{ "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 0.147762 ] [ 0.5 0.5 0.852238 ] [ 0 0 0.647762 ] [ 0 0 0.352238 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.851309 ] [ 0 0 0.148691 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.5 0.5 0.351309 ] [ 0.5 0.5 0.648691 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Ca" "Ca" "H" "H" "H" "H" "H" "H" "H" "H" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.6242557 "source-unit" "angstrom" } "c" { "source-value" 15.57747962 "source-unit" "angstrom" } }