{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-42_1m" } "basis-atom-coordinates" { "source-value" [ [ 0.169946 0.330054 0.497281 ] [ 0.330054 0.830054 0.502719 ] [ 0.669946 0.169946 0.502719 ] [ 0.830054 0.669946 0.497281 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.640869 0.859131 0.069277 ] [ 0.140869 0.640869 0.930723 ] [ 0.359131 0.140869 0.069277 ] [ 0.859131 0.359131 0.930723 ] [ 0.684844 0.417991 0.780903 ] [ 0.315156 0.582009 0.780903 ] [ 0.417991 0.315156 0.219097 ] [ 0.582009 0.684844 0.219097 ] [ 0.917991 0.184844 0.780903 ] [ 0.815156 0.917991 0.219097 ] [ 0.184844 0.082009 0.219097 ] [ 0.082009 0.815156 0.780903 ] [ 0.857257 0.357257 0.250537 ] [ 0.642743 0.857257 0.749463 ] [ 0 0.5 0.813508 ] [ 0.5 0 0.186492 ] [ 0.142743 0.642743 0.250537 ] [ 0.357257 0.142743 0.749463 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Mg" "Mg" "Si" "Si" "Si" "Si" "O" "O" "O" "O" "O" "O" "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" 7.90789641 "source-unit" "angstrom" } "c" { "source-value" 5.05302356 "source-unit" "angstrom" } }