{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0.994923 0 0.835001 ] [ 0.005077 0 0.164999 ] [ 0.494923 0.5 0.835001 ] [ 0.505077 0.5 0.164999 ] [ 0.867693 0 0.957271 ] [ 0.627712 0.5 0.7337 ] [ 0.856814 0 0.642462 ] [ 0.143186 0 0.357538 ] [ 0.372288 0.5 0.2663 ] [ 0.132307 0 0.042729 ] [ 0.367693 0.5 0.957271 ] [ 0.127712 0 0.7337 ] [ 0.356814 0.5 0.642462 ] [ 0.643186 0.5 0.357538 ] [ 0.872288 0 0.2663 ] [ 0.632307 0.5 0.042729 ] [ 0.996751 0.5 0.841664 ] [ 0.003249 0.5 0.158336 ] [ 0.496751 0 0.841664 ] [ 0.503249 0 0.158336 ] ] } "species" { "source-value" [ "Tl" "Tl" "W" "W" "W" "W" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 13.44824662 "source-unit" "angstrom" } "b" { "source-value" 3.86862188 "source-unit" "angstrom" } "c" { "source-value" 11.48134672 "source-unit" "angstrom" } "beta" { "source-value" 108.83645471 "source-unit" "degree" } }