{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcab" } "basis-atom-coordinates" { "source-value" [ [ 0.58923 0.297394 0.626245 ] [ 0.08923 0.702606 0.873755 ] [ 0.91077 0.797394 0.373755 ] [ 0.41077 0.202606 0.126245 ] [ 0.41077 0.702606 0.373755 ] [ 0.91077 0.297394 0.126245 ] [ 0.08923 0.202606 0.626245 ] [ 0.58923 0.797394 0.873755 ] [ 0.778063 0.445276 0.562652 ] [ 0.278063 0.554724 0.937348 ] [ 0.721937 0.945276 0.437348 ] [ 0.221937 0.054724 0.062652 ] [ 0.221937 0.554724 0.437348 ] [ 0.721937 0.445276 0.062652 ] [ 0.278063 0.054724 0.562652 ] [ 0.778063 0.945276 0.937348 ] [ 0.777404 0.903469 0.695583 ] [ 0.277404 0.096531 0.804417 ] [ 0.722596 0.403469 0.304417 ] [ 0.222596 0.596531 0.195583 ] [ 0.222596 0.096531 0.304417 ] [ 0.722596 0.903469 0.195583 ] [ 0.277404 0.596531 0.695583 ] [ 0.777404 0.403469 0.804417 ] [ 0.934758 0.809113 0.60383 ] [ 0.434758 0.190887 0.89617 ] [ 0.565242 0.309113 0.39617 ] [ 0.065242 0.690887 0.10383 ] [ 0.065242 0.190887 0.39617 ] [ 0.565242 0.809113 0.10383 ] [ 0.434758 0.690887 0.60383 ] [ 0.934758 0.309113 0.89617 ] [ 0.775191 0.351828 0.61025 ] [ 0.275191 0.648172 0.88975 ] [ 0.724809 0.851828 0.38975 ] [ 0.224809 0.148172 0.11025 ] [ 0.224809 0.648172 0.38975 ] [ 0.724809 0.351828 0.11025 ] [ 0.275191 0.148172 0.61025 ] [ 0.775191 0.851828 0.88975 ] [ 0.758328 0.835627 0.638237 ] [ 0.258328 0.164373 0.861763 ] [ 0.741672 0.335627 0.361763 ] [ 0.241672 0.664373 0.138237 ] [ 0.241672 0.164373 0.361763 ] [ 0.741672 0.835627 0.138237 ] [ 0.258328 0.664373 0.638237 ] [ 0.758328 0.335627 0.861763 ] [ 0.514564 0.899647 0.712571 ] [ 0.29699 0.773438 0.541334 ] [ 0.70301 0.726562 0.041334 ] [ 0.20301 0.273438 0.458666 ] [ 0.20301 0.773438 0.041334 ] [ 0.70301 0.226562 0.458666 ] [ 0.29699 0.273438 0.958666 ] [ 0.79699 0.726562 0.541334 ] [ 0.042111 0.970184 0.930035 ] [ 0.014564 0.600353 0.712571 ] [ 0.985436 0.899647 0.212571 ] [ 0.485436 0.100353 0.287429 ] [ 0.485436 0.600353 0.212571 ] [ 0.985436 0.399647 0.287429 ] [ 0.014564 0.100353 0.787429 ] [ 0.79699 0.226562 0.958666 ] [ 0.081782 0.404435 0.826387 ] [ 0.581782 0.595565 0.673613 ] [ 0.418218 0.904435 0.173613 ] [ 0.918218 0.095565 0.326387 ] [ 0.918218 0.595565 0.173613 ] [ 0.418218 0.404435 0.326387 ] [ 0.581782 0.095565 0.826387 ] [ 0.081782 0.904435 0.673613 ] [ 0.470417 0.912818 0.942405 ] [ 0.970417 0.087182 0.557595 ] [ 0.029583 0.412818 0.057595 ] [ 0.529583 0.587182 0.442405 ] [ 0.529583 0.087182 0.057595 ] [ 0.029583 0.912818 0.442405 ] [ 0.970417 0.587182 0.942405 ] [ 0.470417 0.412818 0.557595 ] [ 0.69992 0.19939 0.687254 ] [ 0.19992 0.80061 0.812746 ] [ 0.80008 0.69939 0.312746 ] [ 0.30008 0.30061 0.187254 ] [ 0.30008 0.80061 0.312746 ] [ 0.80008 0.19939 0.187254 ] [ 0.19992 0.30061 0.687254 ] [ 0.69992 0.69939 0.812746 ] [ 0.042111 0.470184 0.569965 ] [ 0.542111 0.529816 0.930035 ] [ 0.457889 0.970184 0.430035 ] [ 0.957889 0.029816 0.069965 ] [ 0.957889 0.529816 0.430035 ] [ 0.457889 0.470184 0.069965 ] [ 0.542111 0.029816 0.569965 ] [ 0.514564 0.399647 0.787429 ] ] } "species" { "source-value" [ "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.37821298 "source-unit" "angstrom" } "b" { "source-value" 13.36754496 "source-unit" "angstrom" } "c" { "source-value" 26.28343994 "source-unit" "angstrom" } }