{ "unrelaxed-periodic-cell-vector-1" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ 1.06816325e-09 0.0 0.0 ] "source-value" [ 10.6816325 0 0 ] } "unrelaxed-periodic-cell-vector-2" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ 0.0 1.06816325e-09 0.0 ] "source-value" [ 0 10.6816325 0 ] } "unrelaxed-periodic-cell-vector-3" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ 0.0 0.0 1.06816325e-09 ] "source-value" [ 0 0 10.6816325 ] } "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" [ [ 1.0025330210687635e-09 -1.702040289574464e-11 4.468124044608121e-09 ] [ 1.2253658283192345e-09 -3.339719542114771e-10 -1.740381978286829e-10 ] [ 6.516305460699687e-10 4.066252165642464e-10 1.4762684495307975e-09 ] [ -1.7549249354738304e-10 8.382982215474318e-10 -5.955263262511046e-09 ] [ 1.453366135824772e-09 2.708693628258939e-09 1.2114523663265453e-09 ] [ 6.680611877515968e-10 3.28810702445232e-10 -2.5925813250669695e-10 ] [ -1.788782131824576e-11 -4.377289121744851e-10 -7.182210118719687e-10 ] [ 2.203208666790822e-09 -2.4875730671631164e-10 -4.088889319117747e-10 ] [ -1.2539140522192974e-09 -9.580423387034304e-11 -1.0892578802466951e-09 ] [ -3.036116685532896e-10 3.161830032125009e-09 -3.0003833403591935e-10 ] [ -1.295519855361218e-09 -1.093761919163088e-09 2.1319219008779328e-10 ] [ 2.2472001109211137e-09 -3.740963848498061e-10 -3.911025283736256e-10 ] [ 7.170115287409268e-10 3.1630971936144e-10 -5.915867341582195e-10 ] [ 7.54142452580953e-10 9.238655081168351e-10 -1.1954288377242624e-10 ] [ -1.5058218790427502e-09 -6.813920983249632e-10 8.962223537898625e-10 ] [ -2.1553168838948546e-10 -6.630165744433459e-10 9.209649275625389e-10 ] [ -2.7130762221874755e-10 1.155698222099326e-09 3.2309702018013503e-10 ] [ -1.0959778896473165e-09 -9.006578195468852e-10 8.641619985193441e-10 ] [ -6.634861724109024e-10 8.81126966104009e-10 7.458385313730086e-10 ] [ -1.2921294894139431e-09 -2.320560574034304e-11 2.1611507294065114e-09 ] [ 8.217608749028582e-10 -6.379782388664698e-10 -1.7288871621208993e-09 ] [ -2.2000368377346242e-10 -4.16933652986006e-09 1.612198075345442e-09 ] [ -9.69627357413111e-10 -5.748994237819392e-10 -3.1719716499170114e-10 ] [ -1.5107331912561504e-09 2.204099957644973e-10 -3.7153562595678145e-10 ] [ 1.5050927284626242e-09 -2.248244249424889e-09 -3.746858416503646e-09 ] [ -5.226557927267887e-09 3.295047653573626e-09 -5.583514867499023e-09 ] [ 1.4848242329035316e-09 4.730763570873016e-09 4.657440919128077e-10 ] [ 6.085177035549911e-09 -3.705154720370195e-09 3.696577948483728e-09 ] [ -3.1737428561713058e-09 -1.949810495274701e-09 3.632881173876555e-09 ] [ -1.87696609325107e-09 1.284985383861796e-09 -1.110805072966848e-11 ] [ 4.759174968889663e-09 4.5245531858456834e-10 -1.7162014480727291e-09 ] [ 2.958577745792659e-10 2.6393104083892225e-10 -8.706330296730931e-10 ] [ 1.6086869052809586e-09 -1.5267616866059579e-09 1.508421410609998e-09 ] [ -2.514881847229329e-09 -3.7244582249505795e-10 1.3520331108713723e-09 ] [ -6.605738959672742e-10 9.53753632324873e-10 -4.297588845743155e-10 ] [ -6.775380624636288e-11 -7.036949896918489e-09 -4.131294127740461e-10 ] [ -1.4574951051942356e-09 3.070249456262419e-10 -5.646515816799783e-10 ] [ -2.8131827809376526e-09 8.364238190969917e-09 6.847028360941843e-10 ] [ -1.1664662909500608e-10 2.6150276593067153e-09 -7.013118000337076e-10 ] [ 4.631540131876224e-10 -1.4812859860541568e-10 -8.910681516007489e-11 ] [ -2.035665052112214e-09 -2.0741485334555195e-09 -6.541526925064321e-12 ] [ 9.591305050207454e-09 1.1598416110583771e-09 5.6920592894226435e-09 ] [ -7.429568565028378e-10 -1.1491099116169344e-10 -1.7986428880549517e-09 ] [ -5.016429419314387e-10 4.5085170000480967e-10 -1.5506470958865062e-09 ] [ 8.557625875848001e-11 -1.2345427755678529e-09 1.0950484669895904e-09 ] [ -7.911705647472225e-09 1.3882390981482107e-09 -5.652806442866029e-09 ] [ -6.492051711014016e-11 -3.733490014997353e-09 1.0383012936927996e-09 ] [ -5.385353016726279e-10 3.7473212853293954e-10 4.108935752997197e-10 ] [ -3.2212722267156485e-10 -1.5946007286485471e-09 -8.79482812455744e-12 ] [ 3.0958538408394243e-10 2.4863169606924096e-10 7.835126251310185e-09 ] [ -5.332989078228673e-10 4.903988664066644e-10 4.608286140401933e-10 ] [ -2.5938438402441598e-11 -1.3296048812274412e-09 5.86400568545521e-09 ] [ -1.5495002578613378e-09 -2.0001705914726727e-09 -1.056385589930054e-08 ] [ -2.9412361064844443e-09 6.1415435316816e-11 -3.185621714073241e-09 ] [ 4.83029366647503e-09 1.0558811766645273e-09 -6.5443182371730784e-09 ] [ 8.908683601761352e-10 1.6849154247630432e-09 2.4199767548785784e-09 ] [ 3.754394414457241e-09 -1.7915649523972433e-09 3.8428510663445955e-10 ] [ -2.95637555402737e-09 6.06608101284192e-10 4.106819437898782e-09 ] [ 2.1419103505849865e-09 -2.0975529693145037e-09 -3.4496224495951684e-10 ] [ -1.5193653984536968e-09 -2.387569688587319e-09 1.2070702530509952e-09 ] [ -1.1282303458946688e-10 5.042823676965446e-10 1.169961599465998e-09 ] [ -2.353965956577984e-10 -2.842426349491142e-10 -1.1407103404647284e-09 ] [ 1.1017718409611156e-09 1.1354132241210394e-09 -3.6441843697186367e-10 ] [ 3.8380140951264e-11 3.5114150372885202e-09 -2.049959351487667e-10 ] ] "source-value" [ [ 0.6257319 -0.0106233 2.7887837 ] [ 0.7648132 -0.2084489 -0.1086261 ] [ 0.4067158 0.2537955 0.9214143 ] [ -0.1095338 0.5232246 -3.716983 ] [ 0.9071198 1.6906336 0.7561291 ] [ 0.416971 0.2052275 -0.1618162 ] [ -0.0111647 -0.2732089 -0.4482783 ] [ 1.3751347 -0.1552621 -0.2552084 ] [ -0.7826316 -0.0597963 -0.6798613 ] [ -0.1894995 1.9734591 -0.1872692 ] [ -0.8085999 -0.6826725 0.1330641 ] [ 1.402592 -0.2334926 -0.244107 ] [ 0.4475234 0.197425 -0.3692394 ] [ 0.4706987 0.5766315 -0.0746128 ] [ -0.9398601 -0.4252915 0.559378 ] [ -0.1345243 -0.4138224 0.5748211 ] [ -0.1693369 0.7213301 0.2016613 ] [ -0.6840556 -0.5621464 0.5393675 ] [ -0.4141155 0.5499562 0.4655158 ] [ -0.8064838 -0.0144838 1.3488842 ] [ 0.5129028 -0.3981947 -1.0790865 ] [ -0.1373155 -2.6022952 1.0062549 ] [ -0.6051938 -0.358824 -0.1979789 ] [ -0.9429255 0.1375691 -0.2318943 ] [ 0.939405 -1.4032437 -2.3386051 ] [ -3.2621609 2.056607 -3.4849559 ] [ 0.9267544 2.9527104 0.2906946 ] [ 3.7980688 -2.3125757 2.3072225 ] [ -1.9808945 -1.216976 2.2674661 ] [ -1.1715101 0.8020248 -0.0069331 ] [ 2.9704434 0.2824004 -1.0711687 ] [ 0.1846599 0.1647328 -0.5434064 ] [ 1.0040634 -0.9529297 0.9414826 ] [ -1.5696658 -0.2324624 0.8438727 ] [ -0.4122978 0.5952862 -0.2682344 ] [ -0.0422886 -4.3921187 -0.2578551 ] [ -0.9096969 0.1916299 -0.3524278 ] [ -1.7558506 5.2205469 0.4273579 ] [ -0.0728051 1.6321719 -0.4377244 ] [ 0.289078 -0.0924546 -0.0556161 ] [ -1.2705622 -1.2945817 -0.0040829 ] [ 5.9864218 0.7239162 3.552704 ] [ -0.4637172 -0.0717218 -1.1226246 ] [ -0.3131009 0.2813995 -0.9678378 ] [ 0.0534125 -0.770541 0.6834755 ] [ -4.9380983 0.8664707 -3.5282043 ] [ -0.0405202 -2.3302612 0.6480567 ] [ -0.3361273 0.2338894 0.2564596 ] [ -0.201056 -0.9952715 -0.0054893 ] [ 0.193228 0.1551837 4.8903012 ] [ -0.332859 0.3060829 0.2876266 ] [ -0.0161895 -0.8298741 3.6600245 ] [ -0.967122 -1.2484083 -6.5934403 ] [ -1.8357752 0.0383325 -1.9883087 ] [ 3.0148322 0.6590292 -4.0846422 ] [ 0.5560363 1.0516415 1.5104307 ] [ 2.3433087 -1.1182069 0.2398519 ] [ -1.8452245 0.378615 2.5632751 ] [ 1.3368753 -1.3091896 -0.2153085 ] [ -0.9483133 -1.4902038 0.753394 ] [ -0.0704186 0.3147483 0.7302326 ] [ -0.146923 -0.1774103 -0.7119754 ] [ 0.6876719 0.7086692 -0.2274521 ] [ 0.023955 2.1916529 -0.1279484 ] ] } "instance-id" 1 "unrelaxed-configuration-positions" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ [ 6.8697245641e-11 6.530825e-11 2.7109955000000004e-10 ] [ 2.54075564219e-10 8.330068e-11 1.10052e-11 ] [ 2.5774226772e-10 1.9667125000000002e-10 2.1466675e-10 ] [ 1.9410129228100002e-11 7.193468e-11 3.725346e-11 ] [ 2.093444946300001e-12 3.9919635000000005e-10 1.1344515e-10 ] [ 5.297403393070001e-10 3.1625515e-10 1.0184485000000002e-10 ] [ 3.8947928778000003e-10 7.389469000000001e-11 3.6595805000000005e-10 ] [ 1.73774420605e-10 4.1494695000000006e-10 2.7423335000000003e-10 ] [ 1.8775544754800002e-10 3.5822795e-10 5.042587500000001e-10 ] [ 1.54967186595e-10 3.067523e-11 7.3803525e-10 ] [ 2.51139663668e-10 1.3868885e-10 5.4538495e-10 ] [ 4.402724716010001e-10 2.1135065000000003e-10 6.5229545e-10 ] [ 3.2846192013800003e-10 4.1474625e-10 6.876373500000001e-10 ] [ 5.01587641612e-10 5.160776e-11 8.1226425e-10 ] [ 4.16831603305e-10 2.1138515e-10 9.711313500000002e-10 ] [ 1.16852208191e-11 4.0322255e-10 8.0269575e-10 ] [ 2.29195442877e-10 3.4022765000000005e-10 8.8236855e-10 ] [ 4.92855894901e-10 5.1151795e-10 1.04237725e-09 ] [ 5.174174493260001e-10 4.796602500000002e-10 8.074992500000001e-10 ] [ 1.87978429635e-10 7.946099500000001e-10 1.0311634999999999e-10 ] [ 6.05461195765e-11 6.122540500000001e-10 2.125135e-11 ] [ 3.2979420309e-12 9.3790555e-10 1.4712515e-10 ] [ 3.59403105446e-10 9.5078605e-10 7.201231000000001e-11 ] [ 5.0051606631e-10 9.6269355e-10 2.5928255e-10 ] [ 2.51196282324e-10 6.4276215e-10 2.8368785e-10 ] [ 6.272731887440001e-11 7.402057500000001e-10 3.8535275e-10 ] [ 2.2040766547900003e-10 8.9771965e-10 4.807803500000001e-10 ] [ 2.43285026941e-10 6.710135500000001e-10 5.213769500000001e-10 ] [ 1.78294798033e-11 6.224467500000001e-10 5.732701500000001e-10 ] [ 2.72574658939e-11 9.8843975e-10 5.7863525e-10 ] [ 3.35015828463e-10 9.419658500000001e-10 7.023664500000001e-10 ] [ 2.64393619099e-10 5.4821875e-10 9.8693985e-10 ] [ 3.2179782102800003e-10 7.3134815e-10 8.354006500000001e-10 ] [ 1.54212990452e-10 8.957176500000002e-10 8.673446500000001e-10 ] [ 4.819851385560001e-10 8.353900500000001e-10 9.811484500000002e-10 ] [ 9.6067754915e-10 2.0421675000000002e-10 1.8979965000000002e-10 ] [ 7.650156684540001e-10 2.9767165000000003e-10 7.783044e-11 ] [ 8.643722463670001e-10 4.7961175e-10 1.9379215000000002e-10 ] [ 7.40617541762e-10 1.36873e-11 4.3029415000000005e-10 ] [ 5.719032041810001e-10 1.8364015000000002e-10 4.5897345e-10 ] [ 5.87415120995e-10 3.8527025e-10 3.3663075000000004e-10 ] [ 8.097436858630001e-10 3.8786105e-10 4.0133325000000005e-10 ] [ 7.43009752851e-10 1.3453915000000002e-10 7.8492395e-10 ] [ 8.891829933049999e-10 4.314381e-11 6.1094445e-10 ] [ 7.04657850238e-10 3.6854125e-10 7.2419405e-10 ] [ 1.0386193751700002e-09 3.8881265e-10 5.7433125e-10 ] [ 9.39823128477e-10 2.3728995e-10 8.849503500000001e-10 ] [ 7.939312455130002e-10 4.0912905000000007e-10 9.407963500000002e-10 ] [ 7.70690344843e-10 7.6611665e-10 2.6139960000000002e-11 ] [ 5.56147358236e-10 7.005164500000001e-10 9.067477000000001e-11 ] [ 7.084471888170001e-10 1.05352725e-09 1.9281155e-10 ] [ 8.55845587224e-10 8.731123500000001e-10 2.1705815e-10 ] [ 5.56349364313e-10 7.598853500000001e-10 3.7510795000000003e-10 ] [ 5.40804984574e-10 5.5761635e-10 4.9886765e-10 ] [ 7.53359630316e-10 8.5203785e-10 4.860990500000001e-10 ] [ 6.097076645e-10 6.722156500000001e-10 7.096322500000001e-10 ] [ 7.62530889615e-10 5.444293500000001e-10 5.7233355e-10 ] [ 5.38861920309e-10 8.656193500000001e-10 5.853231500000001e-10 ] [ 8.264461150980002e-10 9.0458815e-10 7.1534255e-10 ] [ 1.04948658664e-09 8.0666525e-10 7.2553565e-10 ] [ 7.862224161710001e-10 6.409432500000001e-10 8.904659500000002e-10 ] [ 1.0207335728600002e-09 6.234585500000001e-10 8.820432500000001e-10 ] [ 6.694881757940001e-10 9.7094555e-10 1.03946325e-09 ] [ 8.546109132590001e-10 1.03170525e-09 9.134859500000002e-10 ] ] "source-value" [ [ 0.68697245641 0.6530825 2.7109955 ] [ 2.54075564219 0.8330068 0.110052 ] [ 2.5774226772 1.9667125 2.1466675 ] [ 0.194101292281 0.7193468000000001 0.3725346 ] [ 0.02093444946300001 3.9919635 1.1344515 ] [ 5.297403393070001 3.1625515 1.0184485 ] [ 3.8947928778 0.7389469000000001 3.6595805 ] [ 1.73774420605 4.1494695 2.7423335 ] [ 1.87755447548 3.5822795 5.042587500000001 ] [ 1.54967186595 0.3067523 7.3803525 ] [ 2.51139663668 1.3868885 5.4538495 ] [ 4.402724716010001 2.1135065 6.5229545 ] [ 3.28461920138 4.1474625 6.876373500000001 ] [ 5.01587641612 0.5160776 8.1226425 ] [ 4.16831603305 2.1138515 9.711313500000001 ] [ 0.116852208191 4.0322255 8.0269575 ] [ 2.29195442877 3.4022765 8.8236855 ] [ 4.92855894901 5.1151795 10.4237725 ] [ 5.174174493260001 4.796602500000001 8.0749925 ] [ 1.87978429635 7.946099500000001 1.0311635 ] [ 0.605461195765 6.1225405 0.2125135 ] [ 0.032979420309 9.3790555 1.4712515 ] [ 3.59403105446 9.5078605 0.7201231 ] [ 5.0051606631 9.6269355 2.5928255 ] [ 2.51196282324 6.4276215 2.8368785 ] [ 0.6272731887440001 7.402057500000001 3.8535275 ] [ 2.20407665479 8.9771965 4.8078035 ] [ 2.43285026941 6.710135500000001 5.213769500000001 ] [ 0.178294798033 6.2244675 5.7327015 ] [ 0.272574658939 9.8843975 5.7863525 ] [ 3.35015828463 9.4196585 7.023664500000001 ] [ 2.64393619099 5.4821875 9.8693985 ] [ 3.21797821028 7.3134815 8.3540065 ] [ 1.54212990452 8.957176500000001 8.6734465 ] [ 4.819851385560001 8.3539005 9.8114845 ] [ 9.6067754915 2.0421675 1.8979965 ] [ 7.650156684540001 2.9767165 0.7783044 ] [ 8.64372246367 4.7961175 1.9379215 ] [ 7.40617541762 0.136873 4.3029415 ] [ 5.71903204181 1.8364015 4.5897345 ] [ 5.87415120995 3.8527025 3.3663075 ] [ 8.097436858630001 3.8786105 4.013332500000001 ] [ 7.43009752851 1.3453915 7.8492395 ] [ 8.89182993305 0.4314381 6.1094445 ] [ 7.04657850238 3.6854125 7.2419405 ] [ 10.3861937517 3.8881265 5.7433125 ] [ 9.39823128477 2.3728995 8.8495035 ] [ 7.939312455130001 4.0912905 9.407963500000001 ] [ 7.70690344843 7.6611665 0.2613996 ] [ 5.561473582360001 7.0051645 0.9067477 ] [ 7.08447188817 10.5352725 1.9281155 ] [ 8.55845587224 8.7311235 2.1705815 ] [ 5.56349364313 7.598853500000001 3.7510795 ] [ 5.40804984574 5.5761635 4.9886765 ] [ 7.53359630316 8.5203785 4.860990500000001 ] [ 6.097076645 6.722156500000001 7.0963225 ] [ 7.62530889615 5.444293500000001 5.7233355 ] [ 5.38861920309 8.6561935 5.853231500000001 ] [ 8.26446115098 9.0458815 7.1534255 ] [ 10.4948658664 8.0666525 7.2553565 ] [ 7.86222416171 6.4094325 8.904659500000001 ] [ 10.2073357286 6.234585500000001 8.8204325 ] [ 6.69488175794 9.7094555 10.3946325 ] [ 8.54610913259 10.3170525 9.134859500000001 ] ] } "unrelaxed-potential-energy" { "si-unit" "kg m^2 / s^2" "source-unit" "eV" "si-value" -3.693555121853265e-17 "source-value" -230.53358 } }