{ "unrelaxed-periodic-cell-vector-1" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ 1.07511e-09 0.0 0.0 ] "source-value" [ 10.7511 0 0 ] } "unrelaxed-periodic-cell-vector-2" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ -5.546640000000001e-10 8.989990000000001e-10 0.0 ] "source-value" [ -5.54664 8.98999 0 ] } "unrelaxed-periodic-cell-vector-3" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ -3.88053e-11 -1.17226e-11 1.00731e-09 ] "source-value" [ -0.388053 -0.117226 10.0731 ] } "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" [ [ -1.4696580290110388e-09 -9.152004562985627e-10 5.094160460031458e-09 ] [ -1.6061655599328058e-09 2.3266007798947203e-11 1.0839955311356775e-09 ] [ -7.364148489247873e-10 -8.8628405221104e-11 7.829132188136449e-11 ] [ 3.78946814351616e-10 -9.407753608257446e-10 -6.381924018153721e-09 ] [ 1.0928254469282304e-10 1.0788544667948543e-09 1.938215222634647e-09 ] [ 4.819539536560896e-11 -2.9148001922412443e-09 7.330342562548991e-11 ] [ -3.792401889126507e-09 -4.646565023790763e-09 -4.3907361901232263e-10 ] [ -2.2021515506564182e-09 -1.9334058088543295e-10 -3.3489365437789094e-09 ] [ 5.501661426336634e-10 9.04296522870384e-10 5.874018488246899e-10 ] [ 3.680842170802541e-10 1.3248121300839802e-09 -1.144554923484e-09 ] [ -2.1134544120582818e-09 -1.1550333188016943e-09 3.810504722547264e-10 ] [ -2.0363354028103563e-09 -1.9492742467597192e-09 -1.624338568689554e-09 ] [ -1.1134757411760596e-09 -6.582098843632838e-10 1.2553230063396287e-09 ] [ 2.8140870494224323e-10 1.2683628014209958e-09 6.715715567277696e-10 ] [ -9.183226178795154e-10 1.4893627186172717e-09 -4.8006979395002884e-11 ] [ -3.903132801484533e-09 -5.239868970851155e-10 -3.069103259107899e-09 ] [ -3.4002770118511485e-10 4.0206317885418053e-10 5.718530451551501e-10 ] [ 1.7639532007320385e-10 2.1426949364761923e-10 5.046921884543791e-09 ] [ -6.40317897385824e-11 1.144721069199577e-09 -3.3000804107748825e-09 ] [ -5.120806419629645e-10 5.792241791344647e-10 -1.586787393921892e-09 ] [ -2.1219231972405063e-09 7.435805838613152e-10 2.321872276033753e-09 ] [ 3.8557758251445887e-10 1.129548456600601e-09 1.2897251029591085e-09 ] [ 2.4964725174210124e-09 -2.5446740010577805e-09 -1.926645584820526e-09 ] [ -1.196233130387904e-11 -2.374685945508818e-09 -1.331699086288489e-09 ] [ -8.929840344039014e-10 2.679207810600384e-10 5.959349133329411e-09 ] [ 3.6749208464473885e-09 3.6882376578664915e-09 -1.1007595857720943e-09 ] [ 1.5944216053023417e-09 3.0856614340485427e-09 -1.5061645846219391e-09 ] [ -2.5593794189541312e-09 -1.3893788865962476e-09 -1.6377625657245888e-09 ] [ 1.5974916961431188e-09 -2.911553381319193e-09 3.718080921129147e-09 ] [ 1.0068537709797368e-09 -7.570005754547981e-10 2.3396793476503105e-10 ] [ 9.256971164297338e-10 2.1695921173685206e-09 -2.0201707224477813e-09 ] [ 1.6981718341235425e-09 2.406403595200147e-10 -1.211229823993916e-09 ] [ -5.545647583284077e-10 1.2712159575473165e-09 2.5098067925652827e-09 ] [ 1.2797640504722709e-09 1.6344253920411245e-09 1.7133271432150138e-09 ] [ -8.328790193452378e-10 1.3245301469987195e-09 -2.0981263883270883e-09 ] [ 1.2185309428549018e-09 1.1635814117266482e-09 -3.2480144771287448e-09 ] [ 3.1783201145592695e-09 4.2170714596648515e-10 2.1885062930300504e-09 ] [ 7.540738794215828e-10 -1.2446741394294816e-09 2.2460342069941575e-09 ] [ 1.6282241674303183e-09 -2.9562659651465072e-09 -9.157351026369237e-10 ] [ 3.152324478451465e-09 5.207841460201363e-10 -2.8946518599287117e-09 ] [ 1.0351589446864244e-09 1.8474423040066022e-09 4.39648896549787e-09 ] [ -3.680107893257228e-09 1.288414362265632e-09 -1.9891887922607232e-10 ] [ -3.476739288902208e-11 7.159750806849312e-10 -3.733759981757958e-09 ] [ 3.25767720432879e-09 2.922258003975744e-11 -1.2287030020026988e-09 ] [ 1.1771781234014055e-09 -1.9979943549686392e-11 6.304106299681466e-09 ] [ 8.722755811447374e-10 -2.0803624152616303e-09 -1.8973252720069e-09 ] [ -1.6673739940302146e-10 3.118684857685824e-10 -1.217247599381641e-09 ] [ 1.3603392751265856e-09 4.858907579616546e-09 -3.071339737452874e-09 ] [ 6.496606699146951e-10 -1.770228926555712e-09 4.344777433320254e-09 ] [ 7.077568759261997e-10 -1.08750125379965e-09 1.469346245440631e-09 ] [ 1.6159543784329076e-09 1.2390546651496878e-09 3.2867179373220865e-10 ] [ 3.130898250066182e-10 -1.0442810974946111e-09 -5.241590830065529e-09 ] [ -1.6429430436102836e-09 -6.466852677122074e-10 -2.3627522931664514e-10 ] [ -1.261691978842633e-09 -2.412148840344674e-09 9.715087934189164e-10 ] [ -2.0700890985513986e-10 -7.697790555293127e-10 8.491794040675949e-10 ] [ -3.768793656401357e-10 3.2028936586984514e-10 -6.138476965629389e-10 ] [ -1.359709139061625e-09 -5.619823554297255e-10 -2.291378529063053e-09 ] [ -6.173556622741805e-10 -4.3107619419193727e-10 2.5255694868136995e-09 ] [ 6.787502692949261e-10 -5.841986171067245e-10 -2.537128390044461e-10 ] [ 1.6980321243222087e-09 -8.471661089258977e-10 4.90362176562048e-12 ] [ -1.7604679859288122e-09 -4.949516114923296e-10 2.8074362540518293e-09 ] [ -1.706568040704845e-09 1.377685560747001e-09 -9.052440501239252e-10 ] [ 3.0051562245125565e-10 1.4395127554553626e-09 1.4774567839304446e-10 ] [ 4.2586976104498566e-10 1.3953586903980596e-09 -1.3893824113848135e-09 ] ] "source-value" [ [ -0.9172884 -0.5712232 3.1795249 ] [ -1.0024897 0.014521500000000001 0.6765768 ] [ -0.459634 -0.0553175 0.0488656 ] [ 0.23652 -0.5871858 -3.9832837 ] [ 0.0682088 0.673368 1.2097388 ] [ 0.0300812 -1.8192752 0.0457524 ] [ -2.3670311 -2.9001578 -0.2740482 ] [ -1.3744749 -0.1206737 -2.0902418 ] [ 0.3433867 0.5644175 0.3666274 ] [ 0.2297401 0.8268827 -0.714375 ] [ -1.3191145 -0.7209151 0.237833 ] [ -1.2709806 -1.2166413 -1.0138324 ] [ -0.6949769 -0.4108223 0.783511 ] [ 0.1756415 0.7916498 0.419162 ] [ -0.5731719 0.9295871 -0.0299636 ] [ -2.4361439 -0.3270469 -1.9155836 ] [ -0.2122286 0.2509481 0.3569226 ] [ 0.1100973 0.1337365 3.1500409 ] [ -0.0399655 0.7144787 -2.0597482 ] [ -0.3196156 0.3615233 -0.9903948 ] [ -1.3244003 0.4641065 1.4491987 ] [ 0.2406586 0.7050087 0.8049831 ] [ 1.5581756 -1.5882606 -1.2025176 ] [ -0.0074663 -1.4821624 -0.8311812 ] [ -0.5573568 0.167223 3.7195332 ] [ 2.2937052 2.3020169 -0.6870401 ] [ 0.9951597 1.9259184 -0.940074 ] [ -1.597439 -0.8671821 -1.022211 ] [ 0.9970759 -1.8172487 2.3206436 ] [ 0.6284287 -0.4724826 0.1460313 ] [ 0.5777747 1.3541529 -1.2608914 ] [ 1.0599155 0.1501959 -0.7559902 ] [ -0.3461321 0.7934306 1.5664982 ] [ 0.7987659 1.0201281 1.0693747 ] [ -0.5198422 0.8267067 -1.3095475 ] [ 0.7605472 0.7262504 -2.0272512 ] [ 1.9837514 0.2632089 1.3659582 ] [ 0.4706559 -0.7768645 1.4018643 ] [ 1.0162576 -1.8451561 -0.5715569 ] [ 1.9675262 0.3250479 -1.8066996 ] [ 0.6460954 1.1530828 2.7440726 ] [ -2.2969427 0.804165 -0.1241554 ] [ -0.0217001 0.4468765 -2.3304297 ] [ 2.0332822 0.0182393 -0.7668961 ] [ 0.7347368 -0.012470499999999994 3.9347137 ] [ 0.5444316 -1.2984601 -1.1842173 ] [ -0.1040693 0.194653 -0.7597462 ] [ 0.849057 3.0326916 -1.9169795 ] [ 0.4054863 -1.10489 2.7117968 ] [ 0.4417471 -0.6787649 0.9170938 ] [ 1.0085994 0.7733571 0.2051408 ] [ 0.1954153 -0.651789 -3.2715437 ] [ -1.0254444 -0.4036292 -0.1474714 ] [ -0.7874862 -1.5055449 0.6063681 ] [ -0.1292048 -0.4804583 0.5300161 ] [ -0.2352296 0.1999089 -0.3831336 ] [ -0.8486637 -0.3507618 -1.430166 ] [ -0.3853231 -0.2690566 1.5763365 ] [ 0.4236426 -0.3646281 -0.1583551 ] [ 1.0598283 -0.5287595 0.0030606 ] [ -1.0987977 -0.3089245 1.7522639 ] [ -1.065156 0.8598837 -0.5650089 ] [ 0.1875671 0.8984732 0.0922156 ] [ 0.265807 0.8709144 -0.8671843 ] ] } "instance-id" 1 "unrelaxed-configuration-positions" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ [ -1.66546e-11 -1.76944e-12 -8.91954e-12 ] [ -8.01454e-12 -6.87123e-13 2.56707e-10 ] [ -1.3918600000000002e-11 3.76505e-13 5.21165e-10 ] [ -7.79243e-12 1.33655e-11 8.23057e-10 ] [ -1.4276e-10 2.2723800000000002e-10 -8.39582e-12 ] [ -1.5904e-10 2.44889e-10 2.49939e-10 ] [ -1.37203e-10 2.44373e-10 5.09418e-10 ] [ -1.42834e-10 2.03748e-10 7.7074e-10 ] [ -2.86888e-10 4.3196000000000003e-10 -7.83759e-12 ] [ -2.9526599999999997e-10 4.4746800000000004e-10 2.66137e-10 ] [ -2.76696e-10 4.81451e-10 4.9491e-10 ] [ -2.89647e-10 4.5729499999999997e-10 7.658960000000001e-10 ] [ -4.17187e-10 6.75043e-10 -1.84919e-12 ] [ -4.263e-10 6.73197e-10 2.57204e-10 ] [ -4.3237e-10 6.753300000000001e-10 5.111080000000001e-10 ] [ -4.09713e-10 6.78779e-10 7.84536e-10 ] [ 2.60085e-10 4.34026e-12 5.4447800000000006e-11 ] [ 2.55729e-10 1.1016700000000001e-11 2.66742e-10 ] [ 2.52133e-10 2.6905700000000003e-12 5.74083e-10 ] [ 2.4720399999999997e-10 3.02688e-11 8.06951e-10 ] [ 1.2745100000000002e-10 2.3079100000000002e-10 1.3327300000000001e-11 ] [ 1.1104799999999999e-10 2.1945500000000002e-10 2.64609e-10 ] [ 9.14067e-11 2.34107e-10 5.2071e-10 ] [ 1.04996e-10 2.6549700000000004e-10 7.65514e-10 ] [ -1.05456e-11 4.63483e-10 -8.973970000000002e-12 ] [ -4.35748e-11 4.2654699999999996e-10 2.69072e-10 ] [ -4.5662300000000003e-11 4.2342300000000005e-10 5.37017e-10 ] [ -4.3468800000000005e-11 4.77975e-10 7.89267e-10 ] [ -1.72368e-10 7.092800000000001e-10 1.68698e-11 ] [ -1.61625e-10 6.8126e-10 2.9635699999999997e-10 ] [ -1.62706e-10 6.67533e-10 5.62778e-10 ] [ -1.98849e-10 7.0474e-10 7.94856e-10 ] [ 5.363310000000001e-10 1.5067900000000002e-11 1.7012400000000001e-12 ] [ 5.05835e-10 -1.8762000000000003e-11 2.57876e-10 ] [ 5.118680000000001e-10 1.55581e-11 5.38551e-10 ] [ 5.119449999999999e-10 1.80316e-11 7.87744e-10 ] [ 3.46222e-10 2.48855e-10 8.7702e-12 ] [ 3.8368699999999997e-10 2.3982e-10 2.48518e-10 ] [ 3.4831400000000004e-10 2.66269e-10 5.14157e-10 ] [ 3.60503e-10 2.4458600000000005e-10 8.03153e-10 ] [ 2.50704e-10 4.6506600000000005e-10 -2.5465500000000004e-11 ] [ 2.69693e-10 4.57759e-10 2.61545e-10 ] [ 2.3462900000000004e-10 4.6514300000000003e-10 5.35675e-10 ] [ 2.03525e-10 4.78196e-10 7.54466e-10 ] [ 9.939710000000001e-11 6.96148e-10 -1.49611e-11 ] [ 1.0448e-10 6.93212e-10 2.8775900000000004e-10 ] [ 9.62481e-11 6.88631e-10 5.21805e-10 ] [ 8.004160000000001e-11 6.53349e-10 7.92678e-10 ] [ 7.664270000000001e-10 4.47085e-11 3.7531700000000004e-11 ] [ 7.80742e-10 2.09038e-11 2.83031e-10 ] [ 7.59486e-10 9.06671e-12 5.50935e-10 ] [ 7.65951e-10 2.72012e-11 8.52613e-10 ] [ 6.50408e-10 2.5304500000000003e-10 7.00283e-11 ] [ 6.46409e-10 2.49648e-10 3.1932000000000004e-10 ] [ 6.41771e-10 2.46292e-10 5.4027e-10 ] [ 6.345259999999999e-10 2.49106e-10 7.77065e-10 ] [ 5.37638e-10 4.73646e-10 5.1975000000000007e-11 ] [ 5.05673e-10 4.72759e-10 2.60401e-10 ] [ 5.04362e-10 4.683869999999999e-10 5.39048e-10 ] [ 4.72881e-10 4.77988e-10 7.830390000000001e-10 ] [ 3.77924e-10 6.931320000000001e-10 3.07909e-11 ] [ 3.81833e-10 6.81599e-10 3.16615e-10 ] [ 3.60385e-10 6.97139e-10 5.46765e-10 ] [ 3.59881e-10 6.9444e-10 7.90601e-10 ] ] "source-value" [ [ -0.166546 -0.0176944 -0.0891954 ] [ -0.0801454 -0.00687123 2.56707 ] [ -0.139186 0.00376505 5.21165 ] [ -0.0779243 0.133655 8.23057 ] [ -1.4276 2.27238 -0.0839582 ] [ -1.5904 2.44889 2.49939 ] [ -1.37203 2.44373 5.09418 ] [ -1.42834 2.03748 7.7074 ] [ -2.86888 4.3196 -0.0783759 ] [ -2.95266 4.47468 2.66137 ] [ -2.76696 4.81451 4.9491 ] [ -2.89647 4.57295 7.65896 ] [ -4.17187 6.75043 -0.0184919 ] [ -4.263 6.73197 2.57204 ] [ -4.3237 6.7533 5.11108 ] [ -4.09713 6.78779 7.84536 ] [ 2.60085 0.0434026 0.544478 ] [ 2.55729 0.110167 2.66742 ] [ 2.52133 0.0269057 5.74083 ] [ 2.47204 0.302688 8.06951 ] [ 1.27451 2.30791 0.133273 ] [ 1.11048 2.19455 2.64609 ] [ 0.914067 2.34107 5.2071 ] [ 1.04996 2.65497 7.65514 ] [ -0.105456 4.63483 -0.0897397 ] [ -0.435748 4.26547 2.69072 ] [ -0.456623 4.23423 5.37017 ] [ -0.434688 4.77975 7.89267 ] [ -1.72368 7.0928 0.168698 ] [ -1.61625 6.8126 2.96357 ] [ -1.62706 6.67533 5.62778 ] [ -1.98849 7.0474 7.94856 ] [ 5.36331 0.150679 0.0170124 ] [ 5.05835 -0.18762 2.57876 ] [ 5.11868 0.155581 5.38551 ] [ 5.11945 0.180316 7.87744 ] [ 3.46222 2.48855 0.087702 ] [ 3.83687 2.3982 2.48518 ] [ 3.48314 2.66269 5.14157 ] [ 3.60503 2.44586 8.03153 ] [ 2.50704 4.65066 -0.254655 ] [ 2.69693 4.57759 2.61545 ] [ 2.34629 4.65143 5.35675 ] [ 2.03525 4.78196 7.54466 ] [ 0.993971 6.96148 -0.149611 ] [ 1.0448 6.93212 2.87759 ] [ 0.962481 6.88631 5.21805 ] [ 0.800416 6.53349 7.92678 ] [ 7.66427 0.447085 0.375317 ] [ 7.80742 0.209038 2.83031 ] [ 7.59486 0.0906671 5.50935 ] [ 7.65951 0.272012 8.52613 ] [ 6.50408 2.53045 0.700283 ] [ 6.46409 2.49648 3.1932 ] [ 6.41771 2.46292 5.4027 ] [ 6.34526 2.49106 7.77065 ] [ 5.37638 4.73646 0.51975 ] [ 5.05673 4.72759 2.60401 ] [ 5.04362 4.68387 5.39048 ] [ 4.72881 4.77988 7.83039 ] [ 3.77924 6.93132 0.307909 ] [ 3.81833 6.81599 3.16615 ] [ 3.60385 6.97139 5.46765 ] [ 3.59881 6.9444 7.90601 ] ] } "unrelaxed-potential-energy" { "si-unit" "kg m^2 / s^2" "source-unit" "eV" "si-value" 2.649182059420619e-16 "source-value" 1653.4894 } }