{ "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" [ [ 0.051428 0.736815 0.430258 ] [ 0.948572 0.263185 0.569742 ] [ 0.051428 0.263185 0.930258 ] [ 0.948572 0.736815 0.069742 ] [ 0.551428 0.236815 0.430258 ] [ 0.448572 0.763185 0.569742 ] [ 0.551428 0.763185 0.930258 ] [ 0.448572 0.236815 0.069742 ] [ 0.156652 0.313199 0.631189 ] [ 0.161953 0.814739 0.799457 ] [ 0.838047 0.814739 0.700543 ] [ 0.843348 0.686801 0.368811 ] [ 0.843348 0.313199 0.868811 ] [ 0.838047 0.185261 0.200543 ] [ 0.156652 0.686801 0.131189 ] [ 0.161953 0.185261 0.299457 ] [ 0.656652 0.813199 0.631189 ] [ 0.661953 0.314739 0.799457 ] [ 0.338047 0.314739 0.700543 ] [ 0.343348 0.186801 0.368811 ] [ 0.343348 0.813199 0.868811 ] [ 0.338047 0.685261 0.200543 ] [ 0.656652 0.186801 0.131189 ] [ 0.661953 0.685261 0.299457 ] [ 0.75 0.25 0.5 ] [ 0 0.221885 0.25 ] [ 0 0.778115 0.75 ] [ 0.75 0.75 0 ] [ 0.25 0.75 0.5 ] [ 0.5 0.721885 0.25 ] [ 0.5 0.278115 0.75 ] [ 0.25 0.25 0 ] [ 0.249796 0.888942 0.307906 ] [ 0.934773 0.457185 0.315054 ] [ 0.172577 0.968042 0.52653 ] [ 0.174216 0.523596 0.426 ] [ 0.174216 0.476404 0.926 ] [ 0.934773 0.542815 0.815054 ] [ 0.827423 0.968042 0.97347 ] [ 0.935661 0.971405 0.29949 ] [ 0.750204 0.111058 0.692094 ] [ 0.941921 0.76587 0.561745 ] [ 0.172577 0.031958 0.02653 ] [ 0.249796 0.111058 0.807906 ] [ 0.058079 0.23413 0.438255 ] [ 0.827423 0.031958 0.47347 ] [ 0.064339 0.028595 0.70051 ] [ 0.825784 0.476404 0.574 ] [ 0.750204 0.888942 0.192094 ] [ 0.065227 0.457185 0.184946 ] [ 0.064339 0.971405 0.20051 ] [ 0.935661 0.028595 0.79949 ] [ 0.065227 0.542815 0.684946 ] [ 0.825784 0.523596 0.074 ] [ 0.058079 0.76587 0.938255 ] [ 0.941921 0.23413 0.061745 ] [ 0.749796 0.388942 0.307906 ] [ 0.434773 0.957185 0.315054 ] [ 0.672577 0.468042 0.52653 ] [ 0.674216 0.023596 0.426 ] [ 0.674216 0.976404 0.926 ] [ 0.434773 0.042815 0.815054 ] [ 0.327423 0.468042 0.97347 ] [ 0.435661 0.471405 0.29949 ] [ 0.250204 0.611058 0.692094 ] [ 0.441921 0.26587 0.561745 ] [ 0.672577 0.531958 0.02653 ] [ 0.749796 0.611058 0.807906 ] [ 0.558079 0.73413 0.438255 ] [ 0.327423 0.531958 0.47347 ] [ 0.564339 0.528595 0.70051 ] [ 0.325784 0.976404 0.574 ] [ 0.250204 0.388942 0.192094 ] [ 0.565227 0.957185 0.184946 ] [ 0.564339 0.471405 0.20051 ] [ 0.435661 0.528595 0.79949 ] [ 0.565227 0.042815 0.684946 ] [ 0.325784 0.023596 0.074 ] [ 0.558079 0.26587 0.938255 ] [ 0.441921 0.73413 0.061745 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "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" "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" 26.066579544 "source-unit" "angstrom" } "b" { "source-value" 7.90670533853 "source-unit" "angstrom" } "c" { "source-value" 13.258542501 "source-unit" "angstrom" } "beta" { "source-value" 99.0319309499 "source-unit" "degree" } }