{ "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" [ [ 0.339585 0.160415 0.509215 ] [ 0.839585 0.339585 0.490785 ] [ 0.160415 0.660415 0.490785 ] [ 0.660415 0.839585 0.509215 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.633172 0.133172 0.037656 ] [ 0.133172 0.366828 0.962344 ] [ 0.866828 0.633172 0.962344 ] [ 0.366828 0.866828 0.037656 ] [ 0.5 0 0.158327 ] [ 0.823624 0.078997 0.187816 ] [ 0.644793 0.144793 0.752767 ] [ 0.078997 0.176376 0.812184 ] [ 0.578997 0.323624 0.187816 ] [ 0.144793 0.355207 0.247233 ] [ 0.323624 0.421003 0.812184 ] [ 0 0.5 0.841673 ] [ 0.676376 0.578997 0.812184 ] [ 0.855207 0.644793 0.247233 ] [ 0.421003 0.676376 0.187816 ] [ 0.921003 0.823624 0.812184 ] [ 0.355207 0.855207 0.752767 ] [ 0.176376 0.921003 0.187816 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Si" "Si" "B" "B" "B" "B" "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" 7.16418379 "source-unit" "angstrom" } "c" { "source-value" 4.85201069 "source-unit" "angstrom" } }