{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.70173 0 0.06413 ] [ 0.29827 0 0.93587 ] [ 0.20173 0.5 0.06413 ] [ 0.79827 0.5 0.93587 ] [ 0.281789 0 0.678842 ] [ 0.76416 0 0.562762 ] [ 0.264231 0 0.185937 ] [ 0.23584 0 0.437238 ] [ 0.718211 0 0.321158 ] [ 0.735769 0 0.814063 ] [ 0.781789 0.5 0.678842 ] [ 0.26416 0.5 0.562762 ] [ 0.764231 0.5 0.185937 ] [ 0.73584 0.5 0.437238 ] [ 0.218211 0.5 0.321158 ] [ 0.235769 0.5 0.814063 ] [ 0.881807 0 0.651854 ] [ 0 0 0.5 ] [ 0.560788 0 0.736482 ] [ 0.353455 0 0.588368 ] [ 0.646545 0 0.411632 ] [ 0.118193 0 0.348146 ] [ 0.439212 0 0.263518 ] [ 0.867563 0 0.170087 ] [ 0.33776 0 0.076981 ] [ 0.66224 0 0.923019 ] [ 0.132437 0 0.829913 ] [ 0.381807 0.5 0.651854 ] [ 0.5 0.5 0.5 ] [ 0.060788 0.5 0.736482 ] [ 0.853455 0.5 0.588368 ] [ 0.146545 0.5 0.411632 ] [ 0.618193 0.5 0.348146 ] [ 0.939212 0.5 0.263518 ] [ 0.367563 0.5 0.170087 ] [ 0.83776 0.5 0.076981 ] [ 0.16224 0.5 0.923019 ] [ 0.632437 0.5 0.829913 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.65681699 "source-unit" "angstrom" } "b" { "source-value" 4.48467461 "source-unit" "angstrom" } "c" { "source-value" 23.72315217 "source-unit" "angstrom" } "beta" { "source-value" 92.37410412 "source-unit" "degree" } }