{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/n" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.5 0 0.620971 ] [ 0 0.5 0.379029 ] [ 0.843084 0.046842 0.149358 ] [ 0.546842 0.656916 0.149358 ] [ 0.453158 0.343084 0.149358 ] [ 0.156916 0.953158 0.149358 ] [ 0.656916 0.453158 0.850642 ] [ 0.953158 0.843084 0.850642 ] [ 0.046842 0.156916 0.850642 ] [ 0.343084 0.546842 0.850642 ] [ 0.5 0 0.904986 ] [ 0 0.5 0.095014 ] [ 0.5 0 0.331638 ] [ 0 0.5 0.668362 ] [ 0.704147 0.088242 0.61783 ] [ 0.588242 0.795853 0.61783 ] [ 0.411758 0.204147 0.61783 ] [ 0.295853 0.911758 0.61783 ] [ 0.795853 0.411758 0.38217 ] [ 0.911758 0.704147 0.38217 ] [ 0.088242 0.295853 0.38217 ] [ 0.204147 0.588242 0.38217 ] ] } "species" { "source-value" [ "P" "P" "P" "P" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 9.75102255 "source-unit" "angstrom" } "c" { "source-value" 7.5976337 "source-unit" "angstrom" } }