{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.170728 0.006063 0.857593 ] [ 0.829272 0.006063 0.642407 ] [ 0.829272 0.993937 0.142407 ] [ 0.170728 0.993937 0.357593 ] [ 0.676311 0.833187 0.856507 ] [ 0.323689 0.833187 0.643493 ] [ 0.323689 0.166813 0.143493 ] [ 0.676311 0.166813 0.356507 ] [ 0.158968 0.173305 0.610191 ] [ 0.841032 0.173305 0.889809 ] [ 0.841032 0.826695 0.389809 ] [ 0.158968 0.826695 0.110191 ] [ 0.670728 0.506063 0.857593 ] [ 0.329272 0.506063 0.642407 ] [ 0.329272 0.493937 0.142407 ] [ 0.670728 0.493937 0.357593 ] [ 0.176311 0.333187 0.856507 ] [ 0.823689 0.333187 0.643493 ] [ 0.823689 0.666813 0.143493 ] [ 0.176311 0.666813 0.356507 ] [ 0.658968 0.673305 0.610191 ] [ 0.341032 0.673305 0.889809 ] [ 0.341032 0.326695 0.389809 ] [ 0.658968 0.326695 0.110191 ] [ 0.970407 0.643385 0.629237 ] [ 0.029593 0.643385 0.870763 ] [ 0.029593 0.356615 0.370763 ] [ 0.970407 0.356615 0.129237 ] [ 0.470407 0.143385 0.629237 ] [ 0.529593 0.143385 0.870763 ] [ 0.529593 0.856615 0.370763 ] [ 0.470407 0.856615 0.129237 ] [ 0 0.172136 0.75 ] [ 0 0.827864 0.25 ] [ 0.113958 0.175524 0.974191 ] [ 0.886042 0.175524 0.525809 ] [ 0.886042 0.824476 0.025809 ] [ 0.113958 0.824476 0.474191 ] [ 0.868125 0.802073 0.585762 ] [ 0.131875 0.802073 0.914238 ] [ 0.131875 0.197927 0.414238 ] [ 0.868125 0.197927 0.085762 ] [ 0.319906 0.16628 0.797069 ] [ 0.680094 0.16628 0.702931 ] [ 0.680094 0.83372 0.202931 ] [ 0.319906 0.83372 0.297069 ] [ 0.105354 0.383334 0.665091 ] [ 0.894646 0.383334 0.834909 ] [ 0.331802 0.979821 0.047021 ] [ 0.668198 0.979821 0.452979 ] [ 0.668198 0.020179 0.952979 ] [ 0.331802 0.020179 0.547021 ] [ 0.89384 0.037279 0.33266 ] [ 0.10616 0.037279 0.16734 ] [ 0.10616 0.962721 0.66734 ] [ 0.89384 0.962721 0.83266 ] [ 0.105354 0.616666 0.165091 ] [ 0.894646 0.616666 0.334909 ] [ 0.5 0.672136 0.75 ] [ 0.5 0.327864 0.25 ] [ 0.613958 0.675524 0.974191 ] [ 0.386042 0.675524 0.525809 ] [ 0.386042 0.324476 0.025809 ] [ 0.613958 0.324476 0.474191 ] [ 0.368125 0.302073 0.585762 ] [ 0.631875 0.302073 0.914238 ] [ 0.631875 0.697927 0.414238 ] [ 0.368125 0.697927 0.085762 ] [ 0.819906 0.66628 0.797069 ] [ 0.180094 0.66628 0.702931 ] [ 0.180094 0.33372 0.202931 ] [ 0.819906 0.33372 0.297069 ] [ 0.605354 0.883334 0.665091 ] [ 0.394646 0.883334 0.834909 ] [ 0.831802 0.479821 0.047021 ] [ 0.168198 0.479821 0.452979 ] [ 0.168198 0.520179 0.952979 ] [ 0.831802 0.520179 0.547021 ] [ 0.39384 0.537279 0.33266 ] [ 0.60616 0.537279 0.16734 ] [ 0.60616 0.462721 0.66734 ] [ 0.39384 0.462721 0.83266 ] [ 0.605354 0.116666 0.165091 ] [ 0.394646 0.116666 0.334909 ] ] } "species" { "source-value" [ "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "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" 10.2986193512 "source-unit" "angstrom" } "b" { "source-value" 12.3229087097 "source-unit" "angstrom" } "c" { "source-value" 14.2310124773 "source-unit" "angstrom" } "beta" { "source-value" 103.721936914 "source-unit" "degree" } }