batch_size) @test typeof(r) <: SubsetSelector @test typeof(get_random_subset(r)) <: Vector{<:Int} + +# DBSCANSelector tests +energy_units = u"eV" +distance_units = u"Å" +ds = load_data("../examples/Si-3Body-LAMMPS/data.xyz", ExtXYZ(energy_units, distance_units)); +epsi, minpts, sample_size = 0.05, 5, batch_size +dbscans = DBSCANSelector( ds, + epsi, + minpts, + sample_size) +@test typeof(dbscans) <: SubsetSelector +@test typeof(get_random_subset(dbscans)) <: Vector{<:Int}