{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_2/nmc" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.224714 0.883509 ] [ 0 0.775286 0.883509 ] [ 0.775286 0 0.116491 ] [ 0.224714 0 0.116491 ] [ 0.275286 0.5 0.383509 ] [ 0.5 0.724714 0.616491 ] [ 0.5 0.275286 0.616491 ] [ 0.724714 0.5 0.383509 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.25996485 "source-unit" "angstrom" } "c" { "source-value" 7.28571055 "source-unit" "angstrom" } }