{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.381 0.646093 ] [ 0.75 0.881 0.853907 ] [ 0.25 0.119 0.146093 ] [ 0.25 0.619 0.353907 ] [ 0.25 0.833364 0.624176 ] [ 0.75 0.392749 0.29871 ] [ 0.75 0.420736 0.78898 ] [ 0.965826 0.262541 0.606812 ] [ 0.25 0.107251 0.79871 ] [ 0.034174 0.237459 0.106812 ] [ 0.25 0.079264 0.28898 ] [ 0.25 0.594545 0.973458 ] [ 0.75 0.086802 0.922121 ] [ 0.034174 0.737459 0.393188 ] [ 0.25 0.413198 0.422121 ] [ 0.75 0.920736 0.71102 ] [ 0.965826 0.762541 0.893188 ] [ 0.75 0.666636 0.124176 ] [ 0.25 0.333364 0.875824 ] [ 0.534174 0.762541 0.893188 ] [ 0.75 0.405455 0.026542 ] [ 0.534174 0.262541 0.606812 ] [ 0.25 0.607251 0.70129 ] [ 0.75 0.586802 0.577879 ] [ 0.75 0.166636 0.375824 ] [ 0.75 0.892749 0.20129 ] [ 0.25 0.094545 0.526542 ] [ 0.465826 0.237459 0.106812 ] [ 0.75 0.905455 0.473458 ] [ 0.25 0.913198 0.077879 ] [ 0.25 0.579264 0.21102 ] [ 0.465826 0.737459 0.393188 ] ] } "species" { "source-value" [ "P" "P" "P" "P" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.34261844 "source-unit" "angstrom" } "b" { "source-value" 9.39783289 "source-unit" "angstrom" } "c" { "source-value" 15.13122886 "source-unit" "angstrom" } }