{ "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" [ 10.462 0 0 ] "si-unit" "m" "si-value" [ 1.0462e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.28488 9.13454 0 ] "si-unit" "m" "si-value" [ -5.284880000000001e-10 9.13454e-10 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ -0.191991 -0.318531 10.1183 ] "si-unit" "m" "si-value" [ -1.91991e-11 -3.18531e-11 1.01183e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 0.0545294 0.0434321 -0.359543 ] [ 0.191516 0.15742 2.66907 ] [ -0.0498374 -0.163282 5.10339 ] [ -0.111133 -0.220249 7.7821 ] [ -1.65417 2.19148 0.1266 ] [ -1.71344 2.3907 2.94287 ] [ -1.61433 2.26441 5.06214 ] [ -1.41461 2.06057 8.05302 ] [ -2.33376 4.84973 -0.0434069 ] [ -2.69129 4.47457 2.7521 ] [ -2.68026 4.39619 5.07393 ] [ -3.02986 4.44429 7.83548 ] [ -4.16501 6.98533 -0.0949225 ] [ -3.90346 6.82145 2.50094 ] [ -4.09006 6.66741 5.40742 ] [ -3.96471 6.32558 8.00081 ] [ 2.63774 0.0156257 0.034248 ] [ 2.44176 -0.182013 2.59774 ] [ 2.60543 0.145544 5.23229 ] [ 2.22014 -0.105892 7.78768 ] [ 1.22857 2.34236 0.458152 ] [ 1.55503 2.21409 2.48253 ] [ 1.26356 2.06401 5.30541 ] [ 1.14125 1.93244 8.12618 ] [ 0.0224506 4.74064 0.414951 ] [ -0.0695715 4.45966 2.72667 ] [ 0.101049 4.23528 4.98341 ] [ -0.257942 4.39535 8.15559 ] [ -1.34491 6.83813 0.215348 ] [ -1.54433 6.79131 2.84298 ] [ -1.66322 6.59203 5.71615 ] [ -1.45866 6.61807 7.97744 ] [ 5.27634 0.0118868 0.126835 ] [ 5.61544 -0.272893 2.49357 ] [ 5.34281 -0.00349882 5.50174 ] [ 5.48829 -0.359834 8.0679 ] [ 3.92799 2.12221 0.298465 ] [ 4.04745 2.1961 2.61107 ] [ 3.90092 1.92857 5.00422 ] [ 3.83669 2.1744 8.28071 ] [ 2.56674 4.58975 0.118735 ] [ 2.56675 4.52257 2.43174 ] [ 2.54307 4.42372 5.41372 ] [ 2.54242 4.37458 8.38507 ] [ 1.07852 7.09899 0.142502 ] [ 1.09704 6.41728 2.94603 ] [ 1.29322 6.68691 5.12132 ] [ 1.10132 6.44508 8.20371 ] [ 7.85322 0.0473156 0.299128 ] [ 7.84375 -0.0568653 2.61957 ] [ 7.84405 -0.116983 5.51813 ] [ 7.53737 -0.0425946 7.5592 ] [ 6.46841 2.29615 0.0233786 ] [ 6.17169 2.01146 2.69773 ] [ 6.52116 2.1771 5.38561 ] [ 6.48121 2.07127 8.16976 ] [ 5.21876 4.58442 0.205565 ] [ 5.2259 4.51189 2.85522 ] [ 5.51845 4.40239 5.3019 ] [ 5.1714 4.30614 7.95025 ] [ 4.00724 6.60465 0.582596 ] [ 3.82148 6.76846 3.00718 ] [ 3.67279 6.99373 5.45921 ] [ 3.89546 6.56654 8.12106 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 5.45294e-12 4.3432100000000004e-12 -3.59543e-11 ] [ 1.91516e-11 1.5742e-11 2.6690700000000004e-10 ] [ -4.98374e-12 -1.63282e-11 5.10339e-10 ] [ -1.11133e-11 -2.20249e-11 7.7821e-10 ] [ -1.65417e-10 2.19148e-10 1.266e-11 ] [ -1.71344e-10 2.3907e-10 2.94287e-10 ] [ -1.61433e-10 2.2644099999999998e-10 5.062140000000001e-10 ] [ -1.41461e-10 2.0605699999999998e-10 8.05302e-10 ] [ -2.33376e-10 4.849730000000001e-10 -4.34069e-12 ] [ -2.69129e-10 4.47457e-10 2.7521e-10 ] [ -2.68026e-10 4.39619e-10 5.07393e-10 ] [ -3.02986e-10 4.44429e-10 7.83548e-10 ] [ -4.1650099999999997e-10 6.985330000000001e-10 -9.492250000000001e-12 ] [ -3.90346e-10 6.82145e-10 2.50094e-10 ] [ -4.0900600000000003e-10 6.66741e-10 5.407420000000001e-10 ] [ -3.9647100000000004e-10 6.32558e-10 8.00081e-10 ] [ 2.63774e-10 1.56257e-12 3.4248e-12 ] [ 2.44176e-10 -1.82013e-11 2.59774e-10 ] [ 2.6054300000000004e-10 1.45544e-11 5.232290000000001e-10 ] [ 2.2201399999999997e-10 -1.0589200000000001e-11 7.78768e-10 ] [ 1.22857e-10 2.3423600000000003e-10 4.5815200000000005e-11 ] [ 1.55503e-10 2.2140900000000003e-10 2.48253e-10 ] [ 1.26356e-10 2.0640100000000001e-10 5.30541e-10 ] [ 1.1412500000000002e-10 1.93244e-10 8.12618e-10 ] [ 2.24506e-12 4.74064e-10 4.14951e-11 ] [ -6.95715e-12 4.459660000000001e-10 2.7266700000000003e-10 ] [ 1.01049e-11 4.2352800000000007e-10 4.983410000000001e-10 ] [ -2.57942e-11 4.3953499999999997e-10 8.15559e-10 ] [ -1.34491e-10 6.83813e-10 2.15348e-11 ] [ -1.54433e-10 6.79131e-10 2.8429799999999997e-10 ] [ -1.66322e-10 6.592030000000001e-10 5.71615e-10 ] [ -1.45866e-10 6.618070000000001e-10 7.97744e-10 ] [ 5.27634e-10 1.18868e-12 1.2683500000000001e-11 ] [ 5.61544e-10 -2.72893e-11 2.4935700000000003e-10 ] [ 5.34281e-10 -3.49882e-13 5.50174e-10 ] [ 5.48829e-10 -3.59834e-11 8.067900000000001e-10 ] [ 3.92799e-10 2.12221e-10 2.98465e-11 ] [ 4.0474500000000003e-10 2.1961e-10 2.6110699999999996e-10 ] [ 3.90092e-10 1.92857e-10 5.00422e-10 ] [ 3.83669e-10 2.1744e-10 8.280709999999999e-10 ] [ 2.56674e-10 4.5897500000000006e-10 1.18735e-11 ] [ 2.56675e-10 4.52257e-10 2.4317400000000003e-10 ] [ 2.5430700000000005e-10 4.4237200000000006e-10 5.41372e-10 ] [ 2.54242e-10 4.37458e-10 8.385070000000001e-10 ] [ 1.07852e-10 7.09899e-10 1.42502e-11 ] [ 1.09704e-10 6.41728e-10 2.94603e-10 ] [ 1.2932200000000002e-10 6.68691e-10 5.12132e-10 ] [ 1.1013200000000002e-10 6.445080000000001e-10 8.203709999999999e-10 ] [ 7.85322e-10 4.73156e-12 2.9912800000000004e-11 ] [ 7.84375e-10 -5.6865300000000004e-12 2.61957e-10 ] [ 7.84405e-10 -1.1698300000000002e-11 5.51813e-10 ] [ 7.53737e-10 -4.25946e-12 7.5592e-10 ] [ 6.46841e-10 2.29615e-10 2.33786e-12 ] [ 6.17169e-10 2.0114600000000002e-10 2.69773e-10 ] [ 6.52116e-10 2.1771e-10 5.38561e-10 ] [ 6.48121e-10 2.07127e-10 8.169760000000001e-10 ] [ 5.21876e-10 4.58442e-10 2.05565e-11 ] [ 5.225900000000001e-10 4.51189e-10 2.8552200000000003e-10 ] [ 5.51845e-10 4.4023899999999996e-10 5.3019e-10 ] [ 5.1714e-10 4.30614e-10 7.95025e-10 ] [ 4.0072400000000007e-10 6.604650000000001e-10 5.82596e-11 ] [ 3.8214800000000005e-10 6.768460000000001e-10 3.00718e-10 ] [ 3.67279e-10 6.993730000000001e-10 5.45921e-10 ] [ 3.8954600000000003e-10 6.56654e-10 8.121060000000001e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ 1.6828004999999997 -1.0012414999999997 2.2175279999999997 ] [ -5.030023699999999 -1.0394411999999997 0.5300777999999999 ] [ -1.8947638999999998 1.6621802999999997 -4.1595208999999995 ] [ 0.2859883999999999 0.040271299999999996 0.22636759999999997 ] [ 1.5964062999999997 4.392883399999999 1.7881361999999998 ] [ -0.6275695999999998 -3.5443377999999996 -3.3208105999999997 ] [ 4.021485299999999 -0.7249414999999999 1.7975165999999998 ] [ 0.7254965999999999 1.6223866999999998 -1.3496564999999998 ] [ -1.2589300999999997 -6.973049699999999 1.3980488999999998 ] [ -0.6368718999999999 0.9536420999999999 -2.0235051999999993 ] [ -2.6564829999999997 -2.5005730999999995 -7.658130699999999 ] [ -2.2883694999999995 -5.775246899999999 6.653419799999999 ] [ -6.843174599999999 0.9727319999999999 2.0918248999999998 ] [ 5.153383599999999 4.171637399999999 -1.7096680999999998 ] [ 0.9330220999999999 3.4013587999999997 0.34265689999999993 ] [ 0.43581829999999994 5.2208163999999995 -3.4109413999999996 ] [ 0.3013643999999999 -2.1735501999999998 0.015243299999999998 ] [ 2.4780652999999995 0.45144219999999996 -1.0357893999999999 ] [ -1.1005178999999998 -2.5287120999999995 2.1337426999999995 ] [ 3.9421130999999994 -0.25838059999999996 -2.3225639999999994 ] [ -7.340940099999999 5.388386799999999 -0.25362739999999995 ] [ 5.484606999999999 -6.029620499999999 0.7534493999999999 ] [ -1.0928328999999999 2.0508393999999996 -0.18433679999999997 ] [ -4.285449799999999 -1.7207507999999998 0.7345867999999999 ] [ 0.9466041999999999 2.9606134999999996 -1.1616280999999997 ] [ -2.7900242999999993 0.18794709999999998 0.9864361999999999 ] [ 6.012020699999999 -3.2903498999999994 1.7229744999999999 ] [ -0.7099718999999999 0.5666886999999999 -0.8877634999999999 ] [ 5.104259699999999 -5.696034699999999 2.6399722999999997 ] [ -4.513949899999999 6.030026999999999 2.8191583999999996 ] [ 0.9677689999999999 0.8469268999999999 -3.0233076999999997 ] [ -0.21939819999999996 -2.0684760999999994 0.25373009999999996 ] [ 4.809441199999999 5.814591999999999 1.5270117999999997 ] [ -2.2147994999999994 -3.0658752999999996 0.9151882999999998 ] [ 1.5608635999999998 1.5475601999999997 1.5551875999999998 ] [ 0.5117103999999999 2.6170106999999994 -3.3521270999999997 ] [ 3.8449930999999995 -13.507843099999999 0.4782468999999999 ] [ 1.6183528999999999 -5.134658399999999 2.1784485999999994 ] [ -1.9639401999999997 3.9473276999999998 0.6706276999999999 ] [ -1.9931902999999997 -0.38334189999999996 -2.9333134999999997 ] [ -4.816127699999999 6.382209799999999 1.7613998999999998 ] [ -6.038672199999999 4.715278099999999 1.1658704999999998 ] [ -0.6649237999999998 -1.9304886999999997 -0.7731214999999999 ] [ 1.9718176999999997 3.1339403999999997 -3.9240376999999995 ] [ 1.9208442999999997 -1.3275616999999997 3.2666745999999995 ] [ -3.1932584999999998 2.0303629999999995 -2.7759245999999997 ] [ 1.4580233999999999 -4.321435499999999 1.3882495999999998 ] [ -4.985784899999999 -0.6992457999999999 -2.3227506999999994 ] [ -2.6642673999999995 -3.3858125999999995 -1.0196424999999998 ] [ 5.979116999999999 -0.018429599999999997 1.3223591999999997 ] [ 1.5122653999999998 0.9166760999999999 -2.5472645999999997 ] [ 2.2421612999999994 -0.42158339999999994 3.5310454999999994 ] [ -2.1274269999999995 2.0772903999999994 -2.0778359999999996 ] [ 2.1769105999999994 -2.2599805999999996 -0.31649809999999995 ] [ 0.021723099999999995 2.6874146999999997 -5.448495899999999 ] [ 2.0580984999999994 1.2135324999999997 8.712867799999998 ] [ 4.890889399999999 5.790696999999999 -1.2421268999999997 ] [ 2.9708290999999996 -1.5436035999999997 3.8034741999999997 ] [ -2.3709622999999995 0.5315599999999999 -2.7383364999999995 ] [ -0.8819626999999999 -1.0468100999999999 1.0557012999999997 ] [ -1.7765237999999999 0.43333439999999995 -1.2947871999999998 ] [ -1.4286121999999999 2.7749277999999995 1.5406685999999998 ] [ -3.1220523999999994 -1.3491234999999997 -2.8909638999999996 ] [ 3.9125306999999996 -1.8139945999999998 4.1805848999999995 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ 2.6961436407835165e-09 -1.6041657362911104e-09 3.5528715468407516e-09 ] [ -8.058986440606225e-09 -1.6653684030569203e-09 8.492782653621251e-10 ] [ -3.0357464475267123e-09 2.66310643815511e-09 -6.66428719461465e-09 ] [ 4.582039320750455e-10 6.45217358808042e-11 3.626808794146584e-10 ] [ 2.5577248722303938e-09 7.038175139366474e-09 2.8649100380495507e-09 ] [ -1.005477349328726e-09 -5.678655206162965e-09 -5.32052514925952e-09 ] [ 6.443129781634479e-09 -1.1614843323169108e-09 2.879939095747124e-09 ] [ 1.1623737005664443e-09 2.5993500620523674e-09 -2.162388108226221e-09 ] [ -2.017028390059283e-09 -1.1172057297060709e-08 2.2399212807694022e-09 ] [ -1.0203812770311845e-09 1.5279030898186913e-09 -3.2420127502174957e-09 ] [ -4.256154991218221e-09 -4.006359792428945e-09 -1.2269678067658062e-08 ] [ -3.6663721428582623e-09 -9.252965638760933e-09 1.0659953739752951e-08 ] [ -1.0963974446502296e-08 1.5584884815440878e-09 3.3514729771993863e-09 ] [ 8.2566307899588e-09 6.68369996780051e-09 -2.739190281715175e-09 ] [ 1.4948662076256112e-09 5.449577593210278e-09 5.489968786588745e-10 ] [ 6.982578969296021e-10 8.364670046483997e-09 -5.464930611023247e-09 ] [ 4.828389999994295e-10 -3.4824113432660262e-09 2.4422459085052196e-11 ] [ 3.970298321186199e-09 7.232901444415548e-10 -1.6595175744248794e-09 ] [ -1.7632240646787483e-09 -4.051443440733071e-09 3.418632696908071e-09 ] [ 6.315961497405304e-09 -4.1397135999890034e-10 -3.721157771769575e-09 ] [ -1.1761482699813622e-08 8.63314742591403e-09 -4.063558940221715e-10 ] [ 8.787309182072836e-09 -9.660517076987395e-09 1.2071590235813196e-09 ] [ -1.7509113372464585e-09 3.285806966766579e-09 -2.9534011374633114e-10 ] [ -6.866047535739972e-09 -2.7569467246968067e-09 1.176937806604831e-09 ] [ 1.5166271308862626e-09 4.743425772004958e-09 -1.861133399217815e-09 ] [ -4.470111741752205e-09 3.0112445204806137e-10 1.5804450305717506e-09 ] [ 9.632319088664322e-09 -5.271721727464236e-09 2.760509484877833e-09 ] [ -1.1375003889765844e-09 9.079353938918357e-10 -1.4223539362180588e-09 ] [ 8.177925625207848e-09 -9.1260537027932e-09 4.229701933467238e-09 ] [ -7.232145056826635e-09 9.661168361789117e-09 4.516789716024825e-09 ] [ 1.5505368789095459e-09 1.3569264898860545e-09 -4.843872954332281e-09 ] [ -3.5151466958165876e-10 -3.3140640754074465e-09 4.0652043756248336e-10 ] [ 7.70557431323692e-09 9.316003438643327e-09 2.4465426258022805e-09 ] [ -3.548500007894882e-09 -4.9120737684177396e-09 1.466293309970182e-09 ] [ 2.500779188781122e-09 2.4794647921483664e-09 2.4916852342065382e-09 ] [ 8.198504462547934e-10 4.192913394467983e-09 -5.370699713818181e-09 ] [ 6.1603581027112245e-09 -2.1641950590558124e-08 7.662360084629345e-10 ] [ 2.5928872019461385e-09 -8.226629712051824e-09 3.4902594452900114e-09 ] [ -3.1465790990132863e-09 6.324316207680962e-09 1.0744640310531618e-09 ] [ -3.1934429257754498e-09 -6.141814350131645e-10 -4.699686349896759e-09 ] [ -7.71628726730016e-09 1.0225427414845812e-08 2.8220737629099364e-09 ] [ -9.675019499225374e-09 7.554708394631914e-09 1.8679304733698966e-09 ] [ -1.065325375750489e-09 -3.0929838873410353e-09 -1.2386772025430308e-09 ] [ 3.159200245447621e-09 5.021126081228613e-09 -6.287001513875101e-09 ] [ 3.077531855012086e-09 -2.1269883359333174e-09 5.233789715001296e-09 ] [ -5.116164155021888e-09 3.2530001571381413e-09 -4.447521531865796e-09 ] [ 2.3360110233052355e-09 -6.9237029834381055e-09 2.224221071279846e-09 ] [ -7.988108068930024e-09 -1.120315282182637e-09 -3.7214568981471427e-09 ] [ -4.268626975007931e-09 -5.424669834822788e-09 -1.6336473885333447e-09 ] [ 9.579601549352175e-09 -2.9527474493966396e-11 2.1186530119949325e-09 ] [ 2.4229162882866632e-09 1.4686770283662473e-09 -4.081167822735356e-09 ] [ 3.592338444519063e-09 -6.754510727622756e-10 5.657358593690846e-09 ] [ -3.4085138299407174e-09 3.3281861409125126e-09 -3.329060288484023e-09 ] [ 3.4877952976269194e-09 -3.6208881106132998e-09 -5.070858605253954e-10 ] [ 3.480424323804539e-11 4.3057130382081195e-09 -8.729452821424799e-09 ] [ 3.297437327170448e-09 1.9442934160996044e-09 1.3959553204290982e-08 ] [ 7.836068716158279e-09 9.277719427973897e-09 -1.9901066956428543e-09 ] [ 4.759792967627249e-09 -2.473125620078282e-09 6.093837491261842e-09 ] [ -3.798700397154898e-09 8.516530115690398e-10 -4.38729875632934e-09 ] [ -1.4130600299995517e-09 -1.6771746824552032e-09 1.6914199553434237e-09 ] [ -2.846304922104889e-09 6.942782503884095e-10 -2.0744777978422847e-09 ] [ -2.2888890858873347e-09 4.445924482197025e-09 2.4684232316574923e-09 ] [ -5.002079405403621e-09 -2.1615341480802984e-09 -4.631834810317512e-09 ] [ 6.268565267347663e-09 -2.9063397623221763e-09 6.698035443233225e-09 ] ] } "unrelaxed-potential-energy" { "source-value" -232.3937 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.723357560288057e-17 } }