{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pm-3n" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.25 0 0.5 ] [ 0.75 0 0.5 ] [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.5 0.75 0 ] [ 0.5 0.25 0 ] [ 0.184897 0.184897 0.184897 ] [ 0.684897 0.315103 0.684897 ] [ 0.684897 0.684897 0.315103 ] [ 0.315103 0.684897 0.684897 ] [ 0.815103 0.815103 0.184897 ] [ 0.184897 0.815103 0.815103 ] [ 0.815103 0.184897 0.815103 ] [ 0.315103 0.315103 0.315103 ] [ 0.815103 0.815103 0.815103 ] [ 0.315103 0.684897 0.315103 ] [ 0.315103 0.315103 0.684897 ] [ 0.684897 0.315103 0.315103 ] [ 0.184897 0.184897 0.815103 ] [ 0.815103 0.184897 0.184897 ] [ 0.184897 0.815103 0.184897 ] [ 0.684897 0.684897 0.684897 ] [ 0 0.309657 0.116601 ] [ 0.5 0.383399 0.809657 ] [ 0.5 0.616601 0.190343 ] [ 0.616601 0.809657 0.5 ] [ 0.383399 0.809657 0.5 ] [ 0.190343 0.5 0.616601 ] [ 0.809657 0.5 0.616601 ] [ 0.116601 0 0.309657 ] [ 0.309657 0.116601 0 ] [ 0.690343 0.883399 0 ] [ 0.116601 0 0.690343 ] [ 0.690343 0.116601 0 ] [ 0.883399 0 0.309657 ] [ 0.883399 0 0.690343 ] [ 0.309657 0.883399 0 ] [ 0 0.690343 0.883399 ] [ 0 0.309657 0.883399 ] [ 0 0.690343 0.116601 ] [ 0.809657 0.5 0.383399 ] [ 0.190343 0.5 0.383399 ] [ 0.616601 0.190343 0.5 ] [ 0.383399 0.190343 0.5 ] [ 0.5 0.616601 0.809657 ] [ 0.5 0.383399 0.190343 ] ] } "species" { "source-value" [ "Ba" "Ba" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.27632868 "source-unit" "angstrom" } }