{ "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 ] [ 0.775832 0 0.5 ] [ 0 0.775832 0.5 ] [ 0 0.224168 0.5 ] [ 0.224168 0 0.5 ] [ 0.344497 0 0 ] [ 0.655503 0 0 ] [ 0 0.655503 0 ] [ 0 0.344497 0 ] [ 0.275832 0.5 0 ] [ 0.5 0.275832 0 ] [ 0.5 0.724168 0 ] [ 0.724168 0.5 0 ] [ 0.844497 0.5 0.5 ] [ 0.155503 0.5 0.5 ] [ 0.5 0.155503 0.5 ] [ 0.5 0.844497 0.5 ] [ 0.75 0.75 0.25 ] [ 0.75 0.25 0.75 ] [ 0.75 0.25 0.25 ] [ 0.75 0.75 0.75 ] [ 0.25 0.25 0.75 ] [ 0.25 0.75 0.25 ] [ 0.25 0.75 0.75 ] [ 0.25 0.25 0.25 ] ] } "species" { "source-value" [ "Th" "Th" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.01681943607 "source-unit" "angstrom" } "c" { "source-value" 5.02549786904 "source-unit" "angstrom" } }