{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-62m" } "basis-atom-coordinates" { "source-value" [ [ 0.177686 0 0 ] [ 0.832904 0.307947 0.5 ] [ 0 0.62586 0 ] [ 0.475043 0.167096 0.5 ] [ 0.822314 0.822314 0 ] [ 0.307947 0.832904 0.5 ] [ 0.167096 0.475043 0.5 ] [ 0.692053 0.524957 0.5 ] [ 0 0.177686 0 ] [ 0.524957 0.692053 0.5 ] [ 0.62586 0 0 ] [ 0.37414 0.37414 0 ] [ 0 0.811666 0.5 ] [ 0.188334 0.188334 0.5 ] [ 0.811666 0 0.5 ] [ 0.666667 0.333333 0 ] [ 0.333333 0.666667 0 ] [ 0.182712 0.375572 0 ] [ 0.511437 0.874297 0.5 ] [ 0.80714 0.624428 0 ] [ 0.439003 0 0 ] [ 0 0.27945 0.5 ] [ 0.560997 0.560997 0 ] [ 0.817288 0.19286 0 ] [ 0.36286 0.488563 0.5 ] [ 0.72055 0.72055 0.5 ] [ 0 0.439003 0 ] [ 0.874297 0.511437 0.5 ] [ 0.375572 0.182712 0 ] [ 0.19286 0.817288 0 ] [ 0.624428 0.80714 0 ] [ 0.63714 0.125703 0.5 ] [ 0.27945 0 0.5 ] [ 0.488563 0.36286 0.5 ] [ 0.125703 0.63714 0.5 ] [ 0 0 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cl" "Cl" "Cl" "Cl" "Cl" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 14.2916518589 "source-unit" "angstrom" } "c" { "source-value" 4.32907967 "source-unit" "angstrom" } }