{ "unrelaxed-periodic-cell-vector-1" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ 1.06893572e-09 0.0 0.0 ] "source-value" [ 10.6893572 0 0 ] } "unrelaxed-periodic-cell-vector-2" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ 0.0 1.06893572e-09 0.0 ] "source-value" [ 0 10.6893572 0 ] } "unrelaxed-periodic-cell-vector-3" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ 0.0 0.0 1.06893572e-09 ] "source-value" [ 0 0 10.6893572 ] } "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" [ [ 1.5989525607859642e-09 -7.393517988883757e-10 2.3499533052311902e-09 ] [ -1.0084846265620494e-09 -9.60142471817975e-10 5.064486707055283e-10 ] [ 5.515114903421491e-10 4.760609077182941e-09 3.1780342862501185e-10 ] [ 8.904202313752974e-10 -1.0573910679119693e-09 -4.0421169770267327e-10 ] [ -1.982707827611925e-09 -3.570038840061255e-10 -3.573306639497038e-09 ] [ 2.2502258214694946e-09 -2.327723905705901e-09 -1.1152059317088615e-09 ] [ 9.367414005298944e-10 2.5142323248272564e-09 -9.24395668360658e-10 ] [ -1.3882190709404506e-09 -6.822056836130054e-10 1.3953040561752904e-09 ] [ -1.168723757808768e-09 -1.5669902587246388e-09 1.6808756966313584e-09 ] [ 1.6910797993115714e-10 1.2036063471968258e-09 -4.833432010039853e-10 ] [ 8.302658692767129e-10 6.156501452613389e-10 2.0940690362525743e-09 ] [ -1.4023823122683226e-09 -5.801221991304231e-10 2.2994711231747136e-09 ] [ 7.535991544888397e-10 2.607853272616435e-10 -2.6164792313251604e-09 ] [ -4.451860830383366e-10 1.3044442995743982e-09 2.645976584655385e-09 ] [ -1.1428202468566598e-09 1.1689025607196494e-09 -1.0917087298235328e-10 ] [ 1.7972512374421248e-10 2.0548102616424632e-09 -2.6577291910396014e-09 ] [ 7.200934756886976e-10 -6.851679479672026e-10 -9.376833201652627e-10 ] [ -2.290929438956243e-09 -1.139249475821883e-09 1.0645976583523277e-09 ] [ 3.271770430538333e-09 3.890933988911424e-11 -1.2706289200334555e-09 ] [ 1.217320017764901e-09 1.7059279711448355e-09 -1.5574180545036692e-09 ] [ -6.54050633855687e-10 1.978468308055626e-09 1.0419963936333505e-09 ] [ -2.733362982560045e-10 7.473239093181523e-10 -2.33953835610768e-10 ] [ -5.365220065309306e-10 -9.356897317960012e-10 4.756471456059726e-10 ] [ -1.5836544977575795e-09 7.326766504331367e-10 -4.712591042769254e-10 ] [ 3.630814205818061e-10 1.1667840025739654e-09 9.239036399204102e-10 ] [ 7.606271022359789e-10 -2.0399883655057806e-09 2.2524336208529566e-09 ] [ 3.2541387972617527e-09 -1.9427609181431808e-10 -4.907231469547142e-10 ] [ -2.507242508883692e-09 -1.7292188126814046e-09 -4.4964814492726467e-10 ] [ 9.002476623319604e-10 -8.542001449441958e-10 -1.3471101027686401e-11 ] [ 5.030265816611616e-10 -1.1808153847659455e-10 -2.8046548754381205e-09 ] [ -1.37785186668024e-09 -1.2317820650325525e-09 1.8170730461593381e-09 ] [ -7.143998206313607e-10 -2.053578187821068e-09 -6.369363434099636e-10 ] [ 5.533469438789376e-11 1.7445095056973337e-09 9.966032051775206e-10 ] [ 2.7283979974298477e-09 -3.3784281292732994e-10 -8.535712906205318e-10 ] [ -1.1300778157561134e-09 9.601610570667763e-10 8.363602287069121e-10 ] [ -1.770260489435142e-09 -3.5666941361476727e-09 -1.1580878685292492e-09 ] [ -4.461346036413827e-09 -5.63173093094304e-11 -1.1254971927972463e-09 ] [ 9.003607760013888e-11 2.3539782933379643e-09 5.253855972750739e-10 ] [ 1.636789243427453e-09 -8.340338682535104e-10 -2.4986628530793083e-09 ] [ 1.2932319471467156e-09 -4.1616874182370365e-10 1.5093617280687458e-09 ] [ -3.688436487985133e-10 6.888250763218407e-10 -1.2865814722114368e-09 ] [ 4.7560292553123845e-11 1.3696059442659686e-09 8.48158016471835e-10 ] [ 1.623687444110861e-10 1.344258228383616e-10 -2.0127167559371714e-09 ] [ 1.8821659574738766e-09 -2.886428528204794e-10 1.5364651090921708e-09 ] [ 1.9287386683579394e-10 5.191302190944845e-10 -1.5225212057436863e-10 ] [ 1.1982775077560447e-10 -1.3152301525856238e-09 1.5488329512987745e-09 ] [ -1.8009440943354066e-09 -5.871334842407059e-10 2.8626201836197053e-10 ] [ 2.6323314872466797e-09 1.3230484540598035e-09 -5.414411694097728e-10 ] [ 1.0082311622206387e-09 -3.4958577420828902e-09 1.747381887943104e-10 ] [ -2.5916116877760614e-09 -3.9521195118831554e-10 -8.823406148942649e-10 ] [ -1.9195549919675137e-10 3.648893166807168e-11 -1.151668587680352e-09 ] [ -1.290799522601017e-09 1.6505921552333069e-09 -8.666650790540199e-10 ] [ 1.4271063007921978e-09 -1.4647657826994259e-09 3.242669295486432e-10 ] [ 4.017502096730734e-09 1.4832414426198433e-09 1.1529766046735732e-09 ] [ 2.076159265114623e-09 -6.384375829036531e-10 -7.053853340920916e-10 ] [ -1.3088799255490828e-09 -1.0664350345010612e-09 7.062639677509383e-10 ] [ -1.379539919967915e-09 3.7498527243902593e-10 3.3622108975175617e-10 ] [ -4.5081581124850366e-10 -3.1251701482114985e-09 1.7228253268761024e-09 ] [ -5.952086146272e-13 -4.0965204863626176e-10 -3.3099374819990306e-09 ] [ 4.047929673806995e-10 -1.8964250089636723e-09 1.1293956089509767e-09 ] [ -2.8340948708453203e-09 4.5122725020472515e-09 1.3537434344140764e-09 ] [ 6.560942101355175e-10 1.8787927348164442e-09 9.566442793841204e-10 ] [ -9.7985116686576e-10 3.7020517849086914e-10 1.7450785988330418e-09 ] [ -5.455324876286476e-10 -5.072108261240429e-10 -1.260109508994269e-09 ] ] "source-value" [ [ 0.9979877 -0.4614671 1.4667255 ] [ -0.6294466 -0.5992738 0.3161004 ] [ 0.3442264 2.9713385 0.1983573 ] [ 0.5557566 -0.6599716 -0.2522891 ] [ -1.2375089 -0.2228243 -2.2302826 ] [ 1.4044805 -1.452851 -0.6960568 ] [ 0.584668 1.5692604 -0.5769624 ] [ -0.8664582 -0.4257993 0.8708803 ] [ -0.72946 -0.9780384 1.0491201 ] [ 0.1055489 0.751232 -0.3016791 ] [ 0.5182112 0.3842586 1.3070151 ] [ -0.8752982 -0.3620838 1.435217 ] [ 0.4703596 0.1627694 -1.6330779 ] [ -0.2778633 0.8141701 1.6514887 ] [ -0.7132923 0.7295716 -0.0681391 ] [ 0.1121756 1.2825117 -1.6588241 ] [ 0.449447 -0.4276482 -0.5852559 ] [ -1.4298857 -0.7110636 0.6644696 ] [ 2.0420785 0.0242853 -0.7930642 ] [ 0.7597914 1.0647565 -0.9720639 ] [ -0.4082263 1.2348628 0.650363 ] [ -0.1706031 0.4664429 -0.1460225 ] [ -0.3348707 -0.5840116 0.2968756 ] [ -0.9884394 0.4573008 -0.2941368 ] [ 0.2266176 0.7282493 0.5766553 ] [ 0.4747461 -1.2732606 1.4058585 ] [ 2.0310737 -0.1212576 -0.3062853 ] [ -1.5648977 -1.0792935 -0.2806483 ] [ 0.5618904 -0.5331498 -0.008408 ] [ 0.3139645 -0.0737007 -1.7505279 ] [ -0.8599875 -0.7688179 1.1341278 ] [ -0.4458933 -1.2817427 -0.3975444 ] [ 0.0345372 1.0888372 0.6220308 ] [ 1.7029321 -0.2108649 -0.5327573 ] [ -0.7053391 0.5992854 0.522015 ] [ -1.1049097 -2.2261554 -0.7228216 ] [ -2.7845532 -0.0351505 -0.7024801 ] [ 0.0561961 1.4692377 0.3279199 ] [ 1.0216035 -0.520563 -1.5595427 ] [ 0.8071719 -0.2597521 0.9420695 ] [ -0.2302141 0.4299308 -0.803021 ] [ 0.0296848 0.8548408 0.5293786 ] [ 0.1013426 0.083902 -1.256239 ] [ 1.1747556 -0.1801567 0.9589861 ] [ 0.1203824 0.3240156 -0.0950283 ] [ 0.0747906 -0.8209021 0.9667055 ] [ -1.1240609 -0.3664599 0.1786707 ] [ 1.6429721 0.8257819 -0.337941 ] [ 0.6292884 -2.1819428 0.109063 ] [ -1.6175568 -0.2466719 -0.5507137 ] [ -0.1198092 0.0227746 -0.718815 ] [ -0.8056537 1.0302186 -0.5409298 ] [ 0.8907297 -0.9142349 0.2023915 ] [ 2.5075276 0.9257665 0.7196314 ] [ 1.2958367 -0.3984814 -0.4402669 ] [ -0.8169386 -0.6656164 0.4408153 ] [ -0.8610411 0.2340474 0.2098527 ] [ -0.2813771 -1.9505778 1.075303 ] [ -0.0003715 -0.2556847 -2.0659005 ] [ 0.2526519 -1.1836554 0.7049133 ] [ -1.7689029 2.816339 0.8449402 ] [ 0.4095018 1.1726502 0.5970904 ] [ -0.611575 0.2310639 1.0891924 ] [ -0.3404946 -0.3165761 -0.7864985 ] ] } "instance-id" 1 "unrelaxed-configuration-positions" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ [ 1.8041072e-10 1.4525752000000001e-10 1.7389132000000002e-10 ] [ 3.7755692e-10 1.8618252e-10 4.301788e-11 ] [ 9.716442000000001e-11 3.3492292e-10 5.609447000000001e-11 ] [ 4.8887712e-10 3.0125812e-10 2.1375262e-10 ] [ 2.0887912000000002e-10 2.4729812e-10 3.949492199999999e-10 ] [ 3.8175632000000003e-10 8.93975e-11 4.0475422000000016e-10 ] [ 1.4260132000000002e-10 4.8197452e-10 3.8843002000000006e-10 ] [ 1.9708680000000003e-11 3.1542512e-10 5.271383200000001e-10 ] [ 3.8322832e-10 4.916841200000001e-10 3.1384452e-10 ] [ 5.0722570000000004e-11 6.030915000000001e-11 7.740278200000002e-10 ] [ 3.4619432e-10 2.1655272e-10 5.9610652e-10 ] [ 1.7706442e-10 3.4129932e-10 6.990520200000001e-10 ] [ 4.776700200000002e-10 4.079452200000001e-10 5.3646262e-10 ] [ 5.3060912e-10 4.3723092e-10 7.813006200000001e-10 ] [ 3.2271512e-10 5.2146662e-10 6.8869432e-10 ] [ 3.003482e-11 2.8906862e-10 8.902814200000001e-10 ] [ 4.111803200000001e-10 3.9278842e-10 9.8794332e-10 ] [ 2.8180662e-10 6.399420200000001e-10 1.5210082e-10 ] [ 5.0157792e-10 6.885407200000001e-10 9.178782000000001e-11 ] [ 1.4816102e-10 9.8530152e-10 2.4661042000000005e-10 ] [ 3.5835682000000004e-10 8.7216672e-10 1.7555872e-10 ] [ 4.6544602000000003e-10 1.03208372e-09 1.727738e-11 ] [ 2.3886272e-10 6.5818002e-10 5.1926462e-10 ] [ 1.0191762e-10 1.03174072e-09 4.732830200000001e-10 ] [ 4.6830752e-10 8.565600199999999e-10 3.9085102e-10 ] [ 1.3708222000000002e-10 8.4330822e-10 6.1212602e-10 ] [ 3.2247712000000005e-10 9.7333242e-10 5.359230200000001e-10 ] [ 2.5457862e-10 5.7137672e-10 9.9516072e-10 ] [ 2.455317e-11 5.407142200000001e-10 8.941558199999999e-10 ] [ 4.1192782e-10 7.367382200000001e-10 9.4782892e-10 ] [ 4.270172e-11 8.5484122e-10 9.5131332e-10 ] [ 2.4768632e-10 8.6236392e-10 8.262002199999999e-10 ] [ 1.7300662000000002e-10 1.05697672e-09 9.654505199999998e-10 ] [ 3.9984601999999997e-10 1.0426947200000002e-09 8.5769622e-10 ] [ 6.6273942e-10 1.3565192e-10 2.1015402000000001e-10 ] [ 1.0675867200000001e-09 1.2885102e-10 1.134848e-11 ] [ 7.1824082e-10 5.1748782e-10 2.6562912e-10 ] [ 5.870562200000001e-10 4.605875200000001e-10 7.083980000000001e-11 ] [ 9.1265392e-10 4.104731200000001e-10 1.9863282000000002e-10 ] [ 8.154285199999999e-10 4.328454e-11 4.825086200000001e-10 ] [ 8.538084200000001e-10 2.1092032e-10 3.2154162e-10 ] [ 7.142480200000002e-10 3.6073522e-10 4.4727572000000004e-10 ] [ 9.526752199999999e-10 1.5587131999999999e-10 6.4051242e-10 ] [ 6.541602200000001e-10 2.6696412000000003e-10 6.642310200000001e-10 ] [ 9.0601512e-10 4.6280642e-10 5.5034442e-10 ] [ 8.481541199999999e-10 1.1342382e-10 9.755987200000001e-10 ] [ 8.5773832e-10 2.8571062e-10 8.101469199999999e-10 ] [ 1.05234572e-09 7.600282200000001e-10 9.154392e-11 ] [ 9.497216199999999e-10 5.5870872e-10 1.445513e-11 ] [ 8.306685199999999e-10 7.6056862e-10 1.463730000000001e-12 ] [ 7.5811902e-10 8.8173412e-10 1.9196902000000001e-10 ] [ 6.9919222e-10 1.05001172e-09 3.8018740000000004e-11 ] [ 9.8117512e-10 9.591451200000001e-10 1.9956702e-10 ] [ 9.8841892e-10 5.6316932e-10 3.5438872e-10 ] [ 8.2840312e-10 7.692647200000001e-10 5.3391672e-10 ] [ 6.447367200000001e-10 1.0149357200000002e-09 3.5051112e-10 ] [ 9.606352200000001e-10 9.3675832e-10 4.311788200000002e-10 ] [ 5.799053200000001e-10 6.7370392e-10 7.918083200000001e-10 ] [ 5.900346200000001e-10 7.289022200000001e-10 5.5450152e-10 ] [ 9.7329292e-10 6.412662200000001e-10 6.9110072e-10 ] [ 5.6495372e-10 9.013031199999999e-10 7.2237802e-10 ] [ 7.957818200000002e-10 9.049572200000001e-10 7.205225200000001e-10 ] [ 8.0610062e-10 7.0626052e-10 8.425613199999999e-10 ] [ 9.464767199999999e-10 1.00003172e-09 8.6668892e-10 ] ] "source-value" [ [ 1.8041072 1.4525752 1.7389132 ] [ 3.7755692 1.8618252 0.4301788 ] [ 0.9716442000000001 3.3492292 0.5609447000000001 ] [ 4.8887712 3.0125812 2.1375262 ] [ 2.0887912 2.4729812 3.949492199999999 ] [ 3.8175632 0.893975 4.047542200000001 ] [ 1.4260132 4.8197452 3.8843002 ] [ 0.1970868 3.1542512 5.271383200000001 ] [ 3.8322832 4.9168412 3.1384452 ] [ 0.5072257 0.6030915000000001 7.740278200000001 ] [ 3.4619432 2.1655272 5.9610652 ] [ 1.7706442 3.4129932 6.990520200000001 ] [ 4.776700200000001 4.0794522 5.3646262 ] [ 5.3060912 4.3723092 7.8130062 ] [ 3.2271512 5.2146662 6.8869432 ] [ 0.3003482 2.8906862 8.9028142 ] [ 4.111803200000001 3.9278842 9.8794332 ] [ 2.8180662 6.399420200000001 1.5210082 ] [ 5.0157792 6.8854072 0.9178782000000001 ] [ 1.4816102 9.8530152 2.4661042 ] [ 3.5835682 8.721667199999999 1.7555872 ] [ 4.6544602 10.3208372 0.1727738 ] [ 2.3886272 6.5818002 5.1926462 ] [ 1.0191762 10.3174072 4.7328302 ] [ 4.6830752 8.565600199999999 3.9085102 ] [ 1.3708222 8.4330822 6.1212602 ] [ 3.2247712 9.7333242 5.359230200000001 ] [ 2.5457862 5.7137672 9.9516072 ] [ 0.2455317 5.4071422 8.9415582 ] [ 4.1192782 7.367382200000001 9.478289199999999 ] [ 0.4270172 8.5484122 9.513133199999999 ] [ 2.4768632 8.6236392 8.2620022 ] [ 1.7300662 10.5697672 9.6545052 ] [ 3.9984602 10.4269472 8.576962199999999 ] [ 6.6273942 1.3565192 2.1015402 ] [ 10.6758672 1.2885102 0.1134848 ] [ 7.1824082 5.1748782 2.6562912 ] [ 5.8705622 4.605875200000001 0.7083980000000001 ] [ 9.1265392 4.104731200000001 1.9863282 ] [ 8.154285199999999 0.4328454 4.8250862 ] [ 8.5380842 2.1092032 3.2154162 ] [ 7.142480200000001 3.6073522 4.4727572 ] [ 9.526752199999999 1.5587132 6.4051242 ] [ 6.541602200000001 2.6696412 6.642310200000001 ] [ 9.0601512 4.6280642 5.503444200000001 ] [ 8.481541199999999 1.1342382 9.7559872 ] [ 8.5773832 2.8571062 8.101469199999999 ] [ 10.5234572 7.600282200000001 0.9154392 ] [ 9.497216199999999 5.5870872 0.1445513 ] [ 8.306685199999999 7.6056862 0.01463730000000001 ] [ 7.5811902 8.8173412 1.9196902 ] [ 6.9919222 10.5001172 0.3801874 ] [ 9.8117512 9.5914512 1.9956702 ] [ 9.8841892 5.6316932 3.5438872 ] [ 8.2840312 7.692647200000001 5.3391672 ] [ 6.4473672 10.1493572 3.5051112 ] [ 9.6063522 9.367583199999999 4.311788200000001 ] [ 5.7990532 6.7370392 7.918083200000001 ] [ 5.9003462 7.289022200000001 5.5450152 ] [ 9.7329292 6.412662200000001 6.9110072 ] [ 5.6495372 9.013031199999999 7.2237802 ] [ 7.957818200000001 9.0495722 7.2052252 ] [ 8.0610062 7.0626052 8.425613199999999 ] [ 9.464767199999999 10.0003172 8.6668892 ] ] } "unrelaxed-potential-energy" { "si-unit" "kg m^2 / s^2" "source-unit" "eV" "si-value" -3.722938079772764e-17 "source-value" -232.36752 } }