{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-3" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.333333 0.666667 0.821438 ] [ 0.666667 0.333333 0.178562 ] [ 0 0 0 ] [ 0.666667 0.333333 0.742601 ] [ 0.333333 0.666667 0.257399 ] [ 0.871175 0.228991 0.821163 ] [ 0.357815 0.128825 0.821163 ] [ 0.771009 0.642185 0.821163 ] [ 0.666667 0.333333 0.524434 ] [ 0.333333 0.666667 0.475566 ] [ 0.228991 0.357815 0.178837 ] [ 0.642185 0.871175 0.178837 ] [ 0.128825 0.771009 0.178837 ] ] } "species" { "source-value" [ "Ba" "Na" "Na" "Mg" "P" "P" "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" 5.37287371 "source-unit" "angstrom" } "c" { "source-value" 7.04243448 "source-unit" "angstrom" } }