{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbca" } "basis-atom-coordinates" { "source-value" [ [ 0.155638 0.293731 0.627041 ] [ 0.655638 0.206269 0.372959 ] [ 0.844362 0.793731 0.872959 ] [ 0.344362 0.706269 0.127041 ] [ 0.844362 0.706269 0.372959 ] [ 0.344362 0.793731 0.627041 ] [ 0.155638 0.206269 0.127041 ] [ 0.655638 0.293731 0.872959 ] [ 0.66597 0.395866 0.61528 ] [ 0.33403 0.604134 0.38472 ] [ 0.83403 0.895866 0.61528 ] [ 0.66597 0.104134 0.11528 ] [ 0.16597 0.395866 0.88472 ] [ 0.16597 0.104134 0.38472 ] [ 0.33403 0.895866 0.88472 ] [ 0.83403 0.604134 0.11528 ] [ 0.920304 0.56113 0.21249 ] [ 0.420304 0.93887 0.78751 ] [ 0.079696 0.06113 0.28751 ] [ 0.420304 0.56113 0.28751 ] [ 0.579696 0.43887 0.71249 ] [ 0.079696 0.43887 0.78751 ] [ 0.579696 0.06113 0.21249 ] [ 0.920304 0.93887 0.71249 ] [ 0.742971 0.627255 0.016626 ] [ 0.242971 0.872745 0.983374 ] [ 0.257029 0.127255 0.483374 ] [ 0.757029 0.372745 0.516626 ] [ 0.257029 0.372745 0.983374 ] [ 0.757029 0.127255 0.016626 ] [ 0.742971 0.872745 0.516626 ] [ 0.242971 0.627255 0.483374 ] ] } "species" { "source-value" [ "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.92223782 "source-unit" "angstrom" } "b" { "source-value" 7.26954552 "source-unit" "angstrom" } "c" { "source-value" 10.65459448 "source-unit" "angstrom" } }