{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcm" } "basis-atom-coordinates" { "source-value" [ [ 0.467773 0.116372 0.579283 ] [ 0.467773 0.383628 0.420717 ] [ 0.532227 0.616372 0.920717 ] [ 0.532227 0.883628 0.079283 ] [ 0.532227 0.883628 0.420717 ] [ 0.532227 0.616372 0.579283 ] [ 0.467773 0.383628 0.079283 ] [ 0.467773 0.116372 0.920717 ] [ 0.680939 0.290122 0.629797 ] [ 0.680939 0.209878 0.370203 ] [ 0.319061 0.790122 0.870203 ] [ 0.319061 0.709878 0.129797 ] [ 0.319061 0.709878 0.370203 ] [ 0.319061 0.790122 0.629797 ] [ 0.680939 0.209878 0.129797 ] [ 0.680939 0.290122 0.870203 ] [ 0.133994 0.0362 0.75 ] [ 0.133994 0.4638 0.25 ] [ 0.866006 0.5362 0.75 ] [ 0.866006 0.9638 0.25 ] [ 0.161896 0.24537 0.25 ] [ 0.161896 0.25463 0.75 ] [ 0.838104 0.74537 0.25 ] [ 0.838104 0.75463 0.75 ] [ 0 0 0.5 ] [ 0 0.5 0.5 ] [ 0 0.5 0 ] [ 0 0 0 ] [ 0.075157 0.25 0.5 ] [ 0.924843 0.75 0 ] [ 0.924843 0.75 0.5 ] [ 0.075157 0.25 0 ] [ 0.333234 0.442848 0.75 ] [ 0.333234 0.057152 0.25 ] [ 0.666766 0.942848 0.75 ] [ 0.666766 0.557152 0.25 ] [ 0.855655 0.35843 0.75 ] [ 0.855655 0.14157 0.25 ] [ 0.144345 0.85843 0.75 ] [ 0.144345 0.64157 0.25 ] [ 0.283732 0.969605 0.552702 ] [ 0.283732 0.530395 0.447298 ] [ 0.716268 0.469605 0.947298 ] [ 0.716268 0.030395 0.052702 ] [ 0.716268 0.030395 0.447298 ] [ 0.716268 0.469605 0.552702 ] [ 0.283732 0.530395 0.052702 ] [ 0.283732 0.969605 0.947298 ] ] } "species" { "source-value" [ "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.63681093 "source-unit" "angstrom" } "b" { "source-value" 11.97066231 "source-unit" "angstrom" } "c" { "source-value" 14.86016625 "source-unit" "angstrom" } }