{ "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" [ [ 0.804189 0 0.243349 ] [ 0.129066 0 0.049818 ] [ 0.195811 0 0.756651 ] [ 0.870934 0 0.950182 ] [ 0.865676 0 0.564597 ] [ 0.134324 0 0.435403 ] [ 0.304189 0.5 0.243349 ] [ 0.629066 0.5 0.049818 ] [ 0.695811 0.5 0.756651 ] [ 0.370934 0.5 0.950182 ] [ 0.365676 0.5 0.564597 ] [ 0.634324 0.5 0.435403 ] [ 0.051321 0 0.615025 ] [ 0.821252 0.5 0.936262 ] [ 0.95503 0 0.131684 ] [ 0.04497 0 0.868316 ] [ 0.178748 0.5 0.063738 ] [ 0.237648 0 0.249982 ] [ 0.187867 0.5 0.426432 ] [ 0.762352 0 0.750018 ] [ 0.948679 0 0.384975 ] [ 0.812133 0.5 0.573568 ] [ 0.551321 0.5 0.615025 ] [ 0.321252 0 0.936262 ] [ 0.45503 0.5 0.131684 ] [ 0.54497 0.5 0.868316 ] [ 0.678748 0 0.063738 ] [ 0.737648 0.5 0.249982 ] [ 0.687867 0 0.426432 ] [ 0.262352 0.5 0.750018 ] [ 0.448679 0.5 0.384975 ] [ 0.312133 0 0.573568 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "O" "O" "O" "O" "O" "O" "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" 9.87398044615 "source-unit" "angstrom" } "b" { "source-value" 3.79535368 "source-unit" "angstrom" } "c" { "source-value" 10.0209203807 "source-unit" "angstrom" } "beta" { "source-value" 91.1800691372 "source-unit" "degree" } }