{ "unrelaxed-periodic-cell-vector-1" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ 1.07042234e-09 0.0 0.0 ] "source-value" [ 10.7042234 0 0 ] } "unrelaxed-periodic-cell-vector-2" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ 0.0 1.07042234e-09 0.0 ] "source-value" [ 0 10.7042234 0 ] } "unrelaxed-periodic-cell-vector-3" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ 0.0 0.0 1.07042234e-09 ] "source-value" [ 0 0 10.7042234 ] } "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" ] } "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed" "unrelaxed-configuration-forces" { "si-unit" "kg m / s^2" "source-unit" "eV/angstrom" "si-value" [ [ -7.920469072935015e-10 1.2808852536715065e-09 -4.311569438936256e-11 ] [ 4.5864628926500156e-10 1.0715116913417279e-10 9.434705423372544e-10 ] [ 7.924101207334368e-10 1.27030960623293e-09 1.0072576797058408e-09 ] [ 9.238820105360295e-10 -9.430546172864949e-10 -4.96824876397369e-10 ] [ -6.571064653245389e-10 1.0067741428016832e-10 1.1999505005834842e-09 ] [ -1.4655446007547968e-10 2.255199778788768e-10 -1.021359557669136e-09 ] [ -3.1910631865304643e-10 -6.773349064681114e-10 -1.251317725005291e-09 ] [ -1.3700965307472577e-10 -9.694802775993216e-11 -1.604490003622773e-09 ] [ -4.0865437325448964e-11 1.8861848573094912e-10 3.420872992311533e-10 ] [ -7.532136707938752e-11 -3.296206027270464e-10 5.893685206267219e-10 ] [ -2.1930112932524163e-11 -4.352551514719699e-10 6.510834027539655e-10 ] [ -1.427835451372324e-09 -2.2749786491725443e-10 1.089087729089566e-09 ] [ -3.9666848995428484e-11 2.3587969997426823e-09 -1.6328615074415616e-10 ] [ 3.7076433813152836e-10 -1.3627896440504372e-09 4.58196398069881e-10 ] [ -6.02530561784256e-11 -5.427261150596544e-10 -1.4788426667074368e-10 ] [ 7.432212156452698e-10 -7.468512672150164e-10 -2.5224252151953793e-10 ] [ 3.686457799858445e-10 -5.008686099706061e-10 -1.2540303702419673e-09 ] [ -1.2061411508285933e-09 -2.185686942830429e-09 -1.0669937134887342e-09 ] [ -5.638003452413473e-10 -1.8862633639639105e-10 -1.4036456285338234e-09 ] [ 1.1759768113711296e-09 1.2603437472162297e-09 -9.753496914319603e-10 ] [ 9.585656095877837e-10 1.5233642710815515e-09 1.3239594516863904e-09 ] [ 1.438449871485124e-09 -8.64780919347959e-10 3.1447154212439615e-10 ] [ -2.5910727155608243e-09 4.838254561668461e-10 -1.4166190935030893e-09 ] [ 1.1796352214670642e-09 -2.405028927659501e-10 -3.6538663230381314e-10 ] [ 3.3369141308517507e-10 -1.0891484515834944e-09 5.143988313156e-10 ] [ -7.467144413316e-10 7.401248491079117e-10 1.1726231352684712e-09 ] [ -1.0326363175969748e-09 -7.140853133606977e-10 9.566828918406817e-10 ] [ -5.301431005328775e-10 7.237384275010176e-10 -2.8749072761246207e-10 ] [ 1.4938486529378495e-10 -7.502640636349825e-10 8.826754698080122e-10 ] [ 1.149821918907218e-09 5.4069615728110087e-11 3.1727567164612034e-10 ] [ -3.1720133065091523e-10 -3.0016506620662464e-10 4.521292756422355e-10 ] [ -1.0763826287042841e-09 -9.188564631295661e-10 -1.8438681684009217e-10 ] [ 1.2694431491164012e-09 7.426397857495815e-10 3.463723206034829e-10 ] [ 3.8937442067043073e-10 5.333730886004103e-10 -6.349836105445325e-10 ] [ 6.120798548795481e-10 8.062976274648691e-10 -8.417632489252359e-10 ] [ 1.3249292491949608e-09 -3.582236210675405e-10 -8.215982539758471e-10 ] [ -6.778073883535853e-10 -1.916219260243008e-11 -4.622005578805843e-10 ] [ 3.009640716874176e-10 9.817433374549249e-10 9.634943855263507e-10 ] [ 3.472004856987744e-10 3.1838565960901057e-10 7.646701949385677e-10 ] [ 3.889956661172736e-10 1.2064885027199826e-09 -6.624269734468915e-10 ] [ 1.0439093925185856e-10 -1.2801764507344648e-09 -9.156625240360013e-10 ] [ -3.735928207378887e-10 9.023522815410432e-11 6.12375937119072e-11 ] [ -8.536653383881727e-10 -2.7638572101837315e-10 7.094039134923821e-10 ] [ -2.4658155086526527e-10 -1.3456377024541248e-10 1.5666547629402433e-10 ] [ -4.1373615706034307e-10 -2.917440258876999e-10 -1.51309560068352e-10 ] [ 2.426099152399642e-10 -3.246934289651002e-10 -4.866877446999053e-10 ] [ -1.0379734883561838e-09 3.524203771293408e-10 -6.74668564135776e-10 ] [ 1.2652134028374893e-09 -5.196195238344768e-11 1.1106632803359074e-09 ] [ 4.931461186583501e-10 2.3028355338607315e-09 -1.4830389274949742e-09 ] [ -2.715553187243232e-10 7.70268360269305e-10 7.54801427825088e-10 ] [ -8.006746283965095e-10 -2.1833306216742185e-09 4.985951213456909e-10 ] [ 4.732667918004499e-10 -5.492910337633824e-10 7.232677080098266e-10 ] [ -7.90329694391328e-11 -5.678203666005964e-10 -4.5713623779989765e-11 ] [ -2.836491887287699e-10 2.8586788291325374e-10 5.05484641032793e-10 ] [ -7.705155761218944e-11 1.3020453605200742e-09 4.969804477472487e-10 ] [ 3.518596153120608e-10 4.788591892953523e-10 1.1941823443132802e-10 ] [ -6.592583487439354e-10 1.933514756864544e-10 8.114031234847106e-10 ] [ 3.99558816578208e-10 6.253171983382598e-10 2.2753487519719489e-10 ] [ 6.503758815582201e-10 -2.861458605569626e-10 3.480844065404698e-10 ] [ -3.216299070484685e-10 6.307650795019661e-10 -3.0069122100889537e-10 ] [ 5.038513821855494e-10 -5.2509336025944e-10 -1.392277224103275e-09 ] [ 6.209280354855783e-10 -5.185390159214093e-10 3.0508038386157697e-10 ] [ -1.7594929012373931e-09 1.410493812064109e-10 -2.179001860880141e-10 ] [ -1.4379358932251713e-10 -1.5971739845192141e-09 -9.253034616340032e-11 ] ] "source-value" [ [ -0.4943568 0.7994657 -0.0269107 ] [ 0.2862645 0.0668785 0.588868 ] [ 0.4945835 0.7928649 0.6286808 ] [ 0.5766418 -0.5886084 -0.3100937 ] [ -0.4101336 0.0628379 0.7489502 ] [ -0.0914721 0.1407585 -0.6374825 ] [ -0.1991705 -0.4227592 -0.7810111 ] [ -0.0855147 -0.0605102 -1.0014439 ] [ -0.0255062 0.1177264 0.2135141 ] [ -0.0470119 -0.205733 0.3678549 ] [ -0.0136877 -0.2716649 0.4063743 ] [ -0.8911848 -0.141993 0.6797551 ] [ -0.0247581 1.4722453 -0.1019152 ] [ 0.2314129 -0.8505864 0.2859837 ] [ -0.037607 -0.338743 -0.0923021 ] [ 0.4638822 -0.4661479 -0.1574374 ] [ 0.2300906 -0.3126176 -0.7827042 ] [ -0.7528141 -1.3641985 -0.6659651 ] [ -0.3518965 -0.1177313 -0.8760867 ] [ 0.733987 0.7866447 -0.6087654 ] [ 0.5982896 0.9508092 0.8263505 ] [ 0.8978098 -0.5397538 0.1962777 ] [ -1.6172204 0.3019801 -0.8841841 ] [ 0.7362704 -0.1501101 -0.2280564 ] [ 0.2082738 -0.679793 0.3210625 ] [ -0.4660625 0.4619496 0.7318938 ] [ -0.6445209 -0.445697 0.5971145 ] [ -0.3308893 0.451722 -0.1794376 ] [ 0.0932387 -0.468278 0.5509227 ] [ 0.7176624 0.0337476 0.1980279 ] [ -0.1979815 -0.1873483 0.2821969 ] [ -0.6718252 -0.5735051 -0.1150852 ] [ 0.7923241 0.4635193 0.2161886 ] [ 0.2430284 0.3329053 -0.3963256 ] [ 0.3820302 0.5032514 -0.5253873 ] [ 0.8269558 -0.2235856 -0.5128013 ] [ -0.4230541 -0.0119601 -0.2884829 ] [ 0.187847 0.612756 0.6013659 ] [ 0.2167055 0.1987207 0.4772696 ] [ 0.242792 0.7530309 -0.4134544 ] [ 0.0651557 -0.7990233 -0.5715116 ] [ -0.2331783 0.0563204 0.0382215 ] [ -0.532816 -0.1725064 0.4427751 ] [ -0.1539041 -0.0839881 0.0977829 ] [ -0.2582338 -0.1820923 -0.09444 ] [ 0.1514252 -0.2026577 -0.3037666 ] [ -0.6478521 0.2199635 -0.421095 ] [ 0.7896841 -0.0324321 0.6932215 ] [ 0.3077976 1.4373169 -0.9256401 ] [ -0.1694915 0.4807637 0.47111 ] [ -0.4997418 -1.3627278 0.3111986 ] [ 0.2953899 -0.3428405 0.4514282 ] [ -0.0493285 -0.3544056 -0.0285322 ] [ -0.1770399 0.1784247 0.3154987 ] [ -0.0480918 0.8126728 0.3101908 ] [ 0.2196135 0.2988804 0.074535 ] [ -0.4114767 0.1206805 0.506438 ] [ 0.249385 0.3902923 0.1420161 ] [ 0.4059327 -0.1785982 0.2172572 ] [ -0.2007456 0.3936926 -0.1876767 ] [ 0.3144793 -0.3277375 -0.8689911 ] [ 0.3875528 -0.3236466 0.1904162 ] [ -1.0981891 0.0880361 -0.1360026 ] [ -0.0897489 -0.9968776 -0.0577529 ] ] } "instance-id" 1 "unrelaxed-configuration-positions" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ [ 2.4010384e-10 2.8009794e-10 1.0593894e-10 ] [ 1.5148004e-10 5.000337400000001e-10 1.0481604000000001e-10 ] [ 4.3778824e-10 3.8594174e-10 3.278711e-11 ] [ 1.7279894e-10 2.4894494e-10 4.4628424000000005e-10 ] [ 1.2976289999999999e-11 1.6301264e-10 2.9731554e-10 ] [ 3.5636974e-10 2.1610804e-10 2.9739464000000004e-10 ] [ 1.3083454e-10 4.720129400000001e-10 4.1867494000000005e-10 ] [ 5.1383084e-10 4.7437024e-10 3.9177664000000004e-10 ] [ 5.2483464e-10 8.931471000000002e-11 5.3642204e-10 ] [ 4.844392400000001e-10 3.2027860000000004e-11 7.655912400000001e-10 ] [ 8.672969000000001e-11 3.8142994e-10 7.3161584e-10 ] [ 2.8975314000000004e-10 2.7494954e-10 6.4804894e-10 ] [ 3.3877964e-10 4.8856814e-10 5.6775394e-10 ] [ 5.2543794e-10 3.2776804e-10 5.7834184e-10 ] [ 4.2548854e-10 5.2436594e-10 8.0248644e-10 ] [ 3.2305210000000003e-11 1.6845124000000002e-10 8.1994764e-10 ] [ 4.2635974000000005e-10 2.3258180000000002e-11 9.9843334e-10 ] [ 3.1233014e-10 2.2667054000000003e-10 9.6237154e-10 ] [ 6.931568e-11 4.505860400000001e-10 9.6113704e-10 ] [ 5.146276399999999e-10 3.2161264e-10 8.947826400000001e-10 ] [ 5.883898e-11 7.1378594e-10 7.067927000000001e-11 ] [ 4.694886399999999e-10 7.7204584e-10 1.4185134e-10 ] [ 2.4492514e-10 8.638257400000001e-10 1.1453194e-10 ] [ 5.1758904e-10 9.803473400000002e-10 2.3304484e-10 ] [ 2.9254964000000004e-10 1.06511934e-09 2.4212914e-10 ] [ 8.270548e-11 7.860602400000001e-10 3.7818684e-10 ] [ 2.9680814e-10 7.1281044e-10 2.9567874000000003e-10 ] [ 1.0465544000000001e-10 1.01867034e-09 3.8462384e-10 ] [ 4.1676094e-10 8.039378400000001e-10 4.7857004e-10 ] [ 3.2708344e-10 1.02892634e-09 4.834434400000001e-10 ] [ 6.308565000000001e-11 7.240614400000001e-10 6.0183164e-10 ] [ 2.8136554e-10 7.7856854e-10 6.7398864e-10 ] [ 3.9201570000000006e-11 1.04420734e-09 6.9549844e-10 ] [ 2.7132714e-10 1.00432634e-09 7.149649399999999e-10 ] [ 4.276244e-11 6.797485400000001e-10 9.140794400000001e-10 ] [ 2.7807554e-10 6.9099974e-10 8.910041400000001e-10 ] [ 4.0120494000000005e-10 8.5713504e-10 1.00403334e-09 ] [ 5.539333400000001e-10 2.3566544000000003e-10 1.6628424e-10 ] [ 6.206626400000001e-10 3.633411e-11 6.463288000000001e-11 ] [ 8.119359400000001e-10 2.5263400000000003e-11 2.0872004e-10 ] [ 8.359641400000001e-10 5.1773214e-10 2.4593584e-10 ] [ 1.04517034e-09 3.9937184e-10 2.3369434e-10 ] [ 9.5660494e-10 3.5591804e-10 3.503299999999999e-12 ] [ 7.4907034e-10 1.522587e-11 5.3288214e-10 ] [ 8.608798400000001e-10 1.7230944e-10 3.8951794e-10 ] [ 7.016109399999999e-10 3.3882234000000006e-10 3.1778134e-10 ] [ 9.117543400000001e-10 2.3570904e-10 7.0728944e-10 ] [ 6.3152754e-10 5.268555400000001e-10 6.8362834e-10 ] [ 8.339528400000001e-10 4.4576013999999997e-10 7.747800400000001e-10 ] [ 1.03109434e-09 5.1497614e-10 5.6956994e-10 ] [ 7.866465400000001e-10 1.5095364000000001e-10 8.849506400000001e-10 ] [ 9.7950504e-10 1.3392214e-10 1.0129553400000001e-09 ] [ 7.3878144e-10 3.6661644000000004e-10 9.7070424e-10 ] [ 8.971327400000002e-10 7.052982400000001e-10 1.0876804000000001e-10 ] [ 9.913968400000003e-10 1.0131713400000001e-09 7.813031e-11 ] [ 6.1825404e-10 6.5896414e-10 4.9032334e-10 ] [ 8.5470164e-10 6.326283400000001e-10 4.4575954e-10 ] [ 7.2007324e-10 9.3420634e-10 3.5400004e-10 ] [ 9.240632400000001e-10 8.151507400000002e-10 3.1530214e-10 ] [ 7.0950974e-10 1.02901834e-09 7.639194400000001e-10 ] [ 9.5990564e-10 8.7306904e-10 6.4404134e-10 ] [ 1.0237613400000002e-09 9.047647400000001e-10 8.849239400000001e-10 ] [ 8.075448400000001e-10 8.168935400000001e-10 8.146412400000001e-10 ] [ 8.300732400000002e-10 8.864912400000002e-10 1.03945434e-09 ] ] "source-value" [ [ 2.4010384 2.8009794 1.0593894 ] [ 1.5148004 5.0003374 1.0481604 ] [ 4.3778824 3.8594174 0.3278711 ] [ 1.7279894 2.4894494 4.4628424 ] [ 0.1297629 1.6301264 2.9731554 ] [ 3.5636974 2.1610804 2.9739464 ] [ 1.3083454 4.7201294 4.1867494 ] [ 5.1383084 4.7437024 3.9177664 ] [ 5.2483464 0.8931471000000001 5.3642204 ] [ 4.8443924 0.3202786 7.6559124 ] [ 0.8672969 3.8142994 7.3161584 ] [ 2.8975314 2.7494954 6.4804894 ] [ 3.3877964 4.8856814 5.6775394 ] [ 5.2543794 3.2776804 5.7834184 ] [ 4.2548854 5.2436594 8.0248644 ] [ 0.3230521 1.6845124 8.1994764 ] [ 4.2635974 0.2325818 9.9843334 ] [ 3.1233014 2.2667054 9.6237154 ] [ 0.6931568 4.5058604 9.6113704 ] [ 5.1462764 3.2161264 8.9478264 ] [ 0.5883898000000001 7.1378594 0.7067927 ] [ 4.6948864 7.7204584 1.4185134 ] [ 2.4492514 8.6382574 1.1453194 ] [ 5.1758904 9.803473400000001 2.3304484 ] [ 2.9254964 10.6511934 2.4212914 ] [ 0.8270548000000001 7.8606024 3.7818684 ] [ 2.9680814 7.1281044 2.9567874 ] [ 1.0465544 10.1867034 3.8462384 ] [ 4.1676094 8.0393784 4.7857004 ] [ 3.2708344 10.2892634 4.8344344 ] [ 0.6308565 7.2406144 6.0183164 ] [ 2.8136554 7.7856854 6.7398864 ] [ 0.3920157 10.4420734 6.9549844 ] [ 2.7132714 10.0432634 7.149649399999999 ] [ 0.4276244 6.7974854 9.1407944 ] [ 2.7807554 6.9099974 8.9100414 ] [ 4.0120494 8.5713504 10.0403334 ] [ 5.5393334 2.3566544 1.6628424 ] [ 6.2066264 0.3633411 0.6463288 ] [ 8.1193594 0.252634 2.0872004 ] [ 8.359641400000001 5.1773214 2.4593584 ] [ 10.4517034 3.9937184 2.3369434 ] [ 9.5660494 3.5591804 0.03503299999999999 ] [ 7.4907034 0.1522587 5.3288214 ] [ 8.608798400000001 1.7230944 3.8951794 ] [ 7.016109399999999 3.3882234 3.1778134 ] [ 9.1175434 2.3570904 7.0728944 ] [ 6.3152754 5.2685554 6.8362834 ] [ 8.3395284 4.4576014 7.7478004 ] [ 10.3109434 5.1497614 5.6956994 ] [ 7.8664654 1.5095364 8.849506400000001 ] [ 9.795050400000001 1.3392214 10.1295534 ] [ 7.3878144 3.6661644 9.7070424 ] [ 8.971327400000002 7.0529824 1.0876804 ] [ 9.913968400000002 10.1317134 0.7813031 ] [ 6.1825404 6.5896414 4.9032334 ] [ 8.5470164 6.3262834 4.4575954 ] [ 7.2007324 9.3420634 3.5400004 ] [ 9.2406324 8.151507400000002 3.1530214 ] [ 7.0950974 10.2901834 7.6391944 ] [ 9.5990564 8.7306904 6.4404134 ] [ 10.2376134 9.0476474 8.8492394 ] [ 8.0754484 8.1689354 8.1464124 ] [ 8.300732400000001 8.864912400000001 10.3945434 ] ] } "unrelaxed-potential-energy" { "si-unit" "kg m^2 / s^2" "source-unit" "eV" "si-value" -4.045330302457409e-17 "source-value" -252.48966 } }