{ "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" [ 10.5393 0 0 ] "si-unit" "m" "si-value" [ 1.05393e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.43887 9.05087 0 ] "si-unit" "m" "si-value" [ -5.438869999999999e-10 9.05087e-10 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ -0.143218 -0.114794 10.5272 ] "si-unit" "m" "si-value" [ -1.43218e-11 -1.14794e-11 1.05272e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 0.0494125 -0.132091 -0.111737 ] [ -0.184353 0.00430984 2.18102 ] [ -0.11482 0.380294 5.25782 ] [ -0.244788 0.0140152 7.75205 ] [ -1.34009 2.25547 0.00920874 ] [ -1.26592 1.82964 2.63403 ] [ -1.6022 2.11686 4.86106 ] [ -1.66796 2.19179 8.11251 ] [ -2.4686 4.65495 -0.00398125 ] [ -2.76237 4.7379 2.14805 ] [ -2.48563 4.61278 5.50478 ] [ -2.70397 4.5148 8.08626 ] [ -3.98412 6.86221 -0.0428531 ] [ -3.96331 6.85194 2.77309 ] [ -4.2696 6.9471 5.55519 ] [ -4.05263 6.79882 8.03872 ] [ 2.63278 -0.0182738 -0.0925887 ] [ 2.86231 -0.232189 2.37567 ] [ 2.47369 0.049804 5.46796 ] [ 2.47607 0.0805706 8.10722 ] [ 1.18343 2.27877 -0.357607 ] [ 0.95415 1.97479 2.63913 ] [ 0.838658 2.26204 5.11571 ] [ 1.16339 2.2787 7.75781 ] [ 0.00806354 4.51638 -0.0238729 ] [ 0.140016 4.43403 2.84088 ] [ 0.0408012 4.36729 5.18892 ] [ -0.252097 4.53274 7.85505 ] [ -1.3368 6.84839 0.00618535 ] [ -1.36517 6.60697 2.65842 ] [ -1.62439 6.56981 5.42544 ] [ -1.42765 6.93185 7.96007 ] [ 5.27133 -0.0417942 0.548974 ] [ 5.19823 -0.120697 2.85717 ] [ 5.16191 0.00847631 5.30183 ] [ 5.13479 -0.0212469 8.31225 ] [ 3.69224 2.55131 0.051838 ] [ 4.03576 2.12846 2.49134 ] [ 3.86904 2.26035 5.23367 ] [ 3.71411 2.63676 8.09455 ] [ 2.55809 4.50055 0.36649 ] [ 2.65311 4.49618 2.73582 ] [ 2.66157 4.48586 5.40926 ] [ 2.52374 4.61279 7.85315 ] [ 1.03181 6.80245 -0.224966 ] [ 1.09542 6.79948 2.63897 ] [ 1.26768 6.90023 5.34121 ] [ 1.19814 6.81094 7.63642 ] [ 7.89469 -0.0278934 0.337221 ] [ 7.90211 0.0217282 2.65444 ] [ 7.96695 0.205962 5.37915 ] [ 7.72314 -2.68416e-05 7.90902 ] [ 6.65304 2.20705 0.62969 ] [ 6.29274 2.1576 3.08819 ] [ 6.49406 2.29964 5.35531 ] [ 6.70652 2.22379 8.00048 ] [ 5.25236 4.63023 0.1322 ] [ 5.22305 4.62625 2.83966 ] [ 5.1632 4.60289 5.34535 ] [ 5.21651 4.83651 7.70287 ] [ 3.80398 6.65708 0.438012 ] [ 3.65432 7.1927 2.95946 ] [ 3.66801 6.95499 5.4583 ] [ 3.73246 6.78356 8.0622 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 4.94125e-12 -1.32091e-11 -1.11737e-11 ] [ -1.84353e-11 4.30984e-13 2.1810200000000002e-10 ] [ -1.1482000000000001e-11 3.8029400000000006e-11 5.25782e-10 ] [ -2.44788e-11 1.40152e-12 7.75205e-10 ] [ -1.34009e-10 2.2554699999999999e-10 9.20874e-13 ] [ -1.26592e-10 1.82964e-10 2.63403e-10 ] [ -1.6022000000000002e-10 2.11686e-10 4.861060000000001e-10 ] [ -1.6679600000000003e-10 2.1917900000000003e-10 8.112510000000001e-10 ] [ -2.4686e-10 4.6549500000000006e-10 -3.9812500000000003e-13 ] [ -2.7623700000000005e-10 4.7379e-10 2.1480500000000001e-10 ] [ -2.48563e-10 4.61278e-10 5.50478e-10 ] [ -2.70397e-10 4.5148000000000003e-10 8.08626e-10 ] [ -3.98412e-10 6.86221e-10 -4.28531e-12 ] [ -3.96331e-10 6.85194e-10 2.77309e-10 ] [ -4.2696e-10 6.9471e-10 5.55519e-10 ] [ -4.05263e-10 6.79882e-10 8.03872e-10 ] [ 2.63278e-10 -1.8273800000000002e-12 -9.25887e-12 ] [ 2.86231e-10 -2.32189e-11 2.37567e-10 ] [ 2.47369e-10 4.9804e-12 5.46796e-10 ] [ 2.47607e-10 8.057060000000002e-12 8.10722e-10 ] [ 1.18343e-10 2.2787700000000002e-10 -3.5760700000000005e-11 ] [ 9.541500000000001e-11 1.9747900000000002e-10 2.6391300000000005e-10 ] [ 8.386580000000001e-11 2.26204e-10 5.11571e-10 ] [ 1.16339e-10 2.2787000000000004e-10 7.75781e-10 ] [ 8.06354e-13 4.51638e-10 -2.38729e-12 ] [ 1.4001600000000001e-11 4.43403e-10 2.84088e-10 ] [ 4.08012e-12 4.36729e-10 5.188920000000001e-10 ] [ -2.5209700000000004e-11 4.5327400000000006e-10 7.855050000000001e-10 ] [ -1.3368e-10 6.848390000000001e-10 6.18535e-13 ] [ -1.36517e-10 6.60697e-10 2.65842e-10 ] [ -1.62439e-10 6.56981e-10 5.42544e-10 ] [ -1.4276500000000002e-10 6.93185e-10 7.96007e-10 ] [ 5.27133e-10 -4.17942e-12 5.48974e-11 ] [ 5.19823e-10 -1.20697e-11 2.85717e-10 ] [ 5.16191e-10 8.476310000000001e-13 5.30183e-10 ] [ 5.13479e-10 -2.12469e-12 8.312250000000001e-10 ] [ 3.6922400000000003e-10 2.55131e-10 5.1838000000000006e-12 ] [ 4.03576e-10 2.12846e-10 2.4913400000000003e-10 ] [ 3.86904e-10 2.2603499999999999e-10 5.23367e-10 ] [ 3.7141099999999997e-10 2.6367600000000003e-10 8.09455e-10 ] [ 2.55809e-10 4.5005499999999995e-10 3.6649e-11 ] [ 2.65311e-10 4.49618e-10 2.73582e-10 ] [ 2.66157e-10 4.4858599999999996e-10 5.40926e-10 ] [ 2.52374e-10 4.612790000000001e-10 7.853150000000001e-10 ] [ 1.03181e-10 6.802450000000001e-10 -2.2496600000000002e-11 ] [ 1.0954200000000001e-10 6.79948e-10 2.63897e-10 ] [ 1.26768e-10 6.90023e-10 5.34121e-10 ] [ 1.19814e-10 6.810940000000001e-10 7.636420000000001e-10 ] [ 7.89469e-10 -2.78934e-12 3.37221e-11 ] [ 7.902110000000001e-10 2.17282e-12 2.65444e-10 ] [ 7.96695e-10 2.0596200000000002e-11 5.37915e-10 ] [ 7.72314e-10 -2.6841600000000002e-15 7.90902e-10 ] [ 6.65304e-10 2.2070500000000001e-10 6.2969e-11 ] [ 6.292740000000001e-10 2.1576e-10 3.08819e-10 ] [ 6.49406e-10 2.29964e-10 5.35531e-10 ] [ 6.706520000000001e-10 2.2237900000000003e-10 8.00048e-10 ] [ 5.25236e-10 4.6302300000000005e-10 1.3220000000000002e-11 ] [ 5.22305e-10 4.62625e-10 2.83966e-10 ] [ 5.1632e-10 4.6028900000000006e-10 5.34535e-10 ] [ 5.216510000000001e-10 4.83651e-10 7.70287e-10 ] [ 3.8039800000000003e-10 6.65708e-10 4.38012e-11 ] [ 3.65432e-10 7.1927e-10 2.95946e-10 ] [ 3.66801e-10 6.95499e-10 5.458300000000001e-10 ] [ 3.7324600000000005e-10 6.78356e-10 8.062200000000001e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ -1.1890916 1.8610063 -3.4198679 ] [ 7.084791 -9.4640935 1.0189339 ] [ -2.175891 -14.521122 3.529912 ] [ 2.9525192 1.0549149 2.7529458 ] [ -1.2276705 0.4984727 0.8512937 ] [ -9.4452089 12.8889401 -2.9244186 ] [ 0.6821813 10.3847175 0.7311194 ] [ 10.3416688 0.6659214 1.6123038 ] [ -2.0751989 -2.5639907 -7.8009031 ] [ -0.2800129 -2.6708364 11.0313943 ] [ -6.1600486 -6.6071088 0.3948987 ] [ -2.8751993 1.3813787 -0.7577132 ] [ -0.4213897 -1.3256098 0.9029729 ] [ -2.9024788 -0.406327 0.8227819 ] [ 0.7892299 -0.5582793 -3.1586885 ] [ 0.791922 2.3307142 -0.033161 ] [ 1.2045609 2.0592564 3.0132537 ] [ -3.8469126 3.127675 0.5392255 ] [ 0.6440421 1.2674139 0.8104138 ] [ 0.8259705 -0.4530833 -4.0257779 ] [ -0.0703196 -0.4783687 3.9473339 ] [ 11.6221605 5.0018868 -1.6855713 ] [ 11.2511177 4.2891292 2.3733662 ] [ -0.6426277 0.655096 -3.2140567 ] [ 0.6224505 -0.3690298 0.3334571 ] [ -1.9574488 -0.1659209 -4.1951749 ] [ -1.0810279 4.1605204 2.6810495 ] [ 4.8541514 -0.017422299999999998 1.4613832 ] [ -3.2881165 0.8609035 -0.7938261 ] [ -0.7644932 -0.1004109 1.1359908 ] [ 3.8360528 7.7392408 -1.55906 ] [ -2.9364665 -4.0142018 -1.5691641 ] [ 0.2173192 2.1042433 -7.9706726 ] [ 2.5949028 0.4044362 4.5183135 ] [ -0.4571453 -1.868553 3.5018056 ] [ 1.804896 5.3390621 -0.1527624 ] [ 2.3715499 -4.2072673 -0.9896941 ] [ -6.9450263 1.7528122 0.9795405 ] [ -2.1724523 -0.0194134 0.6594492 ] [ 4.4475 -4.2663337 0.2019605 ] [ -2.7303623 2.8477528 -2.2057123 ] [ 0.2354112 -0.6668901 2.8502093 ] [ -1.6776165 0.5318978 -1.6096723 ] [ -3.0791651 2.0172282 2.1929147 ] [ 6.9828682 -0.0671339 0.1248618 ] [ 3.4774812 -1.5821575 -0.067797 ] [ -4.1571436 -0.9029426 -3.1493361 ] [ -2.4676539 -0.9238355 4.5262657 ] [ -1.3192945 -1.94904 -7.3216901 ] [ -6.0919086 -1.8171877 4.3691318 ] [ -5.4822048 -6.4529529 1.2533367 ] [ 0.1927054 -2.1050602 0.4470542 ] [ -1.0785334 1.9628256 -4.4292053 ] [ 4.9429574 1.8551781 -4.9291122 ] [ 0.2087051 1.5899701 5.7694451 ] [ -11.6214836 1.3980104 -1.0406011 ] [ 0.5405582 -1.8456289 -1.7632421 ] [ 0.5204943 -0.056978 -1.4972755 ] [ 1.5157351 -0.1336042 -1.452457 ] [ -1.2965888 -4.8136708 2.8801861 ] [ -1.0664994 1.5847382 -1.3301384 ] [ 3.6672734 -6.8715884 1.0224984 ] [ 4.0256937 -0.5508301 -1.1771027 ] [ -0.2661879 1.2015307 0.9828512 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ -1.9051347615096655e-09 2.981660785021511e-09 -5.479232395604392e-09 ] [ 1.1351086503454253e-08 -1.5163149342765245e-08 1.632512072720565e-09 ] [ -3.486161689609133e-09 -2.326540217618454e-08 5.6555424798813695e-09 ] [ 4.7304572347031195e-09 1.69015998971357e-09 4.410705399089553e-09 ] [ -1.9669449731458467e-09 7.986413060470522e-10 1.363922863574329e-09 ] [ -1.5132892878152087e-08 2.0650358495111614e-08 -4.6854351103526675e-09 ] [ 1.092974930006951e-09 1.6638151592112626e-08 1.1713824096933235e-09 ] [ 1.6569179971416793e-08 1.0669236983704052e-09 2.583195453986999e-09 ] [ -3.3248351610898777e-09 -4.107965955488627e-09 -1.2498424567946245e-08 ] [ -4.4863012190240834e-10 -4.279151638061637e-09 1.7674242042286384e-08 ] [ -9.86948584991177e-09 -1.0585755250441943e-08 6.32697464724313e-10 ] [ -4.606577098600525e-09 2.213212657611097e-09 -1.2139903743115545e-09 ] [ -6.751407255859258e-10 -2.1238610298633642e-09 1.4467220695959763e-09 ] [ -4.6502836757276395e-09 -6.510076197998016e-10 1.3182419241974036e-09 ] [ 1.264485694216322e-09 -8.944620423365895e-10 -5.060776867089821e-09 ] [ 1.2687989138971776e-09 3.734215801006575e-09 -5.3129778922348805e-11 ] [ 1.9299193123098066e-09 3.2992924603127734e-09 4.827764630679097e-09 ] [ -6.1634334299809424e-09 5.0110877624606405e-09 8.639344894391904e-10 ] [ 1.0318691954309356e-09 2.030620919456949e-09 1.298426043533687e-09 ] [ 1.3233506245704864e-09 -7.259194705349127e-10 -6.45000723191332e-09 ] [ -1.1266441910400767e-10 -7.664311472624889e-10 6.3243260890712854e-09 ] [ 1.862075383628524e-08 8.013906090848126e-09 -2.700582929551463e-09 ] [ 1.802627773680907e-08 6.871942527830607e-09 3.802551838236937e-09 ] [ -1.0296030768184763e-09 1.049579495579597e-09 -5.149486502665599e-09 ] [ 9.972756387052705e-10 -5.912509179384999e-10 5.342571696597677e-10 ] [ -3.1361787037730154e-09 -2.6583458688209475e-10 -6.721411144946978e-09 ] [ -1.7319976278125205e-09 6.665888515241465e-09 4.2955148281075295e-09 ] [ 7.77720788690359e-09 -2.7913601740563837e-11 2.3413939970698905e-09 ] [ -5.268143382766723e-09 1.379319460464893e-09 -1.2718496184008428e-09 ] [ -1.2248531318005785e-09 -1.6087599645348673e-10 1.8200579012038888e-09 ] [ 6.146034112314379e-09 1.2399630672501489e-08 -2.497889482424448e-09 ] [ -4.704737974062403e-09 -6.431460275133278e-09 -2.5140780352186736e-09 ] [ 3.4818374149095934e-10 3.3713694197350404e-09 -1.277042529177115e-08 ] [ 4.157492599408458e-09 6.479782242451931e-10 7.23913625514502e-09 ] [ -7.324275119686023e-10 -2.9937519313257026e-09 5.610511062906517e-09 ] [ 2.891762174175437e-09 8.554120473619351e-09 -2.4475234581729793e-10 ] [ 3.799641804840578e-09 -6.74078530551634e-09 -1.5856647487636975e-09 ] [ -1.1127158768701129e-08 2.8083147274930136e-09 1.5693968882267425e-09 ] [ -3.4806522848631878e-09 -3.110369561023872e-11 1.0565540908452633e-09 ] [ 7.125680521008e-09 -6.8354201106711605e-09 3.2357639142507837e-10 ] [ -4.374522643373716e-09 4.5626029579777385e-09 -3.5339406792709962e-09 ] [ 3.7717032091447296e-10 -1.0684757268629742e-09 4.566538704846734e-09 ] [ -2.6878379349683232e-09 8.521942198149542e-10 -2.578979326209364e-09 ] [ -4.933366334803295e-09 3.2319558608584665e-09 3.5134366637486463e-09 ] [ 1.118778817616778e-08 -1.0756036504312511e-10 2.0005065679100543e-10 ] [ 5.5715390779115294e-09 -2.5348957569233763e-09 -1.086227683603776e-10 ] [ -6.660478285228348e-09 -1.4466735236443662e-09 -5.045792670461452e-09 ] [ -3.953617386805941e-09 -1.4801476395650785e-09 7.251877084068946e-09 ] [ -2.1137428038500256e-09 -3.1227063210040323e-09 -1.1730640702962814e-08 ] [ -9.76031353497046e-09 -2.9114556485453244e-09 7.000120823153821e-09 ] [ -8.78346036099754e-09 -1.033877027150356e-08 2.0080667587306232e-09 ] [ 3.0874808658191235e-10 -3.3726782378165724e-09 7.162597874704474e-10 ] [ -1.7280009982319347e-09 3.1447932870277327e-09 -7.0963691803834495e-09 ] [ 7.919490783890354e-09 2.9723229792401647e-09 -7.897308328140053e-09 ] [ 3.343824318617261e-10 2.547412921991038e-09 9.24367005420912e-09 ] [ -1.8619669322930617e-08 2.2398595785152562e-09 -1.6672267539987628e-09 ] [ 8.660697102217306e-10 -2.957023474252821e-09 -2.825025269430296e-09 ] [ 8.339237987196614e-10 -9.12888194999424e-11 -2.3988998009966306e-09 ] [ 2.42847534054595e-09 -2.1405752568068739e-10 -2.327092648117306e-09 ] [ -2.0773642621511273e-09 -7.712350815987632e-09 4.614566832973131e-09 ] [ -1.7087204047772278e-09 2.5390304941286747e-09 -2.1311166469083187e-09 ] [ 5.875619703561727e-09 -1.100949828224048e-08 1.6382230312854066e-09 ] [ 6.449872328641849e-09 -8.825271082529261e-10 -1.8859264262205563e-09 ] [ -4.264800301198483e-10 1.9250643967134585e-09 1.574701214365225e-09 ] ] } "unrelaxed-potential-energy" { "source-value" -236.25553 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.78523086700713e-17 } }