{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/nmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.422079 ] [ 0.858292 0 0.852384 ] [ 0 0.5 0.079943 ] [ 0 0.141708 0.147616 ] [ 0 0.858292 0.147616 ] [ 0.641708 0.5 0.147616 ] [ 0.5 0 0.920057 ] [ 0.141708 0 0.852384 ] [ 0.358292 0.5 0.147616 ] [ 0.25 0.75 0 ] [ 0.5 0.358292 0.852384 ] [ 0 0.5 0.577921 ] [ 0.75 0.25 0 ] [ 0.5 0.641708 0.852384 ] [ 0.75 0.75 0 ] [ 0.25 0.25 0 ] [ 0.66511 0.16511 0.653078 ] [ 0.5 0.237078 0.192188 ] [ 0 0 0.5 ] [ 0.16511 0.66511 0.346922 ] [ 0.237078 0.5 0.807812 ] [ 0.66511 0.83489 0.653078 ] [ 0 0.262922 0.807812 ] [ 0.737078 0 0.192188 ] [ 0.5 0.762922 0.192188 ] [ 0.262922 0 0.192188 ] [ 0.33489 0.83489 0.653078 ] [ 0.762922 0.5 0.807812 ] [ 0.5 0.5 0.5 ] [ 0 0.737078 0.807812 ] [ 0.16511 0.33489 0.346922 ] [ 0.83489 0.33489 0.346922 ] [ 0.33489 0.16511 0.653078 ] [ 0.83489 0.66511 0.346922 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.32017201 "source-unit" "angstrom" } "c" { "source-value" 7.48178674 "source-unit" "angstrom" } }