{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccm2_1" } "basis-atom-coordinates" { "source-value" [ [ 0 0.141843 0.49743 ] [ 0 0.858157 0.99743 ] [ 0.5 0.641843 0.49743 ] [ 0.5 0.358157 0.99743 ] [ 0.5 0.910155 0.530724 ] [ 0.5 0.089845 0.030724 ] [ 0 0.410155 0.530724 ] [ 0 0.589845 0.030724 ] [ 0 0.921409 0.534045 ] [ 0 0.078591 0.034045 ] [ 0.5 0.82972 0.255532 ] [ 0.5 0.17028 0.755532 ] [ 0.5 0.022632 0.3384 ] [ 0.5 0.977368 0.8384 ] [ 0.5 0.198192 0.236969 ] [ 0.5 0.801808 0.736969 ] [ 0.5 0.421409 0.534045 ] [ 0.5 0.578591 0.034045 ] [ 0 0.32972 0.255532 ] [ 0 0.67028 0.755532 ] [ 0 0.522632 0.3384 ] [ 0 0.477368 0.8384 ] [ 0 0.698192 0.236969 ] [ 0 0.301808 0.736969 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Cu" "Cu" "Cu" "Cu" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.36862908157 "source-unit" "angstrom" } "b" { "source-value" 14.48152072 "source-unit" "angstrom" } "c" { "source-value" 5.76112291 "source-unit" "angstrom" } }