{ "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 0 0 ] [ 0.986221 0.5 0.320727 ] [ 0.013779 0.5 0.679273 ] [ 0.388125 0.5 0.394384 ] [ 0.611875 0.5 0.605616 ] [ 0.5 0.5 0 ] [ 0.486221 0 0.320727 ] [ 0.513779 0 0.679273 ] [ 0.888125 0 0.394384 ] [ 0.111875 0 0.605616 ] [ 0.313637 0 0.196122 ] [ 0.686363 0 0.803878 ] [ 0.12713 0.5 0.147243 ] [ 0.87287 0.5 0.852757 ] [ 0.335199 0 0.472426 ] [ 0.664801 0 0.527574 ] [ 0.023566 0 0.830978 ] [ 0.976434 0 0.169022 ] [ 0.813637 0.5 0.196122 ] [ 0.186363 0.5 0.803878 ] [ 0.62713 0 0.147243 ] [ 0.37287 0 0.852757 ] [ 0.835199 0.5 0.472426 ] [ 0.164801 0.5 0.527574 ] [ 0.523566 0.5 0.830978 ] [ 0.476434 0.5 0.169022 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "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" 19.677279979 "source-unit" "angstrom" } "b" { "source-value" 3.55967612902 "source-unit" "angstrom" } "c" { "source-value" 13.4821788169 "source-unit" "angstrom" } "beta" { "source-value" 134.935690328 "source-unit" "degree" } }