{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.448858 0.75 0.10132 ] [ 0.551142 0.25 0.89868 ] [ 0.305904 0.75 0.435831 ] [ 0.694096 0.25 0.564169 ] [ 0.745234 0.75 0.343844 ] [ 0.254766 0.25 0.656156 ] [ 0.994973 0.75 0.848644 ] [ 0.005027 0.25 0.151356 ] [ 0.523594 0.75 0.925923 ] [ 0.476406 0.25 0.074077 ] [ 0.256968 0.75 0.618659 ] [ 0.743032 0.25 0.381341 ] [ 0.64557 0.75 0.521579 ] [ 0.35443 0.25 0.478421 ] [ 0.17062 0.75 0.056838 ] [ 0.82938 0.25 0.943162 ] [ 0.045569 0.75 0.372136 ] [ 0.954431 0.25 0.627864 ] [ 0.435679 0.75 0.285522 ] [ 0.564321 0.25 0.714478 ] [ 0.75283 0.75 0.175891 ] [ 0.24717 0.25 0.824109 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Pb" "Pb" "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" 6.68049418353 "source-unit" "angstrom" } "b" { "source-value" 3.8364499 "source-unit" "angstrom" } "c" { "source-value" 10.8337830593 "source-unit" "angstrom" } "beta" { "source-value" 97.8002448971 "source-unit" "degree" } }