{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/a" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.75 ] [ 0 0 0 ] [ 0 0.5 0.25 ] [ 0.5 0.5 0.5 ] [ 0.5 0.25 0.125 ] [ 0.25 0.5 0.875 ] [ 0.5 0.75 0.125 ] [ 0.75 0.5 0.875 ] [ 0 0.75 0.625 ] [ 0.75 0 0.375 ] [ 0 0.25 0.625 ] [ 0.25 0 0.375 ] [ 0.73387 0.349157 0.703966 ] [ 0.349157 0.76613 0.953966 ] [ 0.650843 0.23387 0.953966 ] [ 0.26613 0.650843 0.703966 ] [ 0.76613 0.650843 0.046034 ] [ 0.150843 0.23387 0.796034 ] [ 0.23387 0.349157 0.046034 ] [ 0.849157 0.76613 0.796034 ] [ 0.23387 0.849157 0.203966 ] [ 0.849157 0.26613 0.453966 ] [ 0.150843 0.73387 0.453966 ] [ 0.76613 0.150843 0.203966 ] [ 0.26613 0.150843 0.546034 ] [ 0.650843 0.73387 0.296034 ] [ 0.73387 0.849157 0.546034 ] [ 0.349157 0.26613 0.296034 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.5824831 "source-unit" "angstrom" } "c" { "source-value" 10.40677473 "source-unit" "angstrom" } }