{ "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 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.741589 ] [ 0.666667 0.333333 0.258411 ] [ 0.824062 0.648125 0.32996 ] [ 0.175938 0.824062 0.67004 ] [ 0.175938 0.351875 0.67004 ] [ 0.351875 0.175938 0.32996 ] [ 0.824062 0.175938 0.32996 ] [ 0.666667 0.333333 0.061313 ] [ 0.333333 0.666667 0.938687 ] [ 0.648125 0.824062 0.67004 ] ] } "species" { "source-value" [ "Ba" "Zr" "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" 5.33619938208 "source-unit" "angstrom" } "c" { "source-value" 7.70731375 "source-unit" "angstrom" } }