{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.655817 0.155817 0.15405 ] [ 0.844183 0.655817 0.15405 ] [ 0.155817 0.344183 0.15405 ] [ 0.155817 0.344183 0.84595 ] [ 0.844183 0.655817 0.84595 ] [ 0.655817 0.155817 0.84595 ] [ 0.344183 0.844183 0.84595 ] [ 0.344183 0.844183 0.15405 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.155817 0.655817 0.65405 ] [ 0.344183 0.155817 0.65405 ] [ 0.655817 0.844183 0.65405 ] [ 0.655817 0.844183 0.34595 ] [ 0.344183 0.155817 0.34595 ] [ 0.155817 0.655817 0.34595 ] [ 0.844183 0.344183 0.34595 ] [ 0.844183 0.344183 0.65405 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.856953 0.356953 0 ] [ 0.643047 0.856953 0 ] [ 0.356953 0.143047 0 ] [ 0.143047 0.643047 0 ] [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] [ 0.356953 0.856953 0.5 ] [ 0.143047 0.356953 0.5 ] [ 0.856953 0.643047 0.5 ] [ 0.643047 0.143047 0.5 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] ] } "species" { "source-value" [ "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "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" 8.56226589627 "source-unit" "angstrom" } "c" { "source-value" 14.1961488093 "source-unit" "angstrom" } }