{ "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" [ [ 0.5 0.5 0 ] [ 0.5 0.5 0.872224 ] [ 0.5 0.5 0.127776 ] [ 0 0 0.5 ] [ 0 0 0.372224 ] [ 0 0 0.627776 ] [ 0 0 0.788651 ] [ 0 0 0.211349 ] [ 0 0 0.933381 ] [ 0 0 0.066619 ] [ 0.5 0.5 0.288651 ] [ 0.5 0.5 0.711349 ] [ 0.5 0.5 0.433381 ] [ 0.5 0.5 0.566619 ] [ 0.5 0.5 0.0596 ] [ 0 0.5 0.884617 ] [ 0.5 0 0.115383 ] [ 0 0.5 0.115383 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.5 0 0.25 ] [ 0.5 0.5 0.181789 ] [ 0.5 0.5 0.9404 ] [ 0.5 0 0.75 ] [ 0.5 0.5 0.818211 ] [ 0.5 0 0.884617 ] [ 0 0 0.5596 ] [ 0.5 0 0.384617 ] [ 0 0.5 0.615383 ] [ 0.5 0 0.615383 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0 0.5 0.75 ] [ 0 0 0.681789 ] [ 0 0 0.4404 ] [ 0 0.5 0.25 ] [ 0 0 0.318211 ] [ 0 0.5 0.384617 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "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" 3.83810588607 "source-unit" "angstrom" } "c" { "source-value" 33.2418374986 "source-unit" "angstrom" } }