{ "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" [ [ -1.5369627999999997 -1.1637701999999999 18.745140999999997 ] [ -4.712025699999999 -0.36736319999999995 1.7614611999999998 ] [ 0.9898698999999999 1.8116080999999997 -2.7944113999999995 ] [ -2.1672551999999996 0.20801979999999998 -15.604751099999998 ] [ 3.9303856999999995 3.1641824999999995 3.2892391999999995 ] [ 2.5588244999999996 -4.103617699999999 -5.628410199999999 ] [ 3.5220544999999994 -2.1399985999999998 5.374938299999999 ] [ 0.18622349999999996 -1.4230869999999998 -2.6757080999999996 ] [ -5.3070642999999995 -5.902076699999999 1.6986574999999997 ] [ -0.9442620999999999 2.3936010999999997 -0.5644368999999999 ] [ 5.197943199999999 2.3728273999999994 -0.16155309999999998 ] [ 8.302013599999999 -8.627721099999999 -2.0609237999999994 ] [ 1.3136299999999999 1.9579655999999999 10.371791699999998 ] [ -4.973828999999999 -0.5052373999999998 -0.6859937999999999 ] [ -2.3034569999999994 2.6740279999999994 0.2906619999999999 ] [ -0.4256771999999999 11.174437699999999 -9.115001499999998 ] [ 0.2875752999999999 -0.33654249999999997 2.3988013999999995 ] [ 6.531024399999999 2.3104413999999998 0.9975531999999999 ] [ 0.18170429999999999 -7.6677558999999995 -0.5597225999999998 ] [ 3.8727144999999994 -2.8458073999999995 -3.0562692999999994 ] [ -2.3304585999999996 1.0249012999999998 -11.079168299999997 ] [ -2.6423729999999996 2.1819120999999995 13.073441399999998 ] [ -3.6343051999999996 1.3335524999999997 2.7009424999999996 ] [ 1.2317248999999997 5.208481699999999 -4.380219599999999 ] [ 3.4091826999999997 -2.8988584999999993 -2.0895776999999995 ] [ -1.4295068999999998 -3.3907216999999994 0.5114243999999999 ] [ -1.6163160999999997 1.7092052999999998 3.4460179999999996 ] [ 0.29809749999999996 -0.5755095999999998 -2.5151757999999997 ] [ -0.8049490999999999 6.103678999999999 4.615664799999999 ] [ 3.5275976999999994 -2.1913934999999998 0.43819079999999994 ] [ 2.0814756999999995 1.0261895999999997 -4.819019399999999 ] [ -0.03914879999999999 1.5552041999999997 0.48690029999999995 ] [ -0.5770128999999999 4.303718199999999 3.9732641999999996 ] [ -4.4713449999999995 -0.30827809999999994 1.0425895999999997 ] [ -1.5005129999999998 -3.4741608999999998 -0.35662059999999995 ] [ -10.232357899999998 -1.5335347999999998 -6.027013999999999 ] [ -2.9826907999999994 0.5217857999999999 2.5011677999999997 ] [ -8.945834099999999 1.5177964999999998 4.440889199999999 ] [ 2.3450327999999994 5.279352699999999 -1.5991868999999999 ] [ -0.46541819999999995 -1.0674310999999999 -8.217451999999998 ] [ -2.0434898999999995 -1.9089226999999998 27.447128799999998 ] [ 3.1989835999999996 0.13616669999999997 7.157665399999999 ] [ 2.4357760999999996 -0.22256029999999996 0.24945349999999997 ] [ 1.1534430999999998 0.3902845999999999 -33.91291369999999 ] [ 2.0263449999999996 -4.186831799999999 6.398816499999999 ] [ 1.9520292999999997 3.5028911999999996 -1.8583130999999997 ] [ -2.4141344999999994 -0.23896849999999997 2.4444643999999998 ] [ 2.7328475999999995 0.7061808999999999 -7.2004361999999995 ] [ 3.2118107999999994 -3.3266248999999997 1.1887530999999998 ] [ 4.878470199999999 -2.5650466999999995 -0.4885479999999999 ] [ -0.41356209999999993 1.2658906999999997 -8.064513099999997 ] [ 9.346796899999998 -0.6990541999999998 8.270285899999998 ] [ -1.6969983999999998 -0.27702569999999993 15.733209299999999 ] [ 9.691550899999998 1.0249830999999998 2.7265328999999996 ] [ -3.8820194999999997 -1.0121942999999998 -0.37040739999999994 ] [ 0.6662702999999999 1.9470463999999998 -16.376178199999995 ] [ 1.5072144999999997 -2.4507653999999994 1.4685857999999998 ] [ -1.6363754999999998 -0.5342951999999999 1.0602967999999997 ] [ -4.605689299999999 1.1935379999999998 0.29880309999999993 ] [ -6.492986899999999 -2.4522680999999995 -2.5929649999999995 ] [ -3.7709199999999994 3.0193592999999996 -1.5483836999999998 ] [ -0.2717917999999999 0.8086238999999998 0.9396402999999999 ] [ 0.9795048999999999 -4.362319299999999 1.4305539999999999 ] [ -2.2773871999999997 0.9318879999999999 -2.5696540999999997 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ -2.4624858854872148e-09 -1.8645654217855068e-09 3.003302691123539e-08 ] [ -7.549497475347492e-09 -5.885807352314687e-10 2.8221719763376005e-09 ] [ 1.5859464244799164e-09 2.902516167785135e-09 -4.477140650863227e-09 ] [ -3.472325641354996e-09 3.332844629693532e-10 -2.5001567591805796e-08 ] [ 6.297172131147733e-09 5.0695792672117045e-09 5.269942189876852e-09 ] [ 4.099688824406732e-09 -6.574720393808821e-09 -9.017707309007265e-09 ] [ 5.642953423574552e-09 -3.428655753712712e-09 8.611600553451681e-09 ] [ 2.983629404016989e-10 -2.2800367395491575e-09 -4.2869569972245346e-09 ] [ -8.502854416595566e-09 -9.456169380815827e-09 2.7215493556688546e-09 ] [ -1.5128746729917711e-09 3.834971753536697e-09 -9.043276125473944e-10 ] [ 8.328023139899187e-09 3.801688616794971e-09 -2.588366019702654e-10 ] [ 1.330129220507022e-08 -1.3823133151088776e-08 -3.301963956814488e-09 ] [ 2.1046672917214196e-09 3.13700673449579e-09 1.6617442314455133e-08 ] [ -7.968952605311585e-09 -8.094795569029114e-10 -1.099083237428869e-09 ] [ -3.690544982823737e-09 4.284265180261751e-09 4.656918647917079e-10 ] [ -6.820100634665446e-10 1.79034229810287e-08 -1.4603842422174948e-08 ] [ 4.6074642617554006e-10 -5.392005298479449e-10 3.843303552686487e-09 ] [ 1.0463854689763868e-08 3.7017352253062473e-09 1.5982564282119286e-09 ] [ 2.9112238375732615e-10 -1.228509933819564e-08 -8.967744712417281e-10 ] [ 6.204772682052992e-09 -4.559486121144291e-09 -4.896683259671535e-09 ] [ -3.733806315424352e-09 1.6420729150162239e-09 -1.77507845744135e-08 ] [ -4.233548278912481e-09 3.4958085840618704e-09 2.0945962337048246e-08 ] [ -5.822798872264696e-09 2.1365866557122845e-09 4.327386963277544e-09 ] [ 1.973440854295986e-09 8.344907678356596e-09 -7.017885494908825e-09 ] [ 5.462112862977031e-09 -4.644483353972288e-09 -3.347872565867461e-09 ] [ -2.290322553321774e-09 -5.432535080136757e-09 8.193922237374695e-10 ] [ -2.5896238885780068e-09 2.73844879436896e-09 5.521129519943412e-09 ] [ 4.776048491538149e-10 -9.220680337626861e-10 -4.029755897162257e-09 ] [ -1.2896706395793291e-09 9.779171875236484e-09 7.395110292936282e-09 ] [ 5.651834609092141e-09 -3.5109994615994787e-09 7.020590609937671e-10 ] [ 3.334891730778793e-09 1.644136999173806e-09 -7.720920281472699e-09 ] [ -6.272329260913918e-11 2.491711830338662e-09 7.801002837475901e-10 ] [ -9.244765858965785e-10 6.8953167393605365e-09 6.3658710619487025e-09 ] [ -7.163884481552729e-09 -4.939159685939153e-10 1.6704126959714059e-09 ] [ -2.4040868676132415e-09 -5.56621941673641e-09 -5.713691925230603e-10 ] [ -1.6394044738105306e-08 -2.4569936239858626e-09 -9.656341003590875e-09 ] [ -4.778797506206766e-09 8.35993016712997e-10 4.007312606873185e-09 ] [ -1.4332806366660417e-08 2.4317780874669807e-09 7.115088910422951e-09 ] [ 3.757156758123594e-09 8.458455538584809e-09 -2.5621798845788945e-09 ] [ -7.456821650783387e-10 -1.7102131668249171e-09 -1.3165809585416565e-08 ] [ -3.2740317695949958e-09 -3.0584313460521914e-09 4.3975148433748456e-08 ] [ 5.125336776469202e-09 2.1816310506888776e-10 1.1467844257870263e-08 ] [ 3.9025435530756465e-09 -3.565809123160301e-10 3.9966856896951893e-10 ] [ 1.848019583468525e-09 6.253048667300363e-10 -5.433447792099847e-08 ] [ 3.2465626114227294e-09 -6.70804408044816e-09 1.025203428155366e-08 ] [ 3.127495733343376e-09 5.6122504320842205e-09 -2.977345827476105e-09 ] [ -3.867869887233272e-09 -3.82869746962029e-10 3.9164637443248295e-09 ] [ 4.378504569002977e-09 1.1314265373570905e-09 -1.153637063424775e-08 ] [ 5.145888216588846e-09 -5.329840684862586e-09 1.9045924404150652e-09 ] [ 7.816170964105305e-09 -4.109657887858807e-09 -7.827401901874318e-10 ] [ -6.625995333279713e-10 2.0281805007379035e-09 -1.2920774453406901e-08 ] [ 1.497521959592363e-08 -1.1200083051395625e-09 1.3250458825479656e-08 ] [ -2.7188911844153853e-09 -4.438441035574937e-10 2.5207380318291494e-08 ] [ 1.5527576399201667e-08 1.6422039730648852e-09 4.368387304212258e-09 ] [ -6.219680935632363e-09 -1.6217140565279858e-09 -5.934580813406915e-10 ] [ 1.0674827065881699e-09 3.1195122473938174e-09 -2.623753006626017e-08 ] [ 2.4148238543259926e-09 -3.926559059295662e-09 2.352933853784197e-09 ] [ -2.6217625905500664e-09 -8.560352850983566e-10 1.6987827580649707e-09 ] [ -7.379127779923815e-09 1.9122586953910917e-09 4.787353449867653e-10 ] [ -1.0402911896048094e-08 -3.928966650123574e-09 -4.154387935779809e-09 ] [ -6.041679912683279e-09 4.837546920110596e-09 -2.4807841846064656e-09 ] [ -4.354584712728011e-10 1.2955583182739524e-09 1.50546973302475e-09 ] [ 1.5693398636685064e-09 -6.989206052507235e-09 2.292000192475236e-09 ] [ -3.6487765584106844e-09 1.4930491791049918e-09 -4.117039756482299e-09 ] ] } "unrelaxed-potential-energy" { "source-value" -193.96127 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.107602146949652e-17 } }