{ "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 0.776007 0.5 ] [ 0.776007 0 0.5 ] [ 0.223993 0 0.5 ] [ 0 0.223993 0.5 ] [ 0 0.345555 0 ] [ 0 0.654445 0 ] [ 0.654445 0 0 ] [ 0.345555 0 0 ] [ 0.5 0.276007 0 ] [ 0.276007 0.5 0 ] [ 0.723993 0.5 0 ] [ 0.5 0.723993 0 ] [ 0.5 0.845555 0.5 ] [ 0.5 0.154445 0.5 ] [ 0.154445 0.5 0.5 ] [ 0.845555 0.5 0.5 ] [ 0.75 0.75 0.75 ] [ 0.25 0.75 0.25 ] [ 0.25 0.75 0.75 ] [ 0.75 0.75 0.25 ] [ 0.25 0.25 0.25 ] [ 0.75 0.25 0.75 ] [ 0.75 0.25 0.25 ] [ 0.25 0.25 0.75 ] ] } "species" { "source-value" [ "Th" "Th" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.80113997698 "source-unit" "angstrom" } "c" { "source-value" 5.04109356967 "source-unit" "angstrom" } }