{ "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" [ [ 0.685504 0.299443 0.052121 ] [ 0.185504 0.200557 0.947879 ] [ 0.314496 0.799443 0.447879 ] [ 0.200557 0.947879 0.185504 ] [ 0.447879 0.314496 0.799443 ] [ 0.947879 0.185504 0.200557 ] [ 0.299443 0.052121 0.685504 ] [ 0.052121 0.685504 0.299443 ] [ 0.799443 0.447879 0.314496 ] [ 0.700557 0.552121 0.814496 ] [ 0.552121 0.814496 0.700557 ] [ 0.814496 0.700557 0.552121 ] [ 0.314496 0.700557 0.947879 ] [ 0.814496 0.799443 0.052121 ] [ 0.685504 0.200557 0.552121 ] [ 0.799443 0.052121 0.814496 ] [ 0.552121 0.685504 0.200557 ] [ 0.052121 0.814496 0.799443 ] [ 0.700557 0.947879 0.314496 ] [ 0.947879 0.314496 0.700557 ] [ 0.200557 0.552121 0.685504 ] [ 0.299443 0.447879 0.185504 ] [ 0.447879 0.185504 0.299443 ] [ 0.185504 0.299443 0.447879 ] [ 0.262146 0.237854 0.762146 ] [ 0.237854 0.762146 0.262146 ] [ 0.762146 0.262146 0.237854 ] [ 0.737854 0.737854 0.737854 ] [ 0.737854 0.762146 0.237854 ] [ 0.762146 0.237854 0.737854 ] [ 0.237854 0.737854 0.762146 ] [ 0.262146 0.262146 0.262146 ] [ 0.136221 0.363779 0.636221 ] [ 0.363779 0.636221 0.136221 ] [ 0.636221 0.136221 0.363779 ] [ 0.863779 0.863779 0.863779 ] [ 0.863779 0.636221 0.363779 ] [ 0.636221 0.363779 0.863779 ] [ 0.363779 0.863779 0.636221 ] [ 0.136221 0.136221 0.136221 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0.950317 0.202534 0.456019 ] [ 0.450317 0.297466 0.543981 ] [ 0.049683 0.702534 0.043981 ] [ 0.297466 0.543981 0.450317 ] [ 0.043981 0.049683 0.702534 ] [ 0.543981 0.450317 0.297466 ] [ 0.202534 0.456019 0.950317 ] [ 0.456019 0.950317 0.202534 ] [ 0.702534 0.043981 0.049683 ] [ 0.797466 0.956019 0.549683 ] [ 0.956019 0.549683 0.797466 ] [ 0.549683 0.797466 0.956019 ] [ 0.049683 0.797466 0.543981 ] [ 0.549683 0.702534 0.456019 ] [ 0.950317 0.297466 0.956019 ] [ 0.702534 0.456019 0.549683 ] [ 0.956019 0.950317 0.297466 ] [ 0.456019 0.549683 0.702534 ] [ 0.797466 0.543981 0.049683 ] [ 0.543981 0.049683 0.797466 ] [ 0.297466 0.956019 0.950317 ] [ 0.202534 0.043981 0.450317 ] [ 0.043981 0.450317 0.202534 ] [ 0.450317 0.202534 0.043981 ] ] } "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" "Sb" "Sb" "Sb" "Sb" "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" 13.36882094 "source-unit" "angstrom" } }