{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/mmc" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.930558 ] [ 0.333333 0.666667 0.430558 ] [ 0.666667 0.333333 0.569442 ] [ 0.333333 0.666667 0.069442 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.333333 0.666667 0.674774 ] [ 0.666667 0.333333 0.174774 ] [ 0.666667 0.333333 0.325226 ] [ 0.333333 0.666667 0.825226 ] [ 0.820316 0.640633 0.096078 ] [ 0.179684 0.820316 0.596078 ] [ 0.640633 0.820316 0.596078 ] [ 0.359367 0.179684 0.096078 ] [ 0.820316 0.179684 0.096078 ] [ 0.179684 0.359367 0.903922 ] [ 0.179684 0.820316 0.903922 ] [ 0.179684 0.359367 0.596078 ] [ 0.640633 0.820316 0.903922 ] [ 0.359367 0.179684 0.403922 ] [ 0.820316 0.640633 0.403922 ] [ 0.820316 0.179684 0.403922 ] [ 0.505768 0.011536 0.25 ] [ 0.494232 0.505768 0.75 ] [ 0.011536 0.505768 0.75 ] [ 0.988464 0.494232 0.25 ] [ 0.505768 0.494232 0.25 ] [ 0.494232 0.988464 0.75 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Mo" "Mo" "Mo" "Mo" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 7.91244544126 "source-unit" "angstrom" } "c" { "source-value" 19.07480623 "source-unit" "angstrom" } }