{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmc2_1" } "basis-atom-coordinates" { "source-value" [ [ 0 0.870465 0.189675 ] [ 0 0.112759 0.315568 ] [ 0 0.129535 0.689675 ] [ 0 0.887241 0.815568 ] [ 0.5 0.370465 0.189675 ] [ 0.5 0.612759 0.315568 ] [ 0.5 0.629535 0.689675 ] [ 0.5 0.387241 0.815568 ] [ 0.5 0.05618 0.055702 ] [ 0.5 0.94382 0.555702 ] [ 0 0.55618 0.055702 ] [ 0 0.44382 0.555702 ] [ 0 0.783069 0.478097 ] [ 0 0.216931 0.978097 ] [ 0.5 0.283069 0.478097 ] [ 0.5 0.716931 0.978097 ] [ 0.5 0.8571 0.999682 ] [ 0.5 0.184105 0.130661 ] [ 0.5 0.996032 0.223614 ] [ 0.5 0.783963 0.334805 ] [ 0 0.954665 0.448226 ] [ 0.5 0.1429 0.499682 ] [ 0.5 0.815895 0.630661 ] [ 0.5 0.003968 0.723614 ] [ 0.5 0.216037 0.834805 ] [ 0 0.045335 0.948226 ] [ 0 0.3571 0.999682 ] [ 0 0.684105 0.130661 ] [ 0 0.496032 0.223614 ] [ 0 0.283963 0.334805 ] [ 0.5 0.454665 0.448226 ] [ 0 0.6429 0.499682 ] [ 0 0.315895 0.630661 ] [ 0 0.503968 0.723614 ] [ 0 0.716037 0.834805 ] [ 0.5 0.545335 0.948226 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "In" "In" "In" "In" "Bi" "Bi" "Bi" "Bi" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.21224682 "source-unit" "angstrom" } "b" { "source-value" 18.6348892 "source-unit" "angstrom" } "c" { "source-value" 12.96383559 "source-unit" "angstrom" } }