{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcn" } "basis-atom-coordinates" { "source-value" [ [ 0 0.782405 0.75 ] [ 0.5 0.717595 0.25 ] [ 0 0.217595 0.25 ] [ 0.5 0.282405 0.75 ] [ 0.401289 0.715299 0.603279 ] [ 0.098711 0.784701 0.103279 ] [ 0.901289 0.784701 0.396721 ] [ 0.598711 0.715299 0.896721 ] [ 0.598711 0.284701 0.396721 ] [ 0.901289 0.215299 0.896721 ] [ 0.098711 0.215299 0.603279 ] [ 0.401289 0.284701 0.103279 ] [ 0.254718 0.850955 0.535509 ] [ 0.245282 0.649045 0.035509 ] [ 0.754718 0.649045 0.464491 ] [ 0.745282 0.850955 0.964491 ] [ 0.745282 0.149045 0.464491 ] [ 0.754718 0.350955 0.964491 ] [ 0.245282 0.350955 0.535509 ] [ 0.254718 0.149045 0.035509 ] [ 0.718963 0.551076 0.635144 ] [ 0.781037 0.948924 0.135144 ] [ 0.218963 0.948924 0.364856 ] [ 0.281037 0.551076 0.864856 ] [ 0.281037 0.448924 0.364856 ] [ 0.218963 0.051076 0.864856 ] [ 0.781037 0.051076 0.635144 ] [ 0.718963 0.448924 0.135144 ] [ 0.261983 0.786549 0.605522 ] [ 0.238017 0.713451 0.105522 ] [ 0.761983 0.713451 0.394478 ] [ 0.738017 0.786549 0.894478 ] [ 0.738017 0.213451 0.394478 ] [ 0.761983 0.286549 0.894478 ] [ 0.238017 0.286549 0.605522 ] [ 0.261983 0.213451 0.105522 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 5.89855139 "source-unit" "angstrom" } "b" { "source-value" 7.60072141 "source-unit" "angstrom" } "c" { "source-value" 12.12593566 "source-unit" "angstrom" } }