{ "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" [ [ 0.861838 0 0.434315 ] [ 0.138162 0 0.565685 ] [ 0.361838 0.5 0.434315 ] [ 0.638162 0.5 0.565685 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.819144 0.5 0.011644 ] [ 0.180856 0.5 0.988356 ] [ 0.319144 0 0.011644 ] [ 0.680856 0 0.988356 ] [ 0.977585 0.5 0.237714 ] [ 0.022415 0.5 0.762286 ] [ 0.797637 0 0.825888 ] [ 0.202363 0 0.174112 ] [ 0.477585 0 0.237714 ] [ 0.522415 0 0.762286 ] [ 0.297637 0.5 0.825888 ] [ 0.702363 0.5 0.174112 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Th" "Th" "Cu" "Cu" "Cu" "Cu" "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" 14.5385127048 "source-unit" "angstrom" } "b" { "source-value" 4.02199504 "source-unit" "angstrom" } "c" { "source-value" 7.62235498335 "source-unit" "angstrom" } "beta" { "source-value" 109.934327258 "source-unit" "degree" } }