{ "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" [ [ 0.5394609 -0.3172528 -2.5448606 ] [ 0.2714651 -4.0471096 -5.0469089 ] [ -0.4059199 -4.9769018 -0.7033018 ] [ 0.1042376 -1.0058216 -4.4983892 ] [ -1.4424368 0.1709917 -0.4697528 ] [ -3.573622 5.4503636 0.1484345 ] [ -0.5065677 6.0128407 -5.0227354 ] [ 5.3463999 0.1194849 1.7648435 ] [ -0.0612273 -2.6116513 -0.8963528 ] [ -3.2590413 -2.5430812 0.9771774 ] [ -1.7490343 -3.4945489 2.4206448 ] [ -2.0613943 0.4544396 -1.1375249 ] [ -1.7240548 -1.076721 2.2264814 ] [ -1.4553395 -0.8124281 2.4661579 ] [ 0.0705931 -1.0866857 0.0259463 ] [ 0.7518445 2.0828441 1.6879445 ] [ 0.856718 0.8801855 0.7148508 ] [ 0.0947768 1.2769803 -2.2271517 ] [ 2.0512074 -0.0893267 0.2337268 ] [ 0.1169677 2.7385367 -1.3836054 ] [ 1.1982292 -1.3059413 -2.7743408 ] [ 5.2242543 0.1511494 2.0129975 ] [ 4.6377498 2.4599678 -2.8919887 ] [ 1.3376247 0.0664193 -2.3166855 ] [ 0.4043087 -0.2584979 0.2320052 ] [ -1.535417 -1.4603379 -0.0998944 ] [ -1.5459113 2.6631792 0.9066798 ] [ -0.4317621 1.0503869 -0.5741265 ] [ -1.8038184 0.1368949 1.2938122 ] [ -1.4248629 -0.1083518 1.3129785 ] [ 0.9610845 4.1014543 -0.8102689 ] [ 1.178023 -0.004202400000000002 -0.7522806 ] [ -0.6202375 1.0672613 1.414506 ] [ -0.0428888 0.4482754 4.2088438 ] [ 1.1619226 1.2632757 1.2718818 ] [ -0.028505 -0.021972499999999992 2.954302 ] [ 1.9280861 -2.5197936 -0.3365358 ] [ 0.2320395 0.0509786 -1.7540364 ] [ 0.0843206 0.027081299999999996 -2.0070258 ] [ 1.6393708 -3.0338919 0.1478141 ] [ -1.6192282 0.9674377 1.7534473 ] [ 0.0310626 1.131129 -1.3801772 ] [ 0.2807118 0.9628149 2.7133043 ] [ -1.131594 0.5877249 0.6567389 ] [ 1.772557 2.2401088 -3.3015401 ] [ 2.0369924 -1.3981448 -4.0946527 ] [ -1.8667491 -0.9870813 -3.475923 ] [ -1.3443795 0.351514 -0.7872494 ] [ 1.6768819 -0.08065 0.269975 ] [ -2.5009782 1.5088649 -0.6536907 ] [ -1.603994 -2.3910689 4.0102597 ] [ -0.3909576 -0.5611708 -1.077017 ] [ 0.0519974 1.7050706 1.2242712 ] [ -0.1914447 1.4615228 1.2365033 ] [ -2.0740895 0.9560437 4.9299118 ] [ -5.7894536 0.9589359 -0.0502005 ] [ 1.3236408 -1.7910579 -0.3499069 ] [ 1.3400525 -0.4388834 -1.4423819 ] [ 0.9091553 -1.0606561 -1.09112 ] [ -0.7152966 -1.6208539 -2.0943829 ] [ 0.4292368 0.0955021 2.1093491 ] [ 0.679415 -3.4563677 3.2059336 ] [ 0.6325331 -1.9941576 2.48572 ] [ 1.5452839 0.9549501 5.0285662 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ 8.643116418157267e-10 -5.082950190433383e-10 -4.07731615651506e-09 ] [ 4.349350365831341e-10 -6.4841843829352396e-09 -8.086039446887446e-09 ] [ -6.503553736974739e-10 -7.973875707977438e-09 -1.1268137013265575e-09 ] [ 1.6700704572830207e-10 -1.6115038522156492e-09 -7.207214007499216e-09 ] [ -2.3110385179415655e-09 2.739589040908474e-10 -7.526269537153384e-10 ] [ -5.7255736199765375e-09 8.732445134779323e-09 2.378182856201376e-10 ] [ -8.116109257924281e-10 9.633632794134706e-09 -8.047309230344537e-09 ] [ 8.565876925227458e-09 1.9143591331862594e-10 2.827590995070845e-09 ] [ -9.809694861470785e-11 -4.1843266545419275e-09 -1.4361155001486183e-09 ] [ -5.221559777081639e-09 -4.074465243436009e-09 1.56561078465413e-09 ] [ -2.8022618644372936e-09 -5.598884547822357e-09 3.8783005058210915e-09 ] [ -3.3027177537103816e-09 7.280925026857038e-10 -1.8225158003578581e-09 ] [ -2.76224029353802e-09 -1.7250972133243968e-09 3.567216445726053e-09 ] [ -2.3317109222267615e-09 -1.3016533079009645e-09 3.951220530581224e-09 ] [ 1.1310261440979649e-10 -1.7410624226976827e-09 4.157055525626304e-11 ] [ 1.2045876803770656e-09 3.3370841217912174e-09 2.7043852151079457e-09 ] [ 1.3726135502185345e-09 1.4102126300671583e-09 1.1453172391201766e-09 ] [ 1.5184917315423745e-10 2.04594798188217e-09 -3.5682903847149753e-09 ] [ 3.286396540691954e-09 -1.4311715035321536e-10 3.7447161461439746e-10 ] [ 1.8740291432874816e-10 4.387619475942783e-09 -2.2167802242926323e-09 ] [ 1.9197748105998875e-09 -2.092348618997159e-09 -4.4449839678915685e-09 ] [ 8.37017810057387e-09 2.421680349279475e-10 3.2251775322288483e-09 ] [ 7.430494302679876e-09 3.94130289708081e-09 -4.6334766827577855e-09 ] [ 2.143111021744614e-09 1.0641544962990144e-10 -3.711739345846359e-09 ] [ 6.47773946726041e-10 -4.1415929190589634e-10 3.7171330734402817e-10 ] [ -2.4600092205788737e-09 -2.3397192418481686e-09 -1.6004847222884353e-10 ] [ -2.4768229426905352e-09 4.266883451240847e-09 1.45266117811162e-09 ] [ -6.917591423675117e-10 1.6829053339745873e-09 -9.198520556817312e-10 ] [ -2.8900356686488625e-09 2.1932980828675395e-10 2.072915658545814e-09 ] [ -2.2828820262252883e-09 -1.7359872078159744e-10 2.103623456313053e-09 ] [ 1.5398271165132576e-09 6.57125419073963e-09 -1.298193888141333e-09 ] [ 1.8874009093646786e-09 -6.732987031249923e-12 -1.2052863896013965e-09 ] [ -9.9373002184344e-10 1.7099411031446151e-09 2.2662884431813248e-09 ] [ -6.871543265416703e-11 7.182163655597683e-10 6.743311136959032e-09 ] [ 1.8616052248991502e-09 2.0239907921647546e-09 2.0377792843810216e-09 ] [ -4.5670044575904e-11 -3.520382580052799e-11 4.733313595182682e-09 ] [ 3.089134472309451e-09 -4.037154395161467e-09 -5.391897908222246e-10 ] [ 3.717682620021216e-10 8.167672108111488e-11 -2.810276112112197e-09 ] [ 1.3509649397182849e-10 4.3389025720871035e-11 -3.2156098141024167e-09 ] [ 2.626561568582193e-09 -4.8608306722144915e-09 2.368242952445933e-10 ] [ -2.5942895657800666e-09 1.550006065020524e-09 2.809332269864884e-09 ] [ 4.976777150126208e-11 1.8122684389088833e-09 -2.211287642401206e-09 ] [ 4.497498831426855e-10 1.54259952293789e-09 4.34719271457611e-09 ] [ -1.8130134510375552e-09 9.416390942420179e-10 1.0522117115499092e-09 ] [ 2.8399493844353855e-09 3.5890499474083428e-09 -5.289650360853694e-09 ] [ 3.263621600027282e-09 -2.240074911053092e-09 -6.560356826235597e-09 ] [ -2.9908617649194413e-09 -1.581478581688871e-09 -5.569042566300998e-09 ] [ -2.153933404382794e-09 5.631875126838912e-10 -1.2613125834188276e-09 ] [ 2.6866609760226833e-09 -1.2921554446752e-10 4.3254763320048004e-10 ] [ -4.007008801170467e-09 2.4174680667257303e-09 -1.0473279567743866e-09 ] [ -2.5698816867034753e-09 -3.830914690301973e-09 6.425144334676421e-09 ] [ -6.263831264440781e-10 -8.990947360356327e-10 -1.7255714576041534e-09 ] [ 8.330901862238593e-11 2.7318242521334286e-09 1.961498694158761e-09 ] [ -3.0672822251606977e-10 2.3416176609261544e-09 1.9810966788020487e-09 ] [ -3.3230577063467616e-09 1.5317508646031291e-09 7.898589428566045e-09 ] [ -9.275727205126394e-09 1.5363846798258067e-09 -8.043006745247041e-11 ] [ 2.1207063440970087e-09 -2.8695910938791445e-09 -5.606126546366036e-10 ] [ 2.1470007861445924e-09 -7.031687227372147e-10 -2.3109505584450834e-09 ] [ 1.4566273663364103e-09 -1.6993584061289072e-09 -1.7481669544872962e-09 ] [ -1.1460314894577292e-09 -2.596894224312501e-09 -3.355571317383304e-09 ] [ 6.877131657470054e-10 1.530112318573037e-10 3.3795498131255215e-09 ] [ 1.088542828820832e-09 -5.5377115218282686e-09 5.136471861757179e-09 ] [ 1.0134297447021485e-09 -3.1949926849106382e-09 3.982562469854976e-09 ] [ 2.475817737078645e-09 1.5299987242506222e-09 8.056651201785097e-09 ] ] } "unrelaxed-potential-energy" { "source-value" -290.55612 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.655222224943593e-17 } }