{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed" "instance-id" 1 "species" { "source-value" [ "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" ] } "unrelaxed-periodic-cell-vector-1" { "source-unit" "angstrom" "source-value" [ 10.5015 0 0 ] "si-unit" "m" "si-value" [ 1.05015e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.51291 9.05218 0 ] "si-unit" "m" "si-value" [ -5.51291e-10 9.05218e-10 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ 0.313427 -0.139384 10.3021 ] "si-unit" "m" "si-value" [ 3.13427e-11 -1.39384e-11 1.03021e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 0.0783557 -0.0440655 0.233594 ] [ -0.075441 0.0140084 2.92689 ] [ 0.15797 -0.0496886 5.18133 ] [ 0.143362 -0.0321956 7.74544 ] [ -1.34723 1.81386 -0.0667043 ] [ -1.29804 2.22348 2.74465 ] [ -1.37329 2.43691 5.39412 ] [ -1.23419 2.11129 7.9435 ] [ -2.78298 4.50314 0.0515866 ] [ -2.71713 4.54462 2.60305 ] [ -2.79548 4.57615 5.66473 ] [ -2.68168 4.3709 7.44461 ] [ -4.19539 6.75541 -0.0772446 ] [ -3.97338 6.78481 2.8886 ] [ -4.03251 6.60917 5.72579 ] [ -4.02233 6.40246 8.07686 ] [ 2.66561 0.088017 -0.466569 ] [ 2.71712 0.0907191 2.55381 ] [ 2.73497 -0.250154 5.32496 ] [ 2.84625 0.0181634 7.72048 ] [ 1.08513 2.27456 -0.0131017 ] [ 1.05402 2.39973 2.77658 ] [ 1.30514 2.3685 5.09661 ] [ 1.3738 2.20512 8.09187 ] [ -0.152488 4.54806 0.38349 ] [ 0.0968205 4.43326 2.41994 ] [ 0.0778554 4.4539 5.1735 ] [ 0.153902 4.56104 7.74119 ] [ -1.6707 6.87679 0.13995 ] [ -1.39051 6.76572 2.62611 ] [ -1.50636 6.92742 5.04905 ] [ -1.30413 6.71417 7.79889 ] [ 5.25109 0.338543 -0.329879 ] [ 5.04484 0.432004 2.48232 ] [ 5.29846 0.19401 5.16063 ] [ 5.5081 0.0737722 7.63778 ] [ 3.82793 2.38249 -0.579268 ] [ 4.05884 2.52604 2.79952 ] [ 3.63239 2.50396 4.9627 ] [ 4.1449 2.1942 7.55721 ] [ 2.41772 4.6623 -0.0103564 ] [ 2.7966 4.50916 2.67524 ] [ 2.6089 4.52499 4.98789 ] [ 2.88498 4.74777 7.56459 ] [ 1.05841 6.92261 0.360415 ] [ 1.19913 6.89458 2.66084 ] [ 1.27437 6.87336 4.91646 ] [ 1.1295 7.14029 7.41261 ] [ 7.96884 0.204129 -0.266294 ] [ 7.95032 0.175673 2.07345 ] [ 8.14606 0.0984968 5.10039 ] [ 8.25443 0.339281 7.19867 ] [ 6.63153 2.43936 0.143906 ] [ 6.4352 2.3573 2.31655 ] [ 6.50476 2.22039 4.97742 ] [ 6.64975 2.15079 7.18275 ] [ 5.10129 4.68145 -0.110294 ] [ 5.15127 4.78479 2.5695 ] [ 5.60589 4.61737 5.17878 ] [ 5.43397 4.61124 7.29855 ] [ 3.82373 7.05323 -0.0794477 ] [ 3.8528 6.94235 2.49944 ] [ 3.95984 6.94 4.89966 ] [ 3.94133 6.82062 7.7087 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 7.83557e-12 -4.4065500000000004e-12 2.33594e-11 ] [ -7.544099999999999e-12 1.4008400000000001e-12 2.9268900000000004e-10 ] [ 1.5797e-11 -4.96886e-12 5.18133e-10 ] [ 1.43362e-11 -3.21956e-12 7.74544e-10 ] [ -1.34723e-10 1.81386e-10 -6.67043e-12 ] [ -1.2980400000000002e-10 2.22348e-10 2.74465e-10 ] [ -1.37329e-10 2.43691e-10 5.39412e-10 ] [ -1.23419e-10 2.11129e-10 7.943500000000001e-10 ] [ -2.78298e-10 4.5031400000000005e-10 5.15866e-12 ] [ -2.71713e-10 4.54462e-10 2.60305e-10 ] [ -2.79548e-10 4.5761500000000003e-10 5.664729999999999e-10 ] [ -2.68168e-10 4.3709e-10 7.44461e-10 ] [ -4.1953899999999997e-10 6.75541e-10 -7.72446e-12 ] [ -3.9733800000000003e-10 6.78481e-10 2.8885999999999997e-10 ] [ -4.0325100000000004e-10 6.60917e-10 5.72579e-10 ] [ -4.0223300000000004e-10 6.40246e-10 8.07686e-10 ] [ 2.66561e-10 8.8017e-12 -4.6656900000000004e-11 ] [ 2.71712e-10 9.07191e-12 2.55381e-10 ] [ 2.73497e-10 -2.50154e-11 5.32496e-10 ] [ 2.84625e-10 1.8163400000000001e-12 7.72048e-10 ] [ 1.08513e-10 2.2745600000000003e-10 -1.31017e-12 ] [ 1.05402e-10 2.39973e-10 2.7765800000000004e-10 ] [ 1.30514e-10 2.3685e-10 5.09661e-10 ] [ 1.3738e-10 2.2051200000000001e-10 8.09187e-10 ] [ -1.52488e-11 4.5480600000000007e-10 3.8349e-11 ] [ 9.68205e-12 4.43326e-10 2.41994e-10 ] [ 7.78554e-12 4.4539e-10 5.1735e-10 ] [ 1.53902e-11 4.5610400000000004e-10 7.74119e-10 ] [ -1.6707000000000002e-10 6.87679e-10 1.3995e-11 ] [ -1.39051e-10 6.76572e-10 2.6261100000000005e-10 ] [ -1.50636e-10 6.927419999999999e-10 5.04905e-10 ] [ -1.3041300000000002e-10 6.71417e-10 7.798890000000001e-10 ] [ 5.25109e-10 3.38543e-11 -3.29879e-11 ] [ 5.04484e-10 4.32004e-11 2.48232e-10 ] [ 5.298460000000001e-10 1.9401e-11 5.16063e-10 ] [ 5.5081e-10 7.377219999999999e-12 7.63778e-10 ] [ 3.82793e-10 2.38249e-10 -5.79268e-11 ] [ 4.0588400000000003e-10 2.52604e-10 2.7995199999999997e-10 ] [ 3.63239e-10 2.5039600000000005e-10 4.9627e-10 ] [ 4.1449e-10 2.1942e-10 7.557210000000001e-10 ] [ 2.41772e-10 4.662300000000001e-10 -1.03564e-12 ] [ 2.7966000000000005e-10 4.50916e-10 2.67524e-10 ] [ 2.6089e-10 4.52499e-10 4.98789e-10 ] [ 2.88498e-10 4.747770000000001e-10 7.56459e-10 ] [ 1.0584100000000001e-10 6.92261e-10 3.60415e-11 ] [ 1.19913e-10 6.894580000000001e-10 2.66084e-10 ] [ 1.27437e-10 6.87336e-10 4.91646e-10 ] [ 1.1295e-10 7.140290000000001e-10 7.41261e-10 ] [ 7.968840000000001e-10 2.04129e-11 -2.66294e-11 ] [ 7.95032e-10 1.75673e-11 2.07345e-10 ] [ 8.14606e-10 9.84968e-12 5.10039e-10 ] [ 8.254429999999999e-10 3.39281e-11 7.19867e-10 ] [ 6.63153e-10 2.43936e-10 1.43906e-11 ] [ 6.435200000000001e-10 2.3573e-10 2.31655e-10 ] [ 6.504760000000001e-10 2.22039e-10 4.977420000000001e-10 ] [ 6.649750000000001e-10 2.1507900000000004e-10 7.182750000000001e-10 ] [ 5.10129e-10 4.68145e-10 -1.10294e-11 ] [ 5.15127e-10 4.78479e-10 2.5695000000000003e-10 ] [ 5.60589e-10 4.6173700000000003e-10 5.17878e-10 ] [ 5.433970000000001e-10 4.61124e-10 7.29855e-10 ] [ 3.82373e-10 7.05323e-10 -7.94477e-12 ] [ 3.8528e-10 6.94235e-10 2.49944e-10 ] [ 3.95984e-10 6.940000000000001e-10 4.89966e-10 ] [ 3.94133e-10 6.82062e-10 7.7087e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ 1.2974366 0.0061433 0.30415190000000003 ] [ 0.4735047 -0.1176768 -1.4453806000000002 ] [ 1.0293059 0.6203212 1.2991294000000002 ] [ 0.9838714 -0.0795308 -0.21058560000000007 ] [ 1.8312632 4.647088 1.0480766000000001 ] [ -1.0177258 0.206515 0.04794540000000001 ] [ -0.180129 -0.063958 -0.27962860000000006 ] [ 1.2446937 2.4031754 -0.16813550000000002 ] [ 0.9163094 0.6112408 -0.08556630000000001 ] [ 0.5199738 0.2696582 -0.06497500000000002 ] [ 2.1566402 0.3689825 -9.880107300000002 ] [ 2.0716849 -1.3680973 10.991796900000002 ] [ 0.9796645 0.4009225 2.4526856000000006 ] [ 0.3352928 0.6938552 -0.5754031000000001 ] [ -0.2844806 2.1258089 -0.7890768000000002 ] [ 0.8163406 1.242293 -0.9131455000000003 ] [ -0.3526255 -0.5370062 4.152945700000001 ] [ -0.6074475 -0.4208866 -0.28497700000000004 ] [ -0.5620127 1.2982503 -0.5892025000000001 ] [ -0.4908666 -0.3822044 -2.7670049000000003 ] [ 1.0723192 0.7978633 1.7915159000000005 ] [ 1.4603333 -1.3823763 -0.9383085000000002 ] [ -0.8980244 -1.1298786 1.2811659000000002 ] [ -0.0134112 0.587392 -2.3191108000000002 ] [ -0.7319159 0.472852 -4.538987200000001 ] [ -0.2418978 1.0772803 3.646402600000001 ] [ -0.2839948 0.6077692 0.32325850000000006 ] [ 0.3476467 0.0962416 0.18944350000000004 ] [ 0.7032701 0.3145006 -0.4271823000000001 ] [ -0.224817 0.1109741 -0.13128240000000002 ] [ 0.9958806 -1.2301555 -0.24070370000000005 ] [ 0.1156837 -0.2260735 0.5341487000000001 ] [ 0.5295938 -0.6804764 1.3883468000000003 ] [ 0.3513921 -1.9586728 -0.31392480000000006 ] [ 0.1611817 -0.4755244 -0.8076904000000003 ] [ -0.3293506 -0.5266638 0.33832180000000006 ] [ 0.0319773 0.9154195 3.083797600000001 ] [ -0.3765646 -0.4399946 -2.2223243000000004 ] [ 1.1998234 -1.2882052 2.0218266000000003 ] [ -0.6456305 1.0291842 -1.5279406000000004 ] [ 0.5609762 0.2131209 -0.4511342000000001 ] [ -1.0188383 0.2164057 -1.6510407000000005 ] [ -0.309687 2.1196073 1.2863295000000001 ] [ -1.1381518 -0.7122204 0.9942295000000002 ] [ -0.1997684 0.3379446 -1.8532406000000003 ] [ -0.3896164 0.6303642 -0.6912651000000001 ] [ -0.1334494 0.3879536 1.2354122000000003 ] [ 0.7771639 -1.2430769 0.5956214000000001 ] [ -3.1668463 -4.1822799 -0.4713217000000001 ] [ -0.1878836 -0.1806387 1.5066321000000005 ] [ -1.3272952 -0.1761128 -2.8558419000000006 ] [ -0.4345483 -2.1803267 2.0333221000000004 ] [ -1.1134549 0.0125285 -2.3264191000000003 ] [ 0.4836351 0.1189839 1.8043524000000004 ] [ 0.1595888 -0.0711811 -1.9646641000000005 ] [ 0.1467572 0.9681894 1.9324282000000004 ] [ -0.6422814 -0.7662791 0.4226237000000001 ] [ 0.6445171 0.0814359 -0.36181220000000003 ] [ -3.1868166 -1.0423688 -4.076435400000001 ] [ -1.2509837 -0.7852979 1.7721565000000004 ] [ -1.1877352 -1.1184574 -0.4348709000000001 ] [ -0.020296 -0.4644676 -0.4424687000000001 ] [ -0.4838378 -1.1131145 0.25727940000000005 ] [ -0.965337 0.3529379 0.3658118000000001 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ 2.078722587490241e-09 9.84265163456064e-12 4.873050633518996e-10 ] [ 7.586381601789178e-10 -1.8853901777055743e-10 -2.315755005477877e-09 ] [ 1.6491298486315027e-09 9.93864124026601e-10 2.081434752073932e-09 ] [ 1.5763357549537651e-09 -1.2742238839352065e-10 -3.373953249971406e-10 ] [ 2.9340070855713945e-09 7.4454557484002306e-09 1.6792038253275535e-09 ] [ -1.6305764831449767e-09 3.3087350484451203e-10 7.681699895490434e-11 ] [ -2.8859847252808323e-10 -1.0247201231312641e-10 -4.48014405427035e-10 ] [ 1.994219146197049e-09 3.850311441561688e-09 -2.6938276722651845e-10 ] [ 1.4680894980992757e-09 9.793157194390887e-10 -1.3709232538835905e-10 ] [ 8.330898657885351e-10 4.3204006364701057e-10 -1.0410142593648003e-10 ] [ 3.455318507917436e-09 5.911751349843361e-10 -1.5829676927055415e-08 ] [ 3.3192051124443862e-09 -2.191933509039604e-09 1.761080001376192e-08 ] [ 1.5695955581277217e-09 6.423486562526881e-10 3.9296355264928214e-09 ] [ 5.371982852825703e-10 1.1116785796605082e-09 -9.218973943558446e-10 ] [ -4.5578816639115647e-10 3.4059213198685654e-09 -1.2642404009756778e-09 ] [ 1.3079218239298445e-09 1.990372800783495e-09 -1.463020371488727e-09 ] [ -5.649683319979104e-10 -8.603787788646489e-10 6.6537525079918924e-09 ] [ -9.732381828634081e-10 -6.743346705280013e-10 -4.565834868657217e-10 ] [ -9.004436085326843e-10 2.0800262786065864e-09 -9.440064704169122e-10 ] [ -7.864549904515853e-10 -6.123589540468915e-10 -4.433230560419043e-09 ] [ 1.7180447522749593e-09 1.2783179258543367e-09 2.870324890771472e-09 ] [ 2.339711871835713e-09 -2.214810989008007e-09 -1.5033359417979172e-09 ] [ -1.4387936985879476e-09 -1.810265077262235e-09 2.052654052346191e-09 ] [ -2.148711109687296e-11 9.411057296449537e-10 -3.7156251048047853e-09 ] [ -1.1726585433717907e-09 7.575924194985216e-10 -7.272259173950456e-09 ] [ -3.8756299978295425e-10 1.7259933107084103e-09 5.842180995744336e-09 ] [ -4.5500982898877184e-10 9.737536030823194e-10 5.179172111748769e-10 ] [ 5.569914150382713e-10 1.5419604146838529e-10 3.0352194666252486e-10 ] [ 1.126762912327678e-09 5.038855085475725e-10 -6.844214938795721e-10 ] [ -3.6019654135839357e-10 1.778001085343213e-10 -2.1033759200251396e-10 ] [ 1.5955766144282766e-09 -1.9709263820485342e-09 -3.8564984068005705e-10 ] [ 1.8534571954764098e-10 -3.6220967628242885e-10 8.558005591707132e-10 ] [ 8.485028048806311e-10 -1.0902433790861492e-09 2.224376784522494e-09 ] [ 5.629922073538157e-10 -3.1381397679568743e-09 -5.02962975249316e-10 ] [ 2.582415514407994e-10 -7.618740762999476e-10 -1.2940626757246007e-09 ] [ -5.276778313664525e-10 -8.438084273816871e-10 5.420512782669736e-10 ] [ 5.123328245630784e-11 1.4666637211244257e-09 4.940788417999152e-09 ] [ -6.033229983409038e-10 -7.049490613982477e-10 -3.5605560372957262e-09 ] [ 1.922329000568767e-09 -2.0639322542329882e-09 3.2393233098315538e-09 ] [ -1.0344140927754145e-09 1.6489348637367513e-09 -2.4480307072911253e-09 ] [ 8.987829524652251e-10 3.4145732338385473e-10 -7.227966680833116e-10 ] [ -1.632358904635617e-09 3.467201531478586e-10 -2.6452588095292675e-09 ] [ -4.961732711656896e-10 3.395985261337012e-09 2.060927051545354e-09 ] [ -1.8235202048814374e-09 -1.1411028737368243e-09 1.592931260609674e-09 ] [ -3.2006426005462275e-10 5.414469372456077e-10 -2.969218762037365e-09 ] [ -6.242342871602612e-10 1.0099547838292955e-09 -1.1075287819949743e-09 ] [ -2.1380950873978752e-10 6.215701878751949e-10 1.9793485438910943e-09 ] [ 1.2451538311097491e-09 -1.9916287470365395e-09 9.542906819281652e-10 ] [ -5.073847103526983e-09 -6.700751077421763e-09 -7.551406086157116e-10 ] [ -3.010227113517389e-10 -2.89415101951705e-10 2.4138907267668086e-09 ] [ -2.12656133834006e-09 -2.821638107836263e-10 -4.575563124881052e-09 ] [ -6.962231268683847e-10 -3.4932684644460156e-09 3.2577411311759603e-09 ] [ -1.783951409095202e-09 2.00728697936928e-11 -3.727334292202578e-09 ] [ 7.748688502182701e-10 1.9063322283160513e-10 2.8908912309643706e-09 ] [ 2.5568944430152707e-10 -1.1404469426282688e-10 -3.1477388887450743e-09 ] [ 2.351309547740698e-10 1.5512104211863795e-09 3.0960912834146273e-09 ] [ -1.0290482430546931e-09 -1.2277144590276652e-09 6.771178115359931e-10 ] [ 1.0326302293258157e-09 1.3047469507380673e-10 -5.796870479602138e-10 ] [ -5.105843051297346e-09 -1.670058921611351e-09 -6.531169494081498e-09 ] [ -2.004296837141881e-09 -1.2581859357433363e-09 2.839307712698756e-09 ] [ -1.9029615691412124e-09 -1.7919662976407542e-09 -6.967399890462549e-10 ] [ -3.25177766957568e-11 -7.441591298390861e-10 -7.089130065757692e-10 ] [ -7.751936114193062e-10 -1.7834060281734816e-09 4.1220703969345164e-10 ] [ -1.5466403725932097e-09 5.654688519742484e-10 5.860951135727655e-10 ] ] } "unrelaxed-potential-energy" { "source-value" -101.98492992523404 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.633978704001363e-17 } }