{ "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" [ [ 0.769034 0 0.265318 ] [ 0.230966 0 0.734682 ] [ 0.269034 0.5 0.265318 ] [ 0.730966 0.5 0.734682 ] [ 0 0.778138 0.5 ] [ 0 0.221862 0.5 ] [ 0.5 0.278138 0.5 ] [ 0.5 0.721862 0.5 ] [ 0.868081 0.5 0.291862 ] [ 0.131919 0.5 0.708138 ] [ 0.368081 0 0.291862 ] [ 0.631919 0 0.708138 ] [ 0.085256 0.732194 0.82323 ] [ 0.244345 0.5 0.754831 ] [ 0.914744 0.267806 0.17677 ] [ 0.91602 0.5 0.601114 ] [ 0.914744 0.732194 0.17677 ] [ 0.939937 0 0.669053 ] [ 0.060063 0 0.330947 ] [ 0.08398 0.5 0.398886 ] [ 0.085256 0.267806 0.82323 ] [ 0.755655 0.5 0.245169 ] [ 0.585256 0.232194 0.82323 ] [ 0.744345 0 0.754831 ] [ 0.414744 0.767806 0.17677 ] [ 0.41602 0 0.601114 ] [ 0.414744 0.232194 0.17677 ] [ 0.439937 0.5 0.669053 ] [ 0.560063 0.5 0.330947 ] [ 0.58398 0 0.398886 ] [ 0.585256 0.767806 0.82323 ] [ 0.255655 0 0.245169 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Ti" "Ti" "Ti" "Ti" "P" "P" "P" "P" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 17.9941032996 "source-unit" "angstrom" } "b" { "source-value" 7.17023685241 "source-unit" "angstrom" } "c" { "source-value" 6.57846728426 "source-unit" "angstrom" } "beta" { "source-value" 98.6650306951 "source-unit" "degree" } }