{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.168366 0.237551 0.628625 ] [ 0.831634 0.237551 0.871375 ] [ 0.831634 0.762449 0.371375 ] [ 0.168366 0.762449 0.128625 ] [ 0 0.718721 0.75 ] [ 0 0.281279 0.25 ] [ 0.668366 0.737551 0.628625 ] [ 0.331634 0.737551 0.871375 ] [ 0.331634 0.262449 0.371375 ] [ 0.668366 0.262449 0.128625 ] [ 0.5 0.218721 0.75 ] [ 0.5 0.781279 0.25 ] [ 0.073508 0.232903 0.940107 ] [ 0.926492 0.232903 0.559893 ] [ 0.926492 0.767097 0.059893 ] [ 0.073508 0.767097 0.440107 ] [ 0.25 0.25 0 ] [ 0.25 0.75 0.5 ] [ 0.573508 0.732903 0.940107 ] [ 0.426492 0.732903 0.559893 ] [ 0.426492 0.267097 0.059893 ] [ 0.573508 0.267097 0.440107 ] [ 0.75 0.75 0 ] [ 0.75 0.25 0.5 ] [ 0.158793 0.457769 0.893006 ] [ 0.841207 0.457769 0.606994 ] [ 0.841207 0.542231 0.106994 ] [ 0.158793 0.542231 0.393006 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.658793 0.957769 0.893006 ] [ 0.341207 0.957769 0.606994 ] [ 0.341207 0.042231 0.106994 ] [ 0.658793 0.042231 0.393006 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 14.5562603496 "source-unit" "angstrom" } "b" { "source-value" 5.60900969 "source-unit" "angstrom" } "c" { "source-value" 9.57150139507 "source-unit" "angstrom" } "beta" { "source-value" 102.889091853 "source-unit" "degree" } }