{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "F-43m" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.25 0.25 ] [ 0.75 0.75 0.75 ] [ 0.25 0.25 0.75 ] [ 0.25 0.75 0.25 ] [ 0.75 0.25 0.75 ] [ 0.75 0.75 0.25 ] [ 0.25 0.25 0.25 ] [ 0.25 0.75 0.75 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.743793 0 0 ] [ 0 0 0.256207 ] [ 0.5 0.243793 0 ] [ 0.5 0.756207 0 ] [ 0 0 0.743793 ] [ 0.256207 0 0 ] [ 0.743793 0.5 0.5 ] [ 0 0.5 0.756207 ] [ 0.5 0.743793 0.5 ] [ 0.5 0.256207 0.5 ] [ 0 0.5 0.243793 ] [ 0.256207 0.5 0.5 ] [ 0.243793 0 0.5 ] [ 0.5 0 0.756207 ] [ 0 0.243793 0.5 ] [ 0 0.756207 0.5 ] [ 0.5 0 0.243793 ] [ 0.756207 0 0.5 ] [ 0.243793 0.5 0 ] [ 0.5 0.5 0.256207 ] [ 0 0.743793 0 ] [ 0 0.256207 0 ] [ 0.5 0.5 0.743793 ] [ 0.756207 0.5 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "Ta" "Ta" "Ta" "Ta" "Zn" "Zn" "Zn" "Zn" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 8.16452377037 "source-unit" "angstrom" } }