{ "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" [ [ 0.074229 0.686124 0.410971 ] [ 0.925771 0.313876 0.589029 ] [ 0.074229 0.313876 0.910971 ] [ 0.925771 0.686124 0.089029 ] [ 0.574229 0.186124 0.410971 ] [ 0.425771 0.813876 0.589029 ] [ 0.574229 0.813876 0.910971 ] [ 0.425771 0.186124 0.089029 ] [ 0.348447 0.576506 0.434631 ] [ 0.651553 0.423494 0.565369 ] [ 0.848447 0.923494 0.934631 ] [ 0.151553 0.076506 0.065369 ] [ 0.848447 0.076506 0.434631 ] [ 0.151553 0.923494 0.565369 ] [ 0.348447 0.423494 0.934631 ] [ 0.651553 0.576506 0.065369 ] [ 0.943915 0.804873 0.265057 ] [ 0.943915 0.195127 0.765057 ] [ 0.056085 0.195127 0.734943 ] [ 0.061305 0.3999 0.731777 ] [ 0.938695 0.3999 0.768223 ] [ 0.056085 0.804873 0.234943 ] [ 0.938695 0.6001 0.268223 ] [ 0.061305 0.6001 0.231777 ] [ 0.443915 0.304873 0.265057 ] [ 0.443915 0.695127 0.765057 ] [ 0.556085 0.695127 0.734943 ] [ 0.561305 0.8999 0.731777 ] [ 0.438695 0.8999 0.768223 ] [ 0.556085 0.304873 0.234943 ] [ 0.438695 0.1001 0.268223 ] [ 0.561305 0.1001 0.231777 ] [ 0.109771 0.547899 0.994539 ] [ 0.813666 0.041961 0.014174 ] [ 0.94442 0.923497 0.523818 ] [ 0.22782 0.293053 0.106335 ] [ 0.109711 0.269925 0.128898 ] [ 0.72782 0.206947 0.606335 ] [ 0.05558 0.076503 0.476182 ] [ 0.890229 0.452101 0.005461 ] [ 0.109771 0.452101 0.494539 ] [ 0.186334 0.041961 0.485826 ] [ 0.813666 0.958039 0.514174 ] [ 0.27218 0.793053 0.393665 ] [ 0.186334 0.958039 0.985826 ] [ 0.390289 0.769925 0.371102 ] [ 0.890289 0.730075 0.871102 ] [ 0.77218 0.706947 0.893665 ] [ 0.609711 0.230075 0.628898 ] [ 0.05558 0.923497 0.976182 ] [ 0.94442 0.076503 0.023818 ] [ 0.890229 0.547899 0.505461 ] [ 0.609771 0.047899 0.994539 ] [ 0.313666 0.541961 0.014174 ] [ 0.44442 0.423497 0.523818 ] [ 0.72782 0.793053 0.106335 ] [ 0.609711 0.769925 0.128898 ] [ 0.22782 0.706947 0.606335 ] [ 0.55558 0.576503 0.476182 ] [ 0.390229 0.952101 0.005461 ] [ 0.609771 0.952101 0.494539 ] [ 0.686334 0.541961 0.485826 ] [ 0.313666 0.458039 0.514174 ] [ 0.77218 0.293053 0.393665 ] [ 0.686334 0.458039 0.985826 ] [ 0.890289 0.269925 0.371102 ] [ 0.390289 0.230075 0.871102 ] [ 0.27218 0.206947 0.893665 ] [ 0.109711 0.730075 0.628898 ] [ 0.55558 0.423497 0.976182 ] [ 0.44442 0.576503 0.023818 ] [ 0.390229 0.047899 0.505461 ] ] } "species" { "source-value" [ "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 25.8550139165 "source-unit" "angstrom" } "b" { "source-value" 9.79180550027 "source-unit" "angstrom" } "c" { "source-value" 14.2245608749 "source-unit" "angstrom" } "beta" { "source-value" 142.150229737 "source-unit" "degree" } }