{ "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" [ 10.7511 0 0 ] "si-unit" "m" "si-value" [ 1.07511e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.54664 8.98999 0 ] "si-unit" "m" "si-value" [ -5.546640000000001e-10 8.989990000000001e-10 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ -0.388053 -0.117226 10.0731 ] "si-unit" "m" "si-value" [ -3.88053e-11 -1.17226e-11 1.00731e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ -0.166546 -0.0176944 -0.0891954 ] [ -0.0801454 -0.00687123 2.56707 ] [ -0.139186 0.00376505 5.21165 ] [ -0.0779243 0.133655 8.23057 ] [ -1.4276 2.27238 -0.0839582 ] [ -1.5904 2.44889 2.49939 ] [ -1.37203 2.44373 5.09418 ] [ -1.42834 2.03748 7.7074 ] [ -2.86888 4.3196 -0.0783759 ] [ -2.95266 4.47468 2.66137 ] [ -2.76696 4.81451 4.9491 ] [ -2.89647 4.57295 7.65896 ] [ -4.17187 6.75043 -0.0184919 ] [ -4.263 6.73197 2.57204 ] [ -4.3237 6.7533 5.11108 ] [ -4.09713 6.78779 7.84536 ] [ 2.60085 0.0434026 0.544478 ] [ 2.55729 0.110167 2.66742 ] [ 2.52133 0.0269057 5.74083 ] [ 2.47204 0.302688 8.06951 ] [ 1.27451 2.30791 0.133273 ] [ 1.11048 2.19455 2.64609 ] [ 0.914067 2.34107 5.2071 ] [ 1.04996 2.65497 7.65514 ] [ -0.105456 4.63483 -0.0897397 ] [ -0.435748 4.26547 2.69072 ] [ -0.456623 4.23423 5.37017 ] [ -0.434688 4.77975 7.89267 ] [ -1.72368 7.0928 0.168698 ] [ -1.61625 6.8126 2.96357 ] [ -1.62706 6.67533 5.62778 ] [ -1.98849 7.0474 7.94856 ] [ 5.36331 0.150679 0.0170124 ] [ 5.05835 -0.18762 2.57876 ] [ 5.11868 0.155581 5.38551 ] [ 5.11945 0.180316 7.87744 ] [ 3.46222 2.48855 0.087702 ] [ 3.83687 2.3982 2.48518 ] [ 3.48314 2.66269 5.14157 ] [ 3.60503 2.44586 8.03153 ] [ 2.50704 4.65066 -0.254655 ] [ 2.69693 4.57759 2.61545 ] [ 2.34629 4.65143 5.35675 ] [ 2.03525 4.78196 7.54466 ] [ 0.993971 6.96148 -0.149611 ] [ 1.0448 6.93212 2.87759 ] [ 0.962481 6.88631 5.21805 ] [ 0.800416 6.53349 7.92678 ] [ 7.66427 0.447085 0.375317 ] [ 7.80742 0.209038 2.83031 ] [ 7.59486 0.0906671 5.50935 ] [ 7.65951 0.272012 8.52613 ] [ 6.50408 2.53045 0.700283 ] [ 6.46409 2.49648 3.1932 ] [ 6.41771 2.46292 5.4027 ] [ 6.34526 2.49106 7.77065 ] [ 5.37638 4.73646 0.51975 ] [ 5.05673 4.72759 2.60401 ] [ 5.04362 4.68387 5.39048 ] [ 4.72881 4.77988 7.83039 ] [ 3.77924 6.93132 0.307909 ] [ 3.81833 6.81599 3.16615 ] [ 3.60385 6.97139 5.46765 ] [ 3.59881 6.9444 7.90601 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ -1.66546e-11 -1.76944e-12 -8.91954e-12 ] [ -8.01454e-12 -6.87123e-13 2.56707e-10 ] [ -1.3918600000000002e-11 3.76505e-13 5.21165e-10 ] [ -7.79243e-12 1.33655e-11 8.23057e-10 ] [ -1.4276e-10 2.2723800000000002e-10 -8.39582e-12 ] [ -1.5904e-10 2.44889e-10 2.49939e-10 ] [ -1.37203e-10 2.44373e-10 5.09418e-10 ] [ -1.42834e-10 2.03748e-10 7.7074e-10 ] [ -2.86888e-10 4.3196000000000003e-10 -7.83759e-12 ] [ -2.9526599999999997e-10 4.4746800000000004e-10 2.66137e-10 ] [ -2.76696e-10 4.81451e-10 4.9491e-10 ] [ -2.89647e-10 4.5729499999999997e-10 7.658960000000001e-10 ] [ -4.17187e-10 6.75043e-10 -1.84919e-12 ] [ -4.263e-10 6.73197e-10 2.57204e-10 ] [ -4.3237e-10 6.753300000000001e-10 5.111080000000001e-10 ] [ -4.09713e-10 6.78779e-10 7.84536e-10 ] [ 2.60085e-10 4.34026e-12 5.4447800000000006e-11 ] [ 2.55729e-10 1.1016700000000001e-11 2.66742e-10 ] [ 2.52133e-10 2.6905700000000003e-12 5.74083e-10 ] [ 2.4720399999999997e-10 3.02688e-11 8.06951e-10 ] [ 1.2745100000000002e-10 2.3079100000000002e-10 1.3327300000000001e-11 ] [ 1.1104799999999999e-10 2.1945500000000002e-10 2.64609e-10 ] [ 9.14067e-11 2.34107e-10 5.2071e-10 ] [ 1.04996e-10 2.6549700000000004e-10 7.65514e-10 ] [ -1.05456e-11 4.63483e-10 -8.973970000000002e-12 ] [ -4.35748e-11 4.2654699999999996e-10 2.69072e-10 ] [ -4.5662300000000003e-11 4.2342300000000005e-10 5.37017e-10 ] [ -4.3468800000000005e-11 4.77975e-10 7.89267e-10 ] [ -1.72368e-10 7.092800000000001e-10 1.68698e-11 ] [ -1.61625e-10 6.8126e-10 2.9635699999999997e-10 ] [ -1.62706e-10 6.67533e-10 5.62778e-10 ] [ -1.98849e-10 7.0474e-10 7.94856e-10 ] [ 5.363310000000001e-10 1.5067900000000002e-11 1.7012400000000001e-12 ] [ 5.05835e-10 -1.8762000000000003e-11 2.57876e-10 ] [ 5.118680000000001e-10 1.55581e-11 5.38551e-10 ] [ 5.119449999999999e-10 1.80316e-11 7.87744e-10 ] [ 3.46222e-10 2.48855e-10 8.7702e-12 ] [ 3.8368699999999997e-10 2.3982e-10 2.48518e-10 ] [ 3.4831400000000004e-10 2.66269e-10 5.14157e-10 ] [ 3.60503e-10 2.4458600000000005e-10 8.03153e-10 ] [ 2.50704e-10 4.6506600000000005e-10 -2.5465500000000004e-11 ] [ 2.69693e-10 4.57759e-10 2.61545e-10 ] [ 2.3462900000000004e-10 4.6514300000000003e-10 5.35675e-10 ] [ 2.03525e-10 4.78196e-10 7.54466e-10 ] [ 9.939710000000001e-11 6.96148e-10 -1.49611e-11 ] [ 1.0448e-10 6.93212e-10 2.8775900000000004e-10 ] [ 9.62481e-11 6.88631e-10 5.21805e-10 ] [ 8.004160000000001e-11 6.53349e-10 7.92678e-10 ] [ 7.664270000000001e-10 4.47085e-11 3.7531700000000004e-11 ] [ 7.80742e-10 2.09038e-11 2.83031e-10 ] [ 7.59486e-10 9.06671e-12 5.50935e-10 ] [ 7.65951e-10 2.72012e-11 8.52613e-10 ] [ 6.50408e-10 2.5304500000000003e-10 7.00283e-11 ] [ 6.46409e-10 2.49648e-10 3.1932000000000004e-10 ] [ 6.41771e-10 2.46292e-10 5.4027e-10 ] [ 6.345259999999999e-10 2.49106e-10 7.77065e-10 ] [ 5.37638e-10 4.73646e-10 5.1975000000000007e-11 ] [ 5.05673e-10 4.72759e-10 2.60401e-10 ] [ 5.04362e-10 4.683869999999999e-10 5.39048e-10 ] [ 4.72881e-10 4.77988e-10 7.830390000000001e-10 ] [ 3.77924e-10 6.931320000000001e-10 3.07909e-11 ] [ 3.81833e-10 6.81599e-10 3.16615e-10 ] [ 3.60385e-10 6.97139e-10 5.46765e-10 ] [ 3.59881e-10 6.9444e-10 7.90601e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ 1.8747345 -2.8680738 15.1702922 ] [ -2.4948105 -0.2289592 0.4430519 ] [ -0.0887292 -0.0203934 0.0715048 ] [ 4.233486 -3.4532431 -15.1890336 ] [ 1.8541804 6.2816653 5.0953704 ] [ 0.0823341 -5.0447856 -0.8400809 ] [ -8.6457032 -9.1782371 0.8821823 ] [ -1.5218128 0.8282525 -5.7027386 ] [ 3.3843993 1.2986911 -0.5516552 ] [ 1.2344298 2.1784633 1.0092092 ] [ -4.637252 -2.3221639 1.5344879 ] [ -2.5519657 -4.6086115 -0.7873248 ] [ -1.163666 -0.884954 1.5160219 ] [ 1.9556659 3.1692438 1.6360833 ] [ -0.5452785 0.7403518 -0.6588067 ] [ -8.1728826 -3.4021244 -4.5290595 ] [ -1.5549993 -0.5492178 -0.337248 ] [ -0.266372 0.589079 4.115484 ] [ -0.3141765 2.6957775 -2.6461691 ] [ -2.766298 0.1703722 -4.2822374 ] [ -3.7639692 1.5179644 4.6117945 ] [ 0.6557524 1.8515865 1.1781315 ] [ 5.0443165 -4.5438434 -1.1889067 ] [ -2.1302373 -3.8483441 -4.7528152 ] [ -2.8349552 -2.0743166 8.5874121 ] [ 7.2022702 6.6753486 -2.4560041 ] [ 2.6389643 7.4930702 -1.0235808 ] [ -9.63172 -5.7199031 -5.8585799 ] [ 2.9605824 -4.6542751 5.0564766 ] [ 0.9399317 -1.1303927 -0.0713377 ] [ 3.2559262 4.4715211 -1.8452106 ] [ 2.9325576 0.1905368 -0.9008037 ] [ -2.6645327 2.3042618 4.6046818 ] [ 3.05509 4.2808918 1.4970691 ] [ -2.1687589 2.533898 -1.5662273 ] [ 1.5351231 1.1146373 -4.6082154 ] [ 7.0205932 1.967997 5.3513769 ] [ 1.9493553 -1.4443439 1.8461849 ] [ 1.9975025 -4.2424327 -0.9792354 ] [ 5.4057464 -1.3565569 -3.4119702 ] [ 6.6548088 3.0290327 10.3931026 ] [ -5.7698451 1.1855027 -0.8717152 ] [ -0.804262 2.647543 -3.0905381 ] [ 5.6901676 -0.8166665 -2.718125 ] [ 2.8465394 1.8760148 11.0803396 ] [ 1.8622742 -3.4026898 -1.0194696 ] [ -1.5932132 -0.824839 -1.4737151 ] [ 1.6075653 11.2547753 -9.6666925 ] [ -0.784593 -1.6998255 9.469603 ] [ 1.0521188 -0.1408086 1.3252604 ] [ 2.838431 2.1381183 0.7615472 ] [ -1.3476557 -3.1739912 -13.7541236 ] [ -4.8370344 -2.637968 -1.2871587 ] [ -2.6029033 -3.3791747 -0.0280325 ] [ 0.3482899 0.9618549 2.0881333 ] [ -0.3173569 0.64347 -1.0243431 ] [ -4.7282154 -1.5637374 -5.4463873 ] [ -0.8683659 0.5422186 3.338003 ] [ 2.0569305 -1.007155 1.586109 ] [ 1.7693748 -0.3516702 -0.3781222 ] [ -2.9253551 -0.6747404 2.3920457 ] [ -3.1166516 2.383063 -0.7702847 ] [ 0.1017112 1.5950212 1.5548853 ] [ -0.4275821 0.6382141 -2.4798961 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ 3.0036557861071776e-09 -4.595160789089015e-09 2.43054874935446e-08 ] [ -3.997127056426358e-09 -3.668330773570714e-10 7.098473959810195e-10 ] [ -1.4215984982228736e-10 -3.267382869862272e-11 1.1456331883497983e-10 ] [ 6.782792293684109e-09 -5.532705360758917e-09 -2.433551452646566e-08 ] [ 2.9707244876255923e-09 1.006433728335062e-08 8.163683329196345e-09 ] [ 1.3191377011460927e-10 -8.0826375452685e-09 -1.3459579775606227e-09 ] [ -1.3851943537415747e-08 -1.4705156901779193e-08 1.4134118563435718e-09 ] [ -2.4382128893941864e-09 1.327006791619152e-09 -9.136794459453724e-09 ] [ 5.422405433911886e-09 2.080732518061035e-09 -8.838490641827482e-10 ] [ 1.97777456557882e-09 3.490282968530817e-09 1.6169313857362714e-09 ] [ -7.429696739158042e-09 -3.7205167102457495e-09 2.4585206382804882e-09 ] [ -4.0886997816235066e-09 -7.38380959965002e-09 -1.261433387536036e-09 ] [ -1.864398459619853e-09 -1.4178526092834433e-09 2.4289348448007957e-09 ] [ 3.1333221830757908e-09 5.077688321975351e-09 2.6212944129413126e-09 ] [ -8.736324645248928e-10 1.1861743451271975e-09 -1.0555246923663994e-09 ] [ -1.3094401426263117e-08 -5.450804174733228e-09 -7.2563532451121375e-09 ] [ -2.4913835238203656e-09 -8.799439188872102e-10 -5.403308610115584e-10 ] [ -4.267749908357376e-10 9.438086016042432e-10 6.593732248076468e-09 ] [ -5.033662431047712e-10 4.3191116853786725e-09 -4.239630266703377e-09 ] [ -4.432097981765799e-09 2.729663556742618e-10 -6.860900646995377e-09 ] [ -6.03054345365128e-09 2.4320470728867e-09 7.388909327834026e-09 ] [ 1.05063116431349e-09 2.9665686016888993e-09 1.8875747455280356e-09 ] [ 8.081885964215683e-09 -7.2800396640563835e-09 -1.9048385190524793e-09 ] [ -3.4130163988161163e-09 -6.165726945813617e-09 -7.614849396422876e-09 ] [ -4.5420989424553886e-09 -3.323421560657345e-09 1.3758550899795031e-08 ] [ 1.153930893112454e-08 1.0695087462610012e-08 -3.934952349608945e-09 ] [ 4.2280869045858375e-09 1.200522189245318e-08 -1.6399572272597606e-09 ] [ -1.5431716602091775e-08 -9.164295020061444e-09 -9.386479746868802e-09 ] [ 4.7433759052319535e-09 -7.456970751991583e-09 8.101368592142273e-09 ] [ 1.5059365948887995e-09 -1.8110887562629883e-09 -1.1429559512164417e-10 ] [ 5.216568836690185e-09 7.164166565833899e-09 -2.9563532837723404e-09 ] [ 4.698475225869358e-09 3.0527360636204547e-10 -1.443246628070137e-09 ] [ -4.2690519972971006e-09 3.6918343841625256e-09 7.377513526183261e-09 ] [ 4.894793772439872e-09 6.85874475813443e-09 2.3985691117420973e-09 ] [ -3.474734805731925e-09 4.0597521350918785e-09 -2.509372762918708e-09 ] [ 2.4595383408700207e-09 1.785845822731636e-09 -7.38317497749052e-09 ] [ 1.1248230289187459e-08 3.1530787832045378e-09 8.57385095826918e-09 ] [ 3.1232114872925703e-09 -2.3140940289750932e-09 2.957914284453986e-09 ] [ 3.200351805489552e-09 -6.797126487257421e-09 -1.5689080641397364e-09 ] [ 8.660960500053765e-09 -2.1734437499649237e-09 -5.4665788853063e-09 ] [ 1.0662179075254103e-08 4.8530453755787e-09 1.6651586003295696e-08 ] [ -9.244310924857439e-09 1.8993847098352763e-09 -1.3966417134359962e-09 ] [ -1.2885697733978498e-09 4.2418314971626945e-09 -4.951587889511652e-09 ] [ 9.116653497153645e-09 -1.3084439732905631e-09 -4.354916327412e-09 ] [ 4.56065887686606e-09 3.005707052834788e-09 1.7752661057644425e-08 ] [ 2.9836921847590234e-09 -5.451710045394628e-09 -1.6333703587363278e-09 ] [ -2.5526089409899546e-09 -1.3215377617240513e-09 -2.361151878939934e-09 ] [ 2.5756035400693385e-09 1.8032137858017307e-08 -1.5487748723962705e-08 ] [ -1.2570565614433344e-09 -2.7234206755396703e-09 1.5171976534857542e-08 ] [ 1.685680143664151e-09 -2.2560024692757889e-10 2.1233012293520564e-09 ] [ 4.547667787953965e-09 3.4256431527646406e-09 1.2201331194757017e-09 ] [ -2.1591824554278586e-09 -5.085294495264937e-09 -2.203653527151353e-08 ] [ -7.749783429685357e-09 -4.226490656018534e-09 -2.062255576399321e-09 ] [ -4.1703108134631686e-09 -5.414034701938854e-09 -4.4913016122576e-11 ] [ 5.580219350407699e-10 1.541061433381922e-09 3.345558354373953e-09 ] [ -5.084618056295635e-10 1.030952590186176e-09 -1.6411785664977966e-09 ] [ -7.575436171986521e-09 -2.505383503350578e-09 -8.726074399882036e-09 ] [ -1.3912755432799508e-09 8.687299642829069e-10 5.348070366760263e-09 ] [ 3.2955659577104545e-09 -1.613640194521824e-09 2.541226757840467e-09 ] [ 2.834850937992676e-09 -5.634377726720602e-10 -6.058185486454618e-10 ] [ -4.686935548758046e-09 -1.0810532939892403e-09 3.832479696425171e-09 ] [ -4.993426328698914e-09 3.818087824493511e-09 -1.234132137699942e-09 ] [ 1.6295930671351297e-10 2.555505676320361e-09 2.4912008756855943e-09 ] [ -6.850620440925677e-10 1.0225317100849133e-09 -3.9732315534330986e-09 ] ] } "unrelaxed-potential-energy" { "source-value" -178.13233 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -2.853994545346305e-17 } }