{ "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" [ 10.5015 0 0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.51291 9.05218 0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ 0.313427 -0.139384 10.3021 ] } "unrelaxed-configuration-positions" { "source-unit" "angstrom" "source-value" [ [ 0.0783557 -0.0440655 0.233594 ] [ -0.075441 0.0140084 2.92689 ] [ 0.15797 -0.0496886 5.18133 ] [ 0.143362 -0.0321956 7.74544 ] [ -1.34723 1.81386 -0.0667043 ] [ -1.29804 2.22348 2.74465 ] [ -1.37329 2.43691 5.39412 ] [ -1.23419 2.11129 7.9435 ] [ -2.78298 4.50314 0.0515866 ] [ -2.71713 4.54462 2.60305 ] [ -2.79548 4.57615 5.66473 ] [ -2.68168 4.3709 7.44461 ] [ -4.19539 6.75541 -0.0772446 ] [ -3.97338 6.78481 2.8886 ] [ -4.03251 6.60917 5.72579 ] [ -4.02233 6.40246 8.07686 ] [ 2.66561 0.088017 -0.466569 ] [ 2.71712 0.0907191 2.55381 ] [ 2.73497 -0.250154 5.32496 ] [ 2.84625 0.0181634 7.72048 ] [ 1.08513 2.27456 -0.0131017 ] [ 1.05402 2.39973 2.77658 ] [ 1.30514 2.3685 5.09661 ] [ 1.3738 2.20512 8.09187 ] [ -0.152488 4.54806 0.38349 ] [ 0.0968205 4.43326 2.41994 ] [ 0.0778554 4.4539 5.1735 ] [ 0.153902 4.56104 7.74119 ] [ -1.6707 6.87679 0.13995 ] [ -1.39051 6.76572 2.62611 ] [ -1.50636 6.92742 5.04905 ] [ -1.30413 6.71417 7.79889 ] [ 5.25109 0.338543 -0.329879 ] [ 5.04484 0.432004 2.48232 ] [ 5.29846 0.19401 5.16063 ] [ 5.5081 0.0737722 7.63778 ] [ 3.82793 2.38249 -0.579268 ] [ 4.05884 2.52604 2.79952 ] [ 3.63239 2.50396 4.9627 ] [ 4.1449 2.1942 7.55721 ] [ 2.41772 4.6623 -0.0103564 ] [ 2.7966 4.50916 2.67524 ] [ 2.6089 4.52499 4.98789 ] [ 2.88498 4.74777 7.56459 ] [ 1.05841 6.92261 0.360415 ] [ 1.19913 6.89458 2.66084 ] [ 1.27437 6.87336 4.91646 ] [ 1.1295 7.14029 7.41261 ] [ 7.96884 0.204129 -0.266294 ] [ 7.95032 0.175673 2.07345 ] [ 8.14606 0.0984968 5.10039 ] [ 8.25443 0.339281 7.19867 ] [ 6.63153 2.43936 0.143906 ] [ 6.4352 2.3573 2.31655 ] [ 6.50476 2.22039 4.97742 ] [ 6.64975 2.15079 7.18275 ] [ 5.10129 4.68145 -0.110294 ] [ 5.15127 4.78479 2.5695 ] [ 5.60589 4.61737 5.17878 ] [ 5.43397 4.61124 7.29855 ] [ 3.82373 7.05323 -0.0794477 ] [ 3.8528 6.94235 2.49944 ] [ 3.95984 6.94 4.89966 ] [ 3.94133 6.82062 7.7087 ] ] } "unrelaxed-configuration-forces" { "source-unit" "eV/angstrom" "source-value" [ [ 1.344633 0.025484 0.114219 ] [ 0.558188 0.186033 -2.107978 ] [ 0.961756 0.681466 1.734376 ] [ 0.882193 -0.123074 -0.033634 ] [ 2.484317 5.678015 1.412905 ] [ -0.970444 0.342092 0.120743 ] [ 0.05989 -0.103981 -0.970492 ] [ 1.355971 2.701281 -0.153625 ] [ 0.784514 0.776784 0.059214 ] [ 0.422683 -0.131495 -0.352203 ] [ 2.932662 1.256168 -14.929255 ] [ 2.413515 -1.927589 15.547014 ] [ 0.872925 0.519693 2.855288 ] [ 0.070646 0.596599 -0.151644 ] [ 0.278123 2.773487 -1.251197 ] [ 0.828805 1.698783 -1.516894 ] [ -0.131318 -0.21281 4.240289 ] [ -0.995342 -0.154311 0.131725 ] [ -0.62568 1.357102 -0.663908 ] [ -0.364944 0.014027 -3.194654 ] [ 0.831224 0.388858 2.405785 ] [ 1.608098 -1.549403 -0.995435 ] [ -0.759586 -0.928052 0.832036 ] [ -0.044007 0.30447 -2.781852 ] [ -0.679647 0.396399 -5.392277 ] [ -0.278786 1.331641 4.839478 ] [ -0.088633 0.797365 0.331391 ] [ 0.19252 0.048501 -0.284027 ] [ 0.485145 0.210005 -0.59722 ] [ -0.068158 0.077143 -0.281863 ] [ 0.907917 -1.490513 0.482467 ] [ 0.001994 -0.166972 0.134003 ] [ 0.279234 -0.305928 1.444298 ] [ 0.824367 -1.868598 -0.179128 ] [ -0.214784 -0.776227 -0.715572 ] [ -0.60625 0.034839 -0.341939 ] [ -0.091086 0.671785 2.968541 ] [ -0.395326 -0.102529 -1.724894 ] [ 1.391984 -1.645214 2.481376 ] [ -0.568362 0.879763 -2.586879 ] [ 0.326442 0.081782 -0.166719 ] [ -1.426241 0.665689 -1.651262 ] [ -0.387318 1.969988 1.485025 ] [ -0.955923 -1.015304 0.351517 ] [ -0.214816 -0.125199 -1.528846 ] [ 0.087145 0.214499 -0.782628 ] [ -0.209387 0.300197 2.000462 ] [ 1.119585 -1.378118 -0.151327 ] [ -3.850249 -4.890567 -1.075971 ] [ -0.438076 -0.223018 1.469989 ] [ -0.727725 -0.628086 -3.397549 ] [ -1.202957 -2.557642 3.012965 ] [ -0.608041 -0.408832 -2.316055 ] [ 0.580396 0.397254 2.67997 ] [ 0.414686 0.410863 -2.13685 ] [ -0.292618 0.805953 2.182167 ] [ -0.603702 -0.819499 0.618777 ] [ 0.913842 -0.292294 -0.497083 ] [ -3.540477 -1.434567 -4.647857 ] [ -2.49145 -1.967032 3.227583 ] [ -1.243471 -1.047225 0.050351 ] [ -0.375998 -0.26473 -0.523219 ] [ -0.55877 -0.806128 0.765889 ] [ -0.20583 0.750927 0.102093 ] ] } "unrelaxed-potential-energy" { "source-unit" "eV" "source-value" -250.96941 } }