{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.923728 0.972501 0.75 ] [ 0.423728 0.527499 0.25 ] [ 0.576272 0.472501 0.75 ] [ 0.076272 0.027499 0.25 ] [ 0.744751 0.902858 0.907885 ] [ 0.244751 0.597142 0.092115 ] [ 0.755249 0.402858 0.592115 ] [ 0.255249 0.097142 0.407885 ] [ 0.851338 0.190076 0.25 ] [ 0.351338 0.309924 0.75 ] [ 0.648662 0.690076 0.25 ] [ 0.148662 0.809924 0.75 ] [ 0.744751 0.902858 0.592115 ] [ 0.244751 0.597142 0.407885 ] [ 0.755249 0.402858 0.907885 ] [ 0.255249 0.097142 0.092115 ] ] } "species" { "source-value" [ "P" "P" "P" "P" "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" 6.52315213 "source-unit" "angstrom" } "b" { "source-value" 8.98753332 "source-unit" "angstrom" } "c" { "source-value" 10.0744852 "source-unit" "angstrom" } }