{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mbm" } "basis-atom-coordinates" { "source-value" [ [ 0.190499 0.690499 0.5 ] [ 0.690499 0.809501 0.5 ] [ 0.309501 0.190499 0.5 ] [ 0.809501 0.309501 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.390037 0.890037 0.783146 ] [ 0.609963 0.109963 0.783146 ] [ 0.109963 0.390037 0.783146 ] [ 0.890037 0.609963 0.783146 ] [ 0.390037 0.890037 0.216854 ] [ 0.890037 0.609963 0.216854 ] [ 0.109963 0.390037 0.216854 ] [ 0.609963 0.109963 0.216854 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.843013 0.343013 0 ] [ 0.343013 0.156987 0 ] [ 0.656987 0.843013 0 ] [ 0.156987 0.656987 0 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Ni" "Ni" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.11963822 "source-unit" "angstrom" } "c" { "source-value" 5.94153822 "source-unit" "angstrom" } }