{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "F-43m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.714633 ] [ 0.897613 0.102387 0.102387 ] [ 0.897613 0.897613 0.897613 ] [ 0.103247 0.896753 0.896753 ] [ 0.103247 0.103247 0.103247 ] [ 0.896753 0.896753 0.103247 ] [ 0.714633 0 0 ] [ 0 0.785367 0.5 ] [ 0 0.214633 0.5 ] [ 0.102387 0.102387 0.897613 ] [ 0.896753 0.103247 0.896753 ] [ 0.285367 0 0 ] [ 0.102387 0.897613 0.102387 ] [ 0 0 0.285367 ] [ 0 0.5 0.214633 ] [ 0.897613 0.602387 0.602387 ] [ 0.897613 0.397613 0.397613 ] [ 0.103247 0.396753 0.396753 ] [ 0.103247 0.603247 0.603247 ] [ 0.896753 0.396753 0.603247 ] [ 0.714633 0.5 0.5 ] [ 0 0.285367 0 ] [ 0 0.714633 0 ] [ 0.102387 0.602387 0.397613 ] [ 0.896753 0.603247 0.396753 ] [ 0.285367 0.5 0.5 ] [ 0.102387 0.397613 0.602387 ] [ 0 0.5 0.785367 ] [ 0.5 0 0.214633 ] [ 0.397613 0.102387 0.602387 ] [ 0.397613 0.897613 0.397613 ] [ 0.603247 0.896753 0.396753 ] [ 0.603247 0.103247 0.603247 ] [ 0.396753 0.896753 0.603247 ] [ 0.214633 0 0.5 ] [ 0.5 0.785367 0 ] [ 0.5 0.214633 0 ] [ 0.602387 0.102387 0.397613 ] [ 0.396753 0.103247 0.396753 ] [ 0.785367 0 0.5 ] [ 0.602387 0.897613 0.602387 ] [ 0.5 0 0.785367 ] [ 0.5 0.5 0.714633 ] [ 0.397613 0.602387 0.102387 ] [ 0.397613 0.397613 0.897613 ] [ 0.603247 0.396753 0.896753 ] [ 0.603247 0.603247 0.103247 ] [ 0.396753 0.396753 0.103247 ] [ 0.214633 0.5 0 ] [ 0.5 0.285367 0.5 ] [ 0.5 0.714633 0.5 ] [ 0.602387 0.602387 0.897613 ] [ 0.396753 0.603247 0.896753 ] [ 0.785367 0.5 0 ] [ 0.602387 0.397613 0.102387 ] [ 0.5 0.5 0.285367 ] [ 0.32969 0.82969 0.17031 ] [ 0.75 0.25 0.989644 ] [ 0.17031 0.82969 0.32969 ] [ 0.989644 0.75 0.25 ] [ 0.75 0.75 0.010356 ] [ 0.5 0 0 ] [ 0.510356 0.75 0.25 ] [ 0.17031 0.17031 0.67031 ] [ 0.75 0.010356 0.75 ] [ 0.75 0.989644 0.25 ] [ 0.32969 0.17031 0.82969 ] [ 0.32969 0.32969 0.67031 ] [ 0.75 0.75 0.489644 ] [ 0.17031 0.32969 0.82969 ] [ 0.989644 0.25 0.75 ] [ 0.75 0.25 0.510356 ] [ 0.5 0.5 0.5 ] [ 0.510356 0.25 0.75 ] [ 0.17031 0.67031 0.17031 ] [ 0.75 0.510356 0.25 ] [ 0.75 0.489644 0.75 ] [ 0.32969 0.67031 0.32969 ] [ 0.82969 0.82969 0.67031 ] [ 0.25 0.25 0.489644 ] [ 0.67031 0.82969 0.82969 ] [ 0.489644 0.75 0.75 ] [ 0.25 0.75 0.510356 ] [ 0 0 0.5 ] [ 0.010356 0.75 0.75 ] [ 0.67031 0.17031 0.17031 ] [ 0.25 0.010356 0.25 ] [ 0.25 0.989644 0.75 ] [ 0.82969 0.17031 0.32969 ] [ 0.82969 0.32969 0.17031 ] [ 0.25 0.75 0.989644 ] [ 0.67031 0.32969 0.32969 ] [ 0.489644 0.25 0.25 ] [ 0.25 0.25 0.010356 ] [ 0 0.5 0 ] [ 0.010356 0.25 0.25 ] [ 0.67031 0.67031 0.67031 ] [ 0.25 0.510356 0.75 ] [ 0.25 0.489644 0.25 ] [ 0.82969 0.67031 0.82969 ] [ 0.856974 0.143026 0.643026 ] [ 0.856974 0.856974 0.356974 ] [ 0.643026 0.143026 0.856974 ] [ 0.643026 0.856974 0.143026 ] [ 0 0 0 ] [ 0.856974 0.643026 0.143026 ] [ 0.856974 0.356974 0.856974 ] [ 0.643026 0.643026 0.356974 ] [ 0.643026 0.356974 0.643026 ] [ 0 0.5 0.5 ] [ 0.356974 0.143026 0.143026 ] [ 0.356974 0.856974 0.856974 ] [ 0.143026 0.143026 0.356974 ] [ 0.143026 0.856974 0.643026 ] [ 0.5 0 0.5 ] [ 0.356974 0.643026 0.643026 ] [ 0.356974 0.356974 0.356974 ] [ 0.143026 0.643026 0.856974 ] [ 0.143026 0.356974 0.143026 ] [ 0.5 0.5 0 ] [ 0.854554 0 0 ] [ 0.145446 0 0 ] [ 0 0.145446 0 ] [ 0 0 0.854554 ] [ 0 0 0.145446 ] [ 0 0.854554 0 ] [ 0.854554 0.5 0.5 ] [ 0.145446 0.5 0.5 ] [ 0 0.645446 0.5 ] [ 0 0.5 0.354554 ] [ 0 0.5 0.645446 ] [ 0 0.354554 0.5 ] [ 0.354554 0 0.5 ] [ 0.645446 0 0.5 ] [ 0.5 0.145446 0.5 ] [ 0.5 0 0.354554 ] [ 0.5 0 0.645446 ] [ 0.5 0.854554 0.5 ] [ 0.354554 0.5 0 ] [ 0.645446 0.5 0 ] [ 0.5 0.645446 0 ] [ 0.5 0.5 0.854554 ] [ 0.5 0.5 0.145446 ] [ 0.5 0.354554 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 17.9002265883 "source-unit" "angstrom" } }