{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pa3" } "basis-atom-coordinates" { "source-value" [ [ 0.185852 0.30045 0.44746 ] [ 0.314148 0.69955 0.94746 ] [ 0.19955 0.55254 0.685852 ] [ 0.80045 0.05254 0.814148 ] [ 0.44746 0.185852 0.30045 ] [ 0.55254 0.814148 0.69955 ] [ 0.94746 0.185852 0.19955 ] [ 0.30045 0.44746 0.185852 ] [ 0.814148 0.69955 0.55254 ] [ 0.05254 0.685852 0.30045 ] [ 0.685852 0.19955 0.55254 ] [ 0.94746 0.314148 0.69955 ] [ 0.814148 0.80045 0.05254 ] [ 0.685852 0.30045 0.05254 ] [ 0.80045 0.44746 0.314148 ] [ 0.185852 0.19955 0.94746 ] [ 0.30045 0.05254 0.685852 ] [ 0.69955 0.55254 0.814148 ] [ 0.05254 0.814148 0.80045 ] [ 0.44746 0.314148 0.80045 ] [ 0.55254 0.685852 0.19955 ] [ 0.314148 0.80045 0.44746 ] [ 0.69955 0.94746 0.314148 ] [ 0.19955 0.94746 0.185852 ] [ 0 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.5 0 0 ] [ 0.261842 0.238158 0.761842 ] [ 0.864249 0.635751 0.364249 ] [ 0.238158 0.761842 0.261842 ] [ 0.738158 0.738158 0.738158 ] [ 0.135751 0.364249 0.635751 ] [ 0.635751 0.364249 0.864249 ] [ 0.364249 0.864249 0.635751 ] [ 0.635751 0.135751 0.364249 ] [ 0.364249 0.635751 0.135751 ] [ 0.738158 0.761842 0.238158 ] [ 0.238158 0.738158 0.761842 ] [ 0.761842 0.238158 0.738158 ] [ 0.864249 0.864249 0.864249 ] [ 0.135751 0.135751 0.135751 ] [ 0.761842 0.261842 0.238158 ] [ 0.261842 0.261842 0.261842 ] [ 0.705992 0.455484 0.550124 ] [ 0.455484 0.550124 0.705992 ] [ 0.544516 0.050124 0.794008 ] [ 0.449876 0.205992 0.044516 ] [ 0.544516 0.449876 0.294008 ] [ 0 0 0 ] [ 0.455484 0.949876 0.205992 ] [ 0.705992 0.044516 0.050124 ] [ 0.294008 0.955484 0.949876 ] [ 0.955484 0.949876 0.294008 ] [ 0.050124 0.705992 0.044516 ] [ 0.5 0 0.5 ] [ 0.449876 0.294008 0.544516 ] [ 0 0.5 0.5 ] [ 0.050124 0.794008 0.544516 ] [ 0.044516 0.050124 0.705992 ] [ 0.294008 0.544516 0.449876 ] [ 0.205992 0.044516 0.449876 ] [ 0.205992 0.455484 0.949876 ] [ 0.949876 0.294008 0.955484 ] [ 0.794008 0.544516 0.050124 ] [ 0.044516 0.449876 0.205992 ] [ 0.550124 0.705992 0.455484 ] [ 0.955484 0.550124 0.794008 ] [ 0.794008 0.955484 0.550124 ] [ 0.550124 0.794008 0.955484 ] [ 0.949876 0.205992 0.455484 ] [ 0.5 0.5 0 ] ] } "species" { "source-value" [ "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Bi" "Bi" "Bi" "Bi" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.39019755 "source-unit" "angstrom" } }