{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0.504027 0.123462 0.821807 ] [ 0.495973 0.623462 0.678193 ] [ 0.004027 0.876538 0.178193 ] [ 0.995973 0.376538 0.321807 ] [ 0.495973 0.876538 0.178193 ] [ 0.504027 0.376538 0.321807 ] [ 0.995973 0.123462 0.821807 ] [ 0.004027 0.623462 0.678193 ] [ 0.25 0.025719 0.463781 ] [ 0.75 0.974281 0.536219 ] [ 0.25 0.474281 0.963781 ] [ 0.75 0.525719 0.036219 ] [ 0.75 0.183373 0.09619 ] [ 0.25 0.683373 0.40381 ] [ 0.25 0.816627 0.90381 ] [ 0.75 0.316627 0.59619 ] [ 0.75 0.88215 0.717186 ] [ 0.25 0.38215 0.782814 ] [ 0.25 0.11785 0.282814 ] [ 0.75 0.61785 0.217186 ] [ 0.25 0.47546 0.506257 ] [ 0.25 0.02454 0.006257 ] [ 0.75 0.97546 0.993743 ] [ 0.75 0.52454 0.493743 ] [ 0.75 0.384257 0.775414 ] [ 0.25 0.884257 0.724586 ] [ 0.25 0.615743 0.224586 ] [ 0.75 0.115743 0.275414 ] [ 0.957087 0.172538 0.558245 ] [ 0.042913 0.672538 0.941755 ] [ 0.457087 0.827462 0.441755 ] [ 0.542913 0.327462 0.058245 ] [ 0.042913 0.827462 0.441755 ] [ 0.957087 0.327462 0.058245 ] [ 0.542913 0.172538 0.558245 ] [ 0.457087 0.672538 0.941755 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.24914434 "source-unit" "angstrom" } "b" { "source-value" 9.40397984 "source-unit" "angstrom" } "c" { "source-value" 12.84994087 "source-unit" "angstrom" } }