{ "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" [ [ -0.8849636999999999 -0.4623246999999999 10.424845599999998 ] [ -2.1614525999999996 0.29953099999999994 0.5477598999999999 ] [ 0.18899029999999997 0.18240159999999997 -0.3304330999999999 ] [ -1.2746150999999997 -0.023814999999999996 -9.783529399999999 ] [ 1.1964659999999998 0.35291399999999995 1.9698343999999999 ] [ 0.37806839999999997 -1.3421694999999998 -4.800353799999999 ] [ 1.6776613999999999 -1.1957371999999997 4.005361699999999 ] [ 0.43351139999999994 0.4282947999999999 -1.8586208999999998 ] [ -1.8568829999999998 -3.0232203999999996 1.6333765999999998 ] [ -0.5376826999999998 1.0457400999999997 -1.0967816999999997 ] [ 2.1383781999999996 1.7375215999999998 1.1952515999999997 ] [ 4.754828999999999 -5.239404099999999 -1.1494727999999999 ] [ -0.39844609999999997 1.2717704999999997 5.070660099999999 ] [ -1.3067103999999998 -1.2361123999999997 0.20802409999999996 ] [ -0.19979209999999997 0.49204279999999995 -0.12377199999999998 ] [ -1.1884300999999997 5.260554599999999 -4.6342400999999995 ] [ -0.024133099999999998 -0.24742329999999998 0.5401528999999999 ] [ 2.3252903999999996 0.13744159999999997 0.19746469999999997 ] [ -1.1783873999999999 -2.7741554999999996 0.41151459999999995 ] [ 2.1876120999999995 -0.8714504999999999 -0.9243953999999999 ] [ -1.2921732999999997 0.19495309999999996 -6.0061333999999995 ] [ 0.6452229999999999 0.23268269999999996 5.973355899999999 ] [ -0.9528677999999999 0.9192795999999999 0.34944299999999995 ] [ 0.0034850999999999997 2.3279840999999997 -0.5078783999999998 ] [ 0.8053211999999998 -0.44470339999999997 -0.35009879999999993 ] [ -1.2135157999999997 -1.2907299999999997 -0.6381921999999999 ] [ 0.48694619999999994 -0.5480906999999999 1.8909918999999997 ] [ 0.32849269999999997 -0.5228481999999999 -1.0838423999999998 ] [ 0.22173609999999996 2.6669121999999996 1.6130538999999997 ] [ 1.0785528999999998 0.16421249999999998 0.048121399999999995 ] [ -0.028498299999999997 0.043103899999999994 -1.7813874999999997 ] [ 0.40671359999999995 0.7168052999999999 -0.24223709999999998 ] [ -1.0887081999999997 1.4398490999999998 2.2091562999999996 ] [ -2.0915132999999995 -1.0505914999999997 0.7076879999999999 ] [ -0.4554755999999999 -0.7003408999999999 -0.30829499999999993 ] [ -3.7595096999999997 -0.6166050999999999 -2.5739347999999995 ] [ -0.5919000999999999 -0.3574861999999999 1.8244408999999997 ] [ -4.087271899999999 1.0248280999999997 1.3186270999999998 ] [ 1.4526135999999998 2.0515465999999996 -0.5803300999999998 ] [ -0.008602899999999998 0.41164949999999995 -3.4171397999999997 ] [ -1.5975639999999998 -1.0571425999999997 15.883278099999998 ] [ 0.49627079999999996 -0.11048549999999999 1.7010583999999997 ] [ 0.015567399999999999 -0.23983209999999996 0.41979649999999996 ] [ 1.1758866999999997 0.8548675999999998 -17.893149099999995 ] [ 1.0495351999999998 -1.3389123999999997 5.2007902999999995 ] [ 0.5595492999999999 1.1984765999999998 -1.9409508999999998 ] [ -0.2752649999999999 0.36007729999999993 2.3168041999999995 ] [ 1.1003970999999997 -0.9545940999999999 -5.062467799999999 ] [ 0.9442156999999999 -0.8273376999999998 -0.28800289999999995 ] [ 2.2227535999999994 0.023979099999999996 0.7371973999999999 ] [ 0.20547819999999997 1.3007477999999997 -5.308974299999999 ] [ 3.5763865999999997 0.6416047999999999 4.677179999999999 ] [ -1.4082747999999998 0.05065769999999999 9.064515999999998 ] [ 4.256958199999999 0.3677388999999999 0.3262537999999999 ] [ -1.2619148999999998 -0.23953099999999997 0.19558319999999998 ] [ 0.5584258999999999 0.7467406999999999 -9.090984499999998 ] [ 0.8211306999999999 -0.5446429999999999 0.9917758999999999 ] [ -0.15845649999999997 0.24714809999999998 0.08471559999999999 ] [ -2.6615517999999994 -0.048115599999999994 -0.28583469999999994 ] [ -3.4901230999999995 -1.2101822999999998 -1.0029945999999998 ] [ -0.8844582999999999 0.7342891999999999 -0.08239579999999999 ] [ 0.17088269999999997 -0.021303899999999997 -0.23844639999999998 ] [ 0.9575565999999999 -1.5850010999999997 0.060424399999999996 ] [ -0.5017448999999999 0.19594299999999998 -0.41322849999999994 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ -1.417868150396665e-09 -7.407258255583737e-10 1.6702443895769746e-08 ] [ -3.4630288226873736e-09 4.799015654048447e-10 8.776081055917457e-10 ] [ 3.0279584021797823e-10 2.9223957911651326e-10 -5.294121875584683e-10 ] [ -2.042158513738654e-09 -3.8155836224352e-11 -1.567494207358945e-08 ] [ 1.9169498527820926e-09 5.654305599530112e-10 3.1560226225275952e-09 ] [ 6.057323515432627e-10 -2.1503925940508253e-09 -7.691014629928437e-09 ] [ 2.687909872698597e-09 -1.9157821864608534e-09 6.417296873587742e-09 ] [ 6.945618299302771e-10 6.862039153702118e-10 -2.9778389529102545e-09 ] [ -2.975054530160966e-09 -4.843733044405624e-09 2.6169578014817933e-09 ] [ -8.614626513486199e-10 1.6754603396530538e-09 -1.757237997861279e-09 ] [ 3.426059558468386e-09 2.783816485655009e-09 1.915004169493793e-09 ] [ 7.618075859701842e-09 -8.394450755943664e-09 -1.841658446405514e-09 ] [ -6.383810260689389e-10 2.037600962123126e-09 8.124093064243388e-09 ] [ -2.093580853036216e-09 -1.9804703879609776e-09 3.3329134958296124e-10 ] [ -3.2010223164053564e-10 7.883394705929702e-10 -1.9830460470965758e-10 ] [ -1.9040749216750056e-09 8.428337592561894e-09 -7.424871143393853e-09 ] [ -3.866548860742848e-11 -3.9641582670118464e-10 8.654203480373202e-10 ] [ 3.72552591545068e-09 2.2020571824534524e-10 3.163733257732857e-10 ] [ -1.8879847425252976e-09 -4.444687084563734e-09 6.593190712378636e-10 ] [ 3.504940961999191e-09 -1.3962176172844704e-09 -1.481044698255064e-09 ] [ -2.0702898512819842e-09 3.123492989724844e-10 -9.622886514886015e-09 ] [ 1.0337612058024382e-09 3.7279878200462014e-10 9.57037117069774e-09 ] [ -1.5266625118731302e-09 1.4728482830983755e-09 5.598694049022143e-10 ] [ 5.583745741150079e-12 3.7298416986141285e-09 -8.137108986893105e-10 ] [ 1.2902667988746007e-09 -7.124933906702707e-10 -5.609201123301349e-10 ] [ -1.9442666437314083e-09 -2.0679774297651837e-09 -1.0224966224169175e-09 ] [ 7.801738172274009e-10 -8.781381056179065e-10 3.029703012302171e-09 ] [ 5.263033240434681e-10 -8.376951622673624e-10 -1.7365069539117616e-09 ] [ 3.552603954073708e-10 4.272864376566294e-09 2.584397246670261e-09 ] [ 1.7280322406760402e-09 2.6309742834312e-10 7.709898204016512e-11 ] [ -4.565930999254464e-11 6.906006084530112e-11 -2.8540974050853595e-09 ] [ 6.516270212814029e-10 1.14844869332553e-09 -3.881066183103917e-10 ] [ -1.7443028249132502e-09 2.306892565499921e-09 3.5394585755530307e-09 ] [ -3.350973711352256e-09 -1.6832331393112027e-09 1.1338411684207103e-09 ] [ -7.297523576648524e-10 -1.1220698165700307e-09 -4.939430413095359e-10 ] [ -6.023398547010822e-09 -9.87910275486046e-10 -4.123898160023523e-09 ] [ -9.48328502069182e-10 -5.727560318986328e-10 2.9230765560113105e-09 ] [ -6.548531481032795e-09 1.641955622158884e-09 2.1126735111733036e-09 ] [ 2.3273435489761227e-09 3.286939999001729e-09 -9.297913185665259e-10 ] [ -1.3783365251080318e-11 6.595352048640096e-10 -5.474861497565188e-09 ] [ -2.559579691031731e-09 -1.6937291585717257e-09 2.5447816833484644e-08 ] [ 7.951134733457126e-10 -1.770172850373984e-10 2.7253959990954545e-09 ] [ 2.4941724326641917e-11 -3.8425338353736763e-10 6.725881377936672e-10 ] [ 1.883978179449663e-09 1.3696488825994059e-09 -2.8667985160508556e-08 ] [ 1.681540760146652e-09 -2.1451741445792175e-09 8.332584628343417e-09 ] [ 8.964968066450054e-10 1.920171189095873e-09 -3.1097461541007185e-09 ] [ -4.410231475245119e-10 5.769074317407878e-10 3.7119295242112468e-09 ] [ 1.7630305072161192e-09 -1.5294283493736171e-09 -8.11096755271281e-09 ] [ 1.5128003195323065e-09 -1.325541120446444e-09 -4.6143151310260024e-10 ] [ 3.561243851719034e-09 3.8418753407825276e-11 1.1811204391945457e-09 ] [ 3.292123681240665e-10 2.0840277147170337e-09 -8.505914503888044e-09 ] [ 5.730002997462401e-09 1.0279642103530597e-09 7.493668447273343e-09 ] [ -2.2563049602217956e-09 8.116258260350016e-11 1.452295561406753e-08 ] [ 6.8203989037628485e-09 5.89182668138709e-10 5.227162108071589e-10 ] [ -2.0218105502191696e-09 -3.8377096815684477e-10 3.1335883046125054e-10 ] [ 8.946969214291986e-10 1.1964104913398265e-09 -1.4565362825955174e-08 ] [ 1.3155964101611383e-09 -8.726142812823743e-10 1.5890001600528786e-09 ] [ -2.5387529971379515e-10 3.9597490769514046e-10 1.3572935373704446e-10 ] [ -4.264276069008157e-09 -7.708968941576447e-11 -4.5795767375338166e-10 ] [ -5.59179363453402e-09 -1.9389257879659717e-09 -1.6069744989086475e-09 ] [ -1.4170584103325126e-09 1.1764609891459351e-09 -1.3201262441211263e-10 ] [ 2.7378426683918014e-10 -3.413261051186112e-11 -3.820332473939251e-10 ] [ 1.534174797612737e-09 -2.5394517063622825e-09 9.681056100586752e-11 ] [ -8.038839483856338e-10 3.139352936094144e-10 -6.620650417482527e-10 ] ] } "unrelaxed-potential-energy" { "source-value" -209.01461 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.348783215476299e-17 } }