{ "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" [ 10.7327914 0 0 ] "si-unit" "m" "si-value" [ 1.07327914e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ 0 10.7327914 0 ] "si-unit" "m" "si-value" [ 0.0 1.07327914e-09 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ 0 0 10.7327914 ] "si-unit" "m" "si-value" [ 0.0 0.0 1.07327914e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 1.4851904 1.3673034 1.2350684 ] [ 5.1098584 0.391309 2.0668944 ] [ 2.2074374 3.5443774 1.6548264 ] [ 0.4733257 4.7047024 0.6012469 ] [ 3.4976044 5.376051400000001 2.2650654 ] [ 3.7378754 4.4575084 0.1093202 ] [ 1.9374964 0.7524193 3.4520224 ] [ 4.0689434 1.7690964 3.7096284 ] [ 1.7487804 4.3016584 4.7111444 ] [ 5.045244400000001 3.8312714 3.0870004 ] [ 4.4971084 1.4735354 6.0859554 ] [ 0.1838645 4.2454964 6.6218564 ] [ 5.0690624 4.7909894 7.3972864 ] [ 3.3635774 3.5702614 6.2418914 ] [ 1.8469694 1.0887284 8.4602704 ] [ 0.2425154 1.6757774 10.0220614 ] [ 2.9573704 0.5943366 10.4235314 ] [ 1.9076524 3.4537014 8.042707400000001 ] [ 1.9039444 5.308970400000001 9.5873674 ] [ 0.9960664 6.7121524 1.6033934 ] [ 2.6646384 9.2120044 0.5704916 ] [ 4.9621844 9.0456654 0.9388683999999999 ] [ 1.0963134 7.539913400000001 3.7679034 ] [ 2.5374774 6.4301314 5.1815474 ] [ 2.6015304 9.2314534 3.0463754 ] [ 4.0203924 9.2940614 4.972350400000001 ] [ 4.8000794 8.088298400000001 3.0884344 ] [ 0.8644005 6.5580284 6.798599400000001 ] [ 5.2754914 7.7810034 6.285929400000001 ] [ 2.2806214 8.3727544 7.2865574 ] [ 0.6325666 9.9704814 7.543174400000001 ] [ 2.0629604 7.7291324 9.5089434 ] [ 5.128071400000001 7.973440400000001 8.6664704 ] [ 5.6260984 1.6204474 0.1710171 ] [ 9.149013400000001 1.1575224 2.0485174 ] [ 9.6699114 -0.13302536 0.03002894 ] [ 5.907448400000001 3.7889764 0.9074671 ] [ 8.2324964 3.8137954 1.2738644 ] [ 7.190857400000001 0.3023226 3.0506494 ] [ 6.529689400000001 0.517415 5.2922754 ] [ 10.3826614 0.7052706 4.023844400000001 ] [ 6.865763400000001 3.8785584 4.6256524 ] [ 10.4352114 3.1084124 4.4689044 ] [ 8.7774664 4.4877424 3.4414544 ] [ 7.8272724 2.2741524 6.081146400000001 ] [ 6.0464754 2.6299584 7.6209784 ] [ 7.543345400000001 0.633082 9.9872114 ] [ 8.2548904 2.3037004 8.4341974 ] [ 9.4353324 4.3747334 8.6132984 ] [ 9.5708454 7.512324400000001 1.4182624 ] [ 10.2525514 9.779482400000001 2.1908034 ] [ 8.5682214 6.8451994 3.4184494 ] [ 10.0187414 7.2880854 5.2264964 ] [ 7.0817454 8.702444400000001 3.2967874 ] [ 7.995483399999999 5.9919744 7.720570400000001 ] [ 6.5289694 5.820305400000001 5.891803400000001 ] [ 7.1516054 9.021255400000001 5.5859474 ] [ 9.4468914 9.3166394 6.2028964 ] [ 6.188018400000001 5.9252944 9.2222104 ] [ 6.706146400000001 7.9367134 10.4783414 ] [ 8.837541400000001 8.1484384 8.1346154 ] [ 9.1020144 5.5530314 10.7186614 ] [ 6.972731400000001 9.4575314 8.7105534 ] [ 10.6697814 8.8067644 9.4536314 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 1.4851904e-10 1.3673034e-10 1.2350684e-10 ] [ 5.109858400000001e-10 3.91309e-11 2.0668944e-10 ] [ 2.2074374e-10 3.5443774000000003e-10 1.6548264e-10 ] [ 4.7332570000000003e-11 4.704702400000001e-10 6.012469e-11 ] [ 3.4976044000000004e-10 5.3760514e-10 2.2650654000000002e-10 ] [ 3.7378754e-10 4.4575084e-10 1.0932020000000001e-11 ] [ 1.9374964e-10 7.524193e-11 3.4520224e-10 ] [ 4.0689434000000003e-10 1.7690964e-10 3.7096284e-10 ] [ 1.7487804e-10 4.3016584e-10 4.711144400000001e-10 ] [ 5.045244400000002e-10 3.8312714e-10 3.0870004e-10 ] [ 4.4971084e-10 1.4735354000000001e-10 6.085955399999999e-10 ] [ 1.838645e-11 4.2454964000000005e-10 6.621856400000001e-10 ] [ 5.069062400000001e-10 4.7909894e-10 7.3972864e-10 ] [ 3.3635774000000003e-10 3.5702614000000003e-10 6.2418914e-10 ] [ 1.8469694e-10 1.0887283999999999e-10 8.460270400000001e-10 ] [ 2.425154e-11 1.6757774000000002e-10 1.00220614e-09 ] [ 2.9573704e-10 5.943366e-11 1.04235314e-09 ] [ 1.9076524e-10 3.4537014e-10 8.042707400000001e-10 ] [ 1.9039444e-10 5.3089704e-10 9.5873674e-10 ] [ 9.960664e-11 6.7121524e-10 1.6033934000000002e-10 ] [ 2.6646383999999997e-10 9.2120044e-10 5.704916e-11 ] [ 4.9621844e-10 9.045665400000001e-10 9.388684e-11 ] [ 1.0963134000000001e-10 7.539913400000002e-10 3.7679034e-10 ] [ 2.5374774000000004e-10 6.4301314e-10 5.1815474e-10 ] [ 2.6015304e-10 9.2314534e-10 3.0463754e-10 ] [ 4.0203924000000007e-10 9.294061400000001e-10 4.972350400000001e-10 ] [ 4.800079400000001e-10 8.088298400000001e-10 3.0884344e-10 ] [ 8.644005e-11 6.558028400000001e-10 6.798599400000002e-10 ] [ 5.2754914e-10 7.781003400000001e-10 6.285929400000002e-10 ] [ 2.2806213999999998e-10 8.3727544e-10 7.286557400000001e-10 ] [ 6.325666e-11 9.970481400000002e-10 7.543174400000001e-10 ] [ 2.0629604000000002e-10 7.7291324e-10 9.5089434e-10 ] [ 5.128071400000002e-10 7.973440400000002e-10 8.6664704e-10 ] [ 5.6260984e-10 1.6204474e-10 1.7101710000000003e-11 ] [ 9.149013400000002e-10 1.1575224e-10 2.0485174000000002e-10 ] [ 9.6699114e-10 -1.3302536000000002e-11 3.0028940000000002e-12 ] [ 5.907448400000001e-10 3.7889764000000004e-10 9.074671e-11 ] [ 8.232496400000001e-10 3.8137954e-10 1.2738644e-10 ] [ 7.190857400000002e-10 3.023226e-11 3.0506494e-10 ] [ 6.529689400000002e-10 5.17415e-11 5.2922754e-10 ] [ 1.03826614e-09 7.052706e-11 4.023844400000001e-10 ] [ 6.865763400000002e-10 3.8785584e-10 4.6256524000000003e-10 ] [ 1.04352114e-09 3.1084124000000003e-10 4.4689044000000004e-10 ] [ 8.7774664e-10 4.4877424e-10 3.4414544e-10 ] [ 7.827272400000001e-10 2.2741524000000002e-10 6.081146400000001e-10 ] [ 6.046475400000001e-10 2.6299584e-10 7.620978400000001e-10 ] [ 7.543345400000001e-10 6.330820000000001e-11 9.9872114e-10 ] [ 8.254890400000001e-10 2.3037004e-10 8.4341974e-10 ] [ 9.435332400000001e-10 4.3747334000000003e-10 8.6132984e-10 ] [ 9.5708454e-10 7.512324400000001e-10 1.4182624e-10 ] [ 1.02525514e-09 9.779482400000001e-10 2.1908034000000002e-10 ] [ 8.568221400000001e-10 6.845199400000001e-10 3.4184494e-10 ] [ 1.00187414e-09 7.2880854e-10 5.2264964e-10 ] [ 7.0817454e-10 8.702444400000001e-10 3.2967874e-10 ] [ 7.995483399999998e-10 5.9919744e-10 7.720570400000001e-10 ] [ 6.5289694e-10 5.820305400000001e-10 5.891803400000001e-10 ] [ 7.151605400000001e-10 9.021255400000002e-10 5.585947400000001e-10 ] [ 9.4468914e-10 9.3166394e-10 6.202896400000001e-10 ] [ 6.188018400000001e-10 5.9252944e-10 9.2222104e-10 ] [ 6.706146400000001e-10 7.936713400000001e-10 1.04783414e-09 ] [ 8.837541400000001e-10 8.1484384e-10 8.134615399999999e-10 ] [ 9.1020144e-10 5.553031400000001e-10 1.0718661400000001e-09 ] [ 6.972731400000001e-10 9.4575314e-10 8.7105534e-10 ] [ 1.06697814e-09 8.806764400000001e-10 9.4536314e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ 0.3664136 0.5206882 0.2508986 ] [ 1.2819329 1.2834818 -0.0733587 ] [ -1.4004791 -0.3979591 0.8646778 ] [ -0.3426298 -0.4979046 -0.4334085 ] [ -0.0474438 1.7347588 1.4556557 ] [ 0.8737599 0.3171532 -1.3120135 ] [ 0.3357386 -0.3369651 -0.3948102 ] [ 0.0947883 -0.4054879 0.3416703 ] [ 1.1194038 -0.4822678 -1.3874925 ] [ 0.6017226 -0.8801097 0.9544464 ] [ -0.1660919 -1.2760297 -0.6489549 ] [ 0.1650298 0.4304527 0.9270903 ] [ -0.190988 -0.4575886 -0.2455985 ] [ -0.0321112 0.1380267 0.2631544 ] [ -0.3709012 0.3851762 0.0536935 ] [ -1.3496008 0.7329311 -0.1627232 ] [ 1.8431887 0.0717104 -0.1564044 ] [ -0.4911943 0.5221773 -0.8863421 ] [ 0.3735237 -0.4771691 -0.5865038 ] [ 0.5479538 0.6823829 0.3158102 ] [ 0.5168011 -0.6502208 0.1929625 ] [ 0.1908223 -0.3481803 0.3765845 ] [ 0.6659886 0.201364 -0.7008583 ] [ 0.6190295 0.3824617 -0.2529829 ] [ -1.3763063 -0.1579507 0.6613462 ] [ -0.4220897 0.776165 0.957396 ] [ -0.5651191 -1.4649682 -0.8904226 ] [ -0.5979592 -0.736247 -0.0233432 ] [ 0.0441546 -0.2502947 0.4905122 ] [ 1.6420584 -0.0917793 -0.762952 ] [ 0.5678391 0.6767693 -0.3212519 ] [ 0.6901006 -0.4916413 0.7488028 ] [ -1.6782993 0.0475378 -0.2575001 ] [ -1.2809252 -0.4904692 -0.0077071 ] [ -1.0484322 0.5544015 -0.1427739 ] [ 0.0575273 0.3068759 0.075005 ] [ 0.2850984 -0.0572669 -0.8890009 ] [ 0.3552071 -0.7803895 0.4860173 ] [ -0.4555168 0.214281 -0.4063959 ] [ 0.1406867 0.6150578 -0.2150793 ] [ 0.042728 -0.2019596 1.4587412 ] [ 0.3146042 1.1334601 -0.0811629 ] [ -0.7958214 0.4802472 0.4521457 ] [ -0.9074687 -0.368702 -0.0856687 ] [ 0.1843498 -0.416007 -0.6200788 ] [ -0.0417041 0.1159167 0.7535225 ] [ 0.3679542 -0.0693703 -1.0141106 ] [ 0.1256375 0.3109399 0.147113 ] [ 0.1066509 -0.4889038 -0.3689659 ] [ -0.8635822 0.5553242 -0.377651 ] [ -0.2180331 -0.2460348 -0.6291857 ] [ 0.8493938 0.1761528 0.1802463 ] [ -0.1632387 0.6089721 -0.2362075 ] [ -0.0198054 -1.3057852 -0.1413542 ] [ 0.9144491 0.3178532 0.1321733 ] [ 0.0903792 -0.2617448 -0.012398 ] [ 0.0904334 0.701971 0.5869092 ] [ 0.3217133 0.4346371 -0.7737779 ] [ -0.49998 -0.9927928 1.4921497 ] [ 0.1945152 -0.0320866 0.1771185 ] [ -0.444451 0.0104754 0.3729012 ] [ -0.3092181 -0.5714808 0.0901257 ] [ 0.4740852 0.0496548 -0.1267156 ] [ -1.3762724 0.1962993 0.366285 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ 5.870593034631629e-10 8.342344607664347e-10 4.019838711114509e-10 ] [ 2.0538829218143443e-09 2.0563645331823014e-09 -1.1753359407228096e-10 ] [ -2.2438148719390254e-09 -6.376007660546093e-10 1.3853665556847784e-09 ] [ -5.489534551493799e-10 -7.977311095087757e-10 -6.943969659559968e-10 ] [ -7.601334716191104e-11 2.779389992087063e-09 2.3322175304742586e-09 ] [ 1.3999176839725461e-09 5.081354422519066e-10 -2.102077355873981e-09 ] [ 5.379125356201229e-10 -5.398776052455342e-10 -6.325556720933722e-10 ] [ 1.5186759818537667e-10 -6.496632333972884e-10 5.474161666817222e-10 ] [ 1.793482597594679e-09 -7.726781941246503e-10 -2.2230080450353442e-09 ] [ 9.6406588192699e-10 -1.4100911850793018e-09 1.5291917078867253e-09 ] [ -2.6610855908425153e-10 -2.044424952786438e-09 -1.039740368733602e-09 ] [ 2.6440688729529985e-10 6.896612523002362e-10 1.4853624040304583e-09 ] [ -3.059965084533504e-10 -7.33137756864603e-10 -3.934921748035488e-10 ] [ -5.144781390583296e-11 2.2114315178617537e-10 4.2161982734065156e-10 ] [ -5.94249231266665e-10 6.17120302528585e-10 8.60264703889248e-11 ] [ -2.1622988491729765e-09 1.174285073077227e-09 -2.607113067017626e-10 ] [ 2.9531138428627452e-09 1.1489272634821631e-10 -2.505874730702515e-10 ] [ -7.869800237302214e-10 8.366202619724678e-10 -1.4200765906507757e-09 ] [ 5.98450939454713e-10 -7.645091761881774e-10 -9.396826763703591e-10 ] [ 8.779187676385192e-10 1.0932979288137043e-09 5.059837190501722e-10 ] [ 8.28006640023723e-10 -1.0417685641178728e-09 3.0916000619112004e-10 ] [ 3.057310277872839e-10 -5.578463364831303e-10 6.033548816556576e-10 ] [ 1.067031364639323e-09 3.2262069307077117e-10 -1.1228987827536328e-09 ] [ 9.917945924855137e-10 6.127711940914234e-10 -4.0532328784218437e-10 ] [ -2.205085776919751e-09 -2.5306491877899456e-10 1.059593419894921e-09 ] [ -6.762622492204858e-10 1.243553416883232e-09 1.5339174880474369e-09 ] [ -9.054206099875373e-10 -2.3471378002554585e-09 -1.42661427235195e-09 ] [ -9.580362504322715e-10 -1.1795977305341376e-09 -3.739992929465856e-11 ] [ 7.074346782077569e-11 -4.0101631665014974e-10 7.858871790571738e-10 ] [ 2.6308675784682547e-09 -1.4704664873338945e-10 -1.2223838571926016e-09 ] [ 9.097785303961134e-10 1.0843039501351815e-09 -5.147022835675795e-10 ] [ 1.1056630473200525e-09 -7.876961966797191e-10 1.1997143397495782e-09 ] [ -2.6889319011650056e-09 7.616395176426624e-11 -4.125606400736621e-10 ] [ -2.052268408433564e-09 -7.858182854624794e-10 -1.234813543416768e-11 ] [ -1.6797735593339097e-09 8.882491218364512e-10 -2.2874900464043715e-10 ] [ 9.216889511774785e-11 4.916693924669587e-10 1.20171257443104e-10 ] [ 4.567779911074867e-10 -9.175168832569153e-11 -1.4243364578501588e-09 ] [ 5.691045111621677e-10 -1.2503218120178015e-09 7.786855553643398e-10 ] [ -7.298183673416294e-10 3.433160084816448e-10 -6.511180097689747e-10 ] [ 2.2540494159750336e-10 9.854312276006823e-10 -3.4459502607802944e-10 ] [ 6.84578026535424e-11 -3.2357494946611967e-10 2.337161046437737e-09 ] [ 5.040514940454874e-10 1.81600327282963e-09 -1.3003730085632833e-10 ] [ -1.2750464414123252e-09 7.694408360446618e-10 7.244172697352505e-10 ] [ -1.453925135247769e-09 -5.907257244422016e-10 -1.3725638827432898e-10 ] [ 2.9536093960915587e-10 -6.665166894891457e-10 -9.93475756413719e-10 ] [ -6.681733401150529e-11 1.8571902670028736e-10 1.2072761327467681e-09 ] [ 5.895276167651674e-10 -1.1114347283788224e-10 -1.6247842942254606e-09 ] [ 2.0129346519576003e-10 4.9818063825389e-10 2.357010092157504e-10 ] [ 1.7087357856727874e-10 -7.833102381802791e-10 -5.911485388524308e-10 ] [ -1.3836112109790298e-09 8.897274502044634e-10 -6.050636030217408e-10 ] [ -3.4932753538054853e-10 -3.9419120446320383e-10 -1.0080666186816826e-09 ] [ 1.3608788882124712e-09 2.8222789784845827e-10 2.8878640784570304e-10 ] [ -2.6153722874978493e-10 9.756808613394798e-10 -3.78446134157616e-10 ] [ -3.173174884559232e-11 -2.0920985192266526e-09 -2.2647439449188738e-10 ] [ 1.4651089689316014e-09 5.092569658864666e-10 2.1176497115398464e-10 ] [ 1.4480344124660738e-10 -4.1936139917597184e-10 -1.98637857446784e-11 ] [ 1.4489027921945473e-10 1.124681524679597e-09 9.403321987724314e-10 ] [ 5.154415278604166e-10 6.963654001523117e-10 -1.2397288610717203e-09 ] [ -8.01056266867584e-10 -1.5906294134585703e-09 2.3906873640737338e-09 ] [ 3.116477058302362e-10 -5.140840036096128e-11 2.8377511981116485e-10 ] [ -7.120890012911808e-10 1.678344097352832e-11 5.97453584508265e-10 ] [ -4.954220105481965e-10 -9.156131769960807e-10 1.4439728947323457e-10 ] [ 7.595682237072921e-10 7.955575967049984e-11 -2.030207718106445e-10 ] [ -2.205031463132306e-09 3.1450614913940547e-10 5.868532635497281e-10 ] ] } "unrelaxed-potential-energy" { "source-value" -254.22736 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.073171325597051e-17 } }