{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.085039 ] [ 0.5 0.5 0.914961 ] [ 0 0 0.585039 ] [ 0 0 0.414961 ] [ 0 0 0.20051 ] [ 0 0 0.79949 ] [ 0.5 0.5 0.70051 ] [ 0.5 0.5 0.29949 ] [ 0 0.5 0.076362 ] [ 0.5 0 0.75 ] [ 0.5 0 0.923638 ] [ 0.5 0.5 0 ] [ 0 0.5 0.923638 ] [ 0.5 0.5 0.839343 ] [ 0.5 0 0.076362 ] [ 0 0.5 0.75 ] [ 0.5 0.5 0.160657 ] [ 0.5 0 0.576362 ] [ 0 0.5 0.25 ] [ 0 0.5 0.423638 ] [ 0 0 0.5 ] [ 0.5 0 0.423638 ] [ 0 0 0.339343 ] [ 0 0.5 0.576362 ] [ 0.5 0 0.25 ] [ 0 0 0.660657 ] ] } "species" { "source-value" [ "Sr" "Sr" "Ta" "Ta" "Ta" "Ta" "Bi" "Bi" "Bi" "Bi" "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" 3.93663203268 "source-unit" "angstrom" } "c" { "source-value" 25.1701803828 "source-unit" "angstrom" } }