{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-3m1" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.338372 ] [ 0.333333 0.666667 0.661628 ] [ 0 0 0 ] [ 0.333333 0.666667 0.176389 ] [ 0.666667 0.333333 0.823611 ] [ 0 0 0.5 ] [ 0.343431 0.171715 0.67528 ] [ 0.828285 0.171715 0.67528 ] [ 0.828285 0.656569 0.67528 ] [ 0.171715 0.828285 0.32472 ] [ 0.656569 0.828285 0.32472 ] [ 0.171715 0.343431 0.32472 ] [ 0.5 0 0 ] [ 0.5 0.5 0 ] [ 0 0.5 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ta" "Ta" "Ni" "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" 5.82541582598 "source-unit" "angstrom" } "c" { "source-value" 7.16392543 "source-unit" "angstrom" } }