{ "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" [ 10.4694 0 0 ] "si-unit" "m" "si-value" [ 1.04694e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.30232 9.08443 0 ] "si-unit" "m" "si-value" [ -5.302320000000001e-10 9.084429999999999e-10 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ 0.426787 0.0377515 10.129 ] "si-unit" "m" "si-value" [ 4.267870000000001e-11 3.775150000000001e-12 1.0129e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 0.124766 -0.0254336 0.0301791 ] [ 0.420976 -0.159557 2.5311 ] [ 0.274807 -0.02529 5.30948 ] [ 0.213792 -0.0234977 7.58212 ] [ -1.202 2.37613 -0.080569 ] [ -1.15815 1.84991 2.69093 ] [ -0.991192 2.23964 5.61161 ] [ -0.97293 2.29898 7.60055 ] [ -2.91373 4.53149 0.0835674 ] [ -2.47467 4.61494 2.42585 ] [ -2.20528 4.48473 5.38766 ] [ -2.2849 4.61478 7.5475 ] [ -3.9574 6.8338 0.172976 ] [ -3.90761 6.93753 2.48565 ] [ -3.64507 6.95312 4.73982 ] [ -3.5426 6.91159 7.78603 ] [ 2.52795 -0.310365 -0.369098 ] [ 2.69324 -0.180435 2.80636 ] [ 2.92512 0.0462496 4.76527 ] [ 3.01062 0.000193476 7.78312 ] [ 1.17991 2.44324 -0.367804 ] [ 1.3379 2.45731 2.6923 ] [ 1.54349 2.25116 5.08137 ] [ 1.65192 2.37104 8.00237 ] [ 0.0723763 4.58497 -0.0303845 ] [ 0.201293 4.60391 2.6561 ] [ 0.41827 4.45556 4.65494 ] [ 0.691588 4.65299 7.63588 ] [ -1.10421 6.82646 0.0167637 ] [ -0.967401 7.06783 2.49662 ] [ -0.845113 6.78562 5.32897 ] [ -0.82021 7.12449 7.28985 ] [ 5.32205 -0.118658 -0.348466 ] [ 5.81019 -0.0182185 2.34478 ] [ 5.54606 -0.0614118 4.94528 ] [ 5.57733 -0.09279 7.37554 ] [ 4.01914 2.22742 -0.502342 ] [ 3.87092 2.14677 2.31781 ] [ 4.19913 2.17952 4.72485 ] [ 4.25309 2.4327 7.64504 ] [ 2.70908 4.53405 0.098187 ] [ 2.79206 4.554 2.12947 ] [ 3.06724 4.75998 5.21523 ] [ 2.96735 4.38657 7.87584 ] [ 1.26698 7.07182 -0.0336983 ] [ 1.37352 7.04775 2.13236 ] [ 1.51659 7.20053 5.19239 ] [ 1.90047 6.72082 7.20278 ] [ 8.04564 -0.277691 -0.235238 ] [ 7.99699 -0.0739306 2.1822 ] [ 8.04545 0.116206 4.92256 ] [ 8.221 -0.135646 7.47738 ] [ 6.49702 2.15024 -0.402096 ] [ 6.6679 1.98011 2.41643 ] [ 6.83305 2.17661 4.80135 ] [ 6.96826 1.97425 7.32397 ] [ 5.63388 4.7883 -0.450782 ] [ 5.53199 4.46923 2.29328 ] [ 5.5418 4.49605 4.84509 ] [ 5.75163 4.66616 7.91371 ] [ 3.98872 6.71969 -0.366761 ] [ 3.98944 6.64268 2.15287 ] [ 4.28251 6.79592 5.29386 ] [ 4.26871 6.64573 7.50153 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 1.24766e-11 -2.54336e-12 3.01791e-12 ] [ 4.2097600000000006e-11 -1.59557e-11 2.5311e-10 ] [ 2.7480700000000002e-11 -2.5290000000000002e-12 5.30948e-10 ] [ 2.1379200000000002e-11 -2.34977e-12 7.58212e-10 ] [ -1.202e-10 2.37613e-10 -8.0569e-12 ] [ -1.15815e-10 1.84991e-10 2.6909299999999997e-10 ] [ -9.91192e-11 2.23964e-10 5.61161e-10 ] [ -9.7293e-11 2.2989799999999999e-10 7.60055e-10 ] [ -2.91373e-10 4.5314899999999997e-10 8.356740000000001e-12 ] [ -2.47467e-10 4.61494e-10 2.42585e-10 ] [ -2.2052800000000002e-10 4.4847300000000003e-10 5.387660000000001e-10 ] [ -2.2849e-10 4.61478e-10 7.547500000000001e-10 ] [ -3.9573999999999997e-10 6.833800000000001e-10 1.72976e-11 ] [ -3.90761e-10 6.93753e-10 2.48565e-10 ] [ -3.6450700000000004e-10 6.953120000000001e-10 4.73982e-10 ] [ -3.5426e-10 6.91159e-10 7.78603e-10 ] [ 2.52795e-10 -3.10365e-11 -3.69098e-11 ] [ 2.69324e-10 -1.80435e-11 2.8063600000000004e-10 ] [ 2.92512e-10 4.6249600000000005e-12 4.76527e-10 ] [ 3.01062e-10 1.93476e-14 7.783120000000001e-10 ] [ 1.17991e-10 2.4432399999999997e-10 -3.6780400000000006e-11 ] [ 1.3379e-10 2.45731e-10 2.6923e-10 ] [ 1.54349e-10 2.25116e-10 5.08137e-10 ] [ 1.6519200000000002e-10 2.3710399999999997e-10 8.002370000000001e-10 ] [ 7.237630000000001e-12 4.5849700000000005e-10 -3.03845e-12 ] [ 2.0129300000000002e-11 4.60391e-10 2.6561e-10 ] [ 4.1827e-11 4.4555600000000003e-10 4.65494e-10 ] [ 6.91588e-11 4.6529900000000003e-10 7.63588e-10 ] [ -1.10421e-10 6.82646e-10 1.67637e-12 ] [ -9.67401e-11 7.06783e-10 2.49662e-10 ] [ -8.45113e-11 6.78562e-10 5.328970000000001e-10 ] [ -8.2021e-11 7.12449e-10 7.28985e-10 ] [ 5.32205e-10 -1.18658e-11 -3.48466e-11 ] [ 5.81019e-10 -1.82185e-12 2.3447800000000004e-10 ] [ 5.54606e-10 -6.14118e-12 4.94528e-10 ] [ 5.57733e-10 -9.279e-12 7.37554e-10 ] [ 4.0191400000000005e-10 2.2274200000000002e-10 -5.02342e-11 ] [ 3.87092e-10 2.14677e-10 2.3178100000000003e-10 ] [ 4.1991300000000003e-10 2.1795200000000002e-10 4.72485e-10 ] [ 4.2530900000000005e-10 2.4327000000000003e-10 7.64504e-10 ] [ 2.7090800000000003e-10 4.53405e-10 9.8187e-12 ] [ 2.7920600000000003e-10 4.5540000000000005e-10 2.12947e-10 ] [ 3.06724e-10 4.75998e-10 5.21523e-10 ] [ 2.96735e-10 4.38657e-10 7.87584e-10 ] [ 1.26698e-10 7.07182e-10 -3.36983e-12 ] [ 1.3735200000000001e-10 7.04775e-10 2.13236e-10 ] [ 1.5165900000000001e-10 7.20053e-10 5.192389999999999e-10 ] [ 1.90047e-10 6.72082e-10 7.20278e-10 ] [ 8.045640000000001e-10 -2.7769100000000002e-11 -2.35238e-11 ] [ 7.99699e-10 -7.39306e-12 2.1822e-10 ] [ 8.045450000000001e-10 1.1620600000000002e-11 4.92256e-10 ] [ 8.221000000000001e-10 -1.3564599999999999e-11 7.47738e-10 ] [ 6.497020000000001e-10 2.1502400000000003e-10 -4.0209600000000004e-11 ] [ 6.6679e-10 1.98011e-10 2.4164300000000003e-10 ] [ 6.83305e-10 2.1766100000000004e-10 4.80135e-10 ] [ 6.96826e-10 1.9742500000000002e-10 7.32397e-10 ] [ 5.63388e-10 4.7883e-10 -4.50782e-11 ] [ 5.531990000000001e-10 4.4692299999999997e-10 2.2932800000000003e-10 ] [ 5.5418e-10 4.4960500000000007e-10 4.84509e-10 ] [ 5.751629999999999e-10 4.66616e-10 7.91371e-10 ] [ 3.98872e-10 6.71969e-10 -3.66761e-11 ] [ 3.98944e-10 6.642680000000001e-10 2.1528700000000001e-10 ] [ 4.2825100000000005e-10 6.79592e-10 5.293859999999999e-10 ] [ 4.2687099999999995e-10 6.64573e-10 7.50153e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ -1.3234950000000003 3.076383100000001 1.7765942000000003 ] [ -4.841617000000001 7.617407100000002 -1.0456720000000002 ] [ 0.26164230000000005 0.23872720000000006 -2.1424979000000004 ] [ 2.1023330000000002 -0.09403190000000003 0.9530533000000002 ] [ -2.7715555000000003 -0.1524404 4.121818000000001 ] [ 0.5988850000000001 1.6876848000000004 -0.6253795000000001 ] [ 0.6435305000000001 0.8318943000000002 -1.7761088000000005 ] [ 0.16341210000000003 0.9870949000000002 -1.5331646000000005 ] [ 3.418655000000001 -6.225888200000002 1.3450615000000001 ] [ 3.7000230000000007 0.3977024000000001 1.1752153000000003 ] [ -1.4182000000000001 0.8296549000000002 -3.8954158000000008 ] [ 2.0546751000000003 0.23679760000000005 1.3628643000000003 ] [ -1.0742187000000003 2.6714081000000003 0.6945608000000001 ] [ -0.7179501000000001 -7.313385800000002 -1.0041148000000002 ] [ 0.32896660000000005 -3.056798000000001 3.2389257000000007 ] [ 0.1691711 0.8759780000000003 -2.6806923000000005 ] [ 3.0853493000000007 0.8515503000000002 -1.9033155000000004 ] [ 6.773675400000002 2.1014725000000003 1.2661216000000002 ] [ 0.20676390000000006 0.28208760000000005 -1.6069069000000005 ] [ -0.7751050000000003 0.5896917000000002 1.4411622000000002 ] [ 1.7928656000000005 -3.5855534000000007 -11.726738300000001 ] [ -0.3795593000000001 -1.4411418000000003 -1.8267415000000005 ] [ 0.32681060000000006 0.3945482000000001 1.7360025000000003 ] [ -2.3067176000000003 -2.5487090000000006 11.070450600000001 ] [ -1.1359362000000002 0.9221110000000002 0.04872880000000002 ] [ -1.7519563000000005 1.9940534000000005 0.12103670000000002 ] [ -0.5290152000000001 0.6892448000000001 0.11471960000000003 ] [ -3.677803400000001 1.8933314000000006 -0.9932873000000002 ] [ -4.198778100000001 -1.9312757000000005 -0.6997572000000001 ] [ -4.557765600000001 -3.194175400000001 0.7917283000000003 ] [ -3.221726600000001 -3.7689671000000007 1.4633270000000003 ] [ -1.8523713000000004 -4.7973357000000005 -1.9486448000000005 ] [ -2.6069930000000006 3.991607600000001 1.1096091000000001 ] [ -8.436998600000003 3.8730678000000007 1.5211914000000004 ] [ -4.876855000000001 4.902071000000001 -2.0907143000000006 ] [ 1.4289072000000003 4.506543100000001 2.0332246000000005 ] [ -0.6518692000000001 -1.0140928000000002 2.5921898000000003 ] [ 0.3785216000000001 0.23568140000000007 -1.7680350000000005 ] [ 0.4459365000000001 2.6389936000000005 2.5558162000000006 ] [ 2.3043928000000005 -1.2456519000000001 -2.3281615000000007 ] [ 0.13781700000000005 0.4295334000000001 3.247920400000001 ] [ 0.9671444000000002 -1.4961214000000003 2.1897090000000006 ] [ -1.8036129000000005 -3.372160200000001 -2.5375002000000006 ] [ 2.7024565000000003 1.8365130000000005 -5.322427200000001 ] [ 1.3149624000000002 -2.8261281000000005 -1.9974176000000003 ] [ 3.540308300000001 -9.360031600000001 2.5973589000000006 ] [ 5.5887682000000005 -7.1999289000000015 -2.0366625000000003 ] [ -4.064876400000001 1.0749865000000003 3.6751205000000007 ] [ 2.8293334000000003 1.9280377000000004 -0.30479220000000007 ] [ 9.321672700000002 -1.4739684000000002 -0.03403640000000001 ] [ 6.002878200000001 0.35943400000000003 -2.9173159000000006 ] [ -1.1572112000000003 0.5235227000000001 1.6538969000000003 ] [ 2.5236368000000002 0.02279280000000002 2.9749341000000005 ] [ -3.3399938000000007 8.574124400000002 -0.8755087000000003 ] [ -0.6748811000000001 3.484368100000001 0.4205349000000001 ] [ -0.4127635000000001 1.9610720000000004 -0.9945830000000002 ] [ -3.482377900000001 -1.3637575000000002 -12.578597200000004 ] [ -0.6387618000000002 -1.5246400000000004 0.9818942000000003 ] [ 0.8185753000000002 -0.20659690000000006 -0.46663870000000013 ] [ 0.6774587000000002 -0.9042112000000001 11.149983800000001 ] [ 1.1833931000000002 0.2437661000000001 2.6782694000000005 ] [ -0.4989474000000001 0.6501630000000002 3.123083400000001 ] [ 0.03871909999999997 1.0587835000000003 -4.839998900000001 ] [ 1.3482721000000002 -1.3668937000000003 -0.7252807000000001 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ -2.1204727642158303e-09 4.928909120052487e-09 2.8464177153399233e-09 ] [ -7.75712562817718e-09 1.2204431667285705e-08 -1.6753512452280482e-09 ] [ 4.191971795260183e-10 3.824831417402449e-10 -3.432660073774069e-09 ] [ 3.368308809487122e-09 -1.5065571303062466e-10 1.5269597282165925e-09 ] [ -4.4405214619341875e-09 -2.442364469576136e-10 6.6038804892006135e-09 ] [ 9.595195534530902e-10 2.703969152116964e-09 -1.0019684222826032e-09 ] [ 1.0310495303663372e-09 1.3328416094177865e-09 -2.84564001880178e-09 ] [ 2.6181504833287145e-10 1.581500384320567e-09 -2.4564004981959572e-09 ] [ 5.477289160707272e-09 -9.974972599936322e-09 2.155026106592991e-09 ] [ 5.928090395862583e-09 6.371894925657218e-10 1.8829024935793006e-09 ] [ -2.2722069023388e-09 1.3292536950636068e-09 -6.241144174474418e-09 ] [ 3.291952435681614e-09 3.793915817072785e-10 2.1835493367727668e-09 ] [ -1.7210881009458563e-09 4.2800676376983355e-09 1.1128090846523473e-09 ] [ -1.1502828745979637e-09 -1.17173358441874e-08 -1.6087692704135836e-09 ] [ 5.270625998864245e-10 -4.8975303304579336e-09 5.189331075802095e-09 ] [ 2.710419835680774e-10 1.4034714834980524e-09 -4.294942566003719e-09 ] [ 4.943274556188257e-09 1.3643339933356906e-09 -3.0494476212300277e-09 ] [ 1.0852624452180607e-08 3.3669301364935655e-09 2.0285504433226947e-09 ] [ 3.312722893347127e-10 4.519541614611385e-10 -2.5745486881933752e-09 ] [ -1.2418551198965704e-09 9.44790263003738e-10 2.308996402644035e-09 ] [ 2.872487372222391e-09 -5.744689877439257e-09 -1.8788306097292885e-08 ] [ -6.081210416773964e-10 -2.3089637182407017e-09 -2.926762547658112e-09 ] [ 5.236083070635205e-10 6.32135907026759e-10 2.7813826420655857e-09 ] [ -3.6957690399565588e-09 -4.083482006665507e-09 1.7736817279171283e-08 ] [ -1.819970437354751e-09 1.4773846981543743e-09 7.807214476285922e-11 ] [ -2.806943447649095e-09 3.1948257644282564e-09 1.9392217259646784e-10 ] [ -8.47575792470837e-10 1.1042919136660034e-09 1.8380106258182644e-10 ] [ -5.892490671925757e-09 3.0334513294985086e-09 -1.5914217029089485e-09 ] [ -6.727184163170917e-09 -3.0942448003519944e-09 -1.121134635313265e-09 ] [ -7.302345547568991e-09 -5.117633190777605e-09 1.2684885827365427e-09 ] [ -5.161775079656266e-09 -6.038551021934742e-09 2.3445083273013183e-09 ] [ -2.967826014352205e-09 -7.686179163994035e-09 -3.122073166525604e-09 ] [ -4.176863269601563e-09 6.39526042881682e-09 1.7777897728937697e-09 ] [ -1.3517562018010716e-08 6.205338731057786e-09 2.4372173169217483e-09 ] [ -7.813583128406071e-09 7.853983614409017e-09 -3.349693599829667e-09 ] [ 2.289361727994365e-09 7.220278054933927e-09 3.2575849457939973e-09 ] [ -1.044409600664273e-09 -1.6247557888676356e-09 4.153145928453134e-09 ] [ 6.064584629842946e-10 3.776032321484077e-10 -2.832704365094191e-09 ] [ 7.144690405477412e-10 4.228133883195543e-09 4.0948689964386715e-09 ] [ 3.692044299717836e-09 -1.995754368277705e-09 -3.730125955478392e-09 ] [ 2.2080717716797808e-10 6.881883770025758e-10 5.203742173971935e-09 ] [ 1.54953615938395e-09 -2.397050748707368e-09 3.5083005950595068e-09 ] [ -2.8897064451609794e-09 -5.402796278544769e-09 -4.0655235292103275e-09 ] [ 4.329812658701422e-09 2.942418216637243e-09 -8.527468496006046e-09 ] [ 2.106802031868562e-09 -4.527956406510816e-09 -3.200215807060359e-09 ] [ 5.672199235416263e-09 -1.4996423923021636e-08 4.161427739691944e-09 ] [ 8.95419382288224e-09 -1.1535557850041325e-08 -3.2630930688440254e-09 ] [ -6.512649988178039e-09 1.7223182521654416e-09 5.888192192234398e-09 ] [ 4.533091863275776e-09 3.0890569524111024e-09 -4.883309410654549e-10 ] [ 1.4934966189735695e-08 -2.3615577297343657e-09 -5.453232478547761e-11 ] [ 9.61767118878798e-09 5.758767562651561e-10 -4.674055368976682e-09 ] [ -1.8540567452431013e-09 8.387758373085919e-10 2.649834968225035e-09 ] [ 4.043311913662532e-09 3.6518091583435234e-11 4.7663699027098204e-09 ] [ -5.351260024064871e-09 1.3737261770689273e-08 -1.4027195820037163e-09 ] [ -1.0812787291482175e-09 5.582573154074977e-09 6.737711905615268e-10 ] [ -6.613200350680592e-10 3.1419837359916487e-09 -1.5934976431736223e-09 ] [ -5.57938450213799e-09 -2.1849804009422552e-09 -2.015313452233783e-08 ] [ -1.0234092306517815e-09 -2.4427425832617606e-09 1.5731679443001232e-09 ] [ 1.3115022188295405e-09 -3.310047258368347e-10 -7.47637621660136e-10 ] [ 1.0854084996400162e-09 -1.448706056841101e-09 1.786424351383853e-08 ] [ 1.8960047736568257e-09 3.9055634958130756e-10 4.291060652237201e-09 ] [ -7.994018658750517e-10 1.0416759668913422e-09 5.003731249513277e-09 ] [ 6.203483730950936e-11 1.6963581841647395e-09 -7.754533146165705e-09 ] [ 2.1601700548941117e-09 -2.1900051473018064e-09 -1.1620277906311639e-09 ] ] } "unrelaxed-potential-energy" { "source-value" -204.73872 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.280275932590684e-17 } }