{ "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 0 0.5 ] [ 0.666667 0.333333 0.888042 ] [ 0.333333 0.666667 0.111958 ] [ 0 0 0 ] [ 0.318843 0.159421 0.13642 ] [ 0.840579 0.681157 0.13642 ] [ 0.840579 0.159421 0.13642 ] [ 0.681157 0.840579 0.86358 ] [ 0.159421 0.318843 0.86358 ] [ 0.159421 0.840579 0.86358 ] [ 0.666667 0.333333 0.609197 ] [ 0.333333 0.666667 0.390803 ] ] } "species" { "source-value" [ "Ba" "Mg" "Mg" "Fe" "H" "H" "H" "H" "H" "H" "H" "H" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.55655146577 "source-unit" "angstrom" } "c" { "source-value" 6.96986560075 "source-unit" "angstrom" } }