{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.75 ] [ 0.5 0.5 0.75 ] [ 0.5 0.5 0.25 ] [ 0 0 0.25 ] [ 0.661908 0.838092 0 ] [ 0.161908 0.661908 0 ] [ 0.838092 0.338092 0 ] [ 0.338092 0.161908 0 ] [ 0.161908 0.338092 0.5 ] [ 0.661908 0.161908 0.5 ] [ 0.338092 0.838092 0.5 ] [ 0.838092 0.661908 0.5 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0.352289 0.852289 0.135373 ] [ 0.352289 0.852289 0.864627 ] [ 0.647711 0.147711 0.864627 ] [ 0.852289 0.647711 0.864627 ] [ 0.147711 0.352289 0.864627 ] [ 0.147711 0.352289 0.135373 ] [ 0.852289 0.647711 0.135373 ] [ 0.647711 0.147711 0.135373 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.852289 0.352289 0.635373 ] [ 0.852289 0.352289 0.364627 ] [ 0.147711 0.647711 0.364627 ] [ 0.352289 0.147711 0.364627 ] [ 0.647711 0.852289 0.364627 ] [ 0.647711 0.852289 0.635373 ] [ 0.352289 0.147711 0.635373 ] [ 0.147711 0.647711 0.635373 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Fe" "Fe" "Fe" "Fe" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.89785391104 "source-unit" "angstrom" } "c" { "source-value" 13.5148685527 "source-unit" "angstrom" } }