{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.6163 0.048228 0.865884 ] [ 0.121264 0.082714 0.844037 ] [ 0.878736 0.582714 0.655963 ] [ 0.3837 0.548228 0.634116 ] [ 0.6163 0.451772 0.365884 ] [ 0.121264 0.417286 0.344037 ] [ 0.878736 0.917286 0.155963 ] [ 0.3837 0.951772 0.134116 ] [ 0.336902 0.542991 0.918806 ] [ 0.836917 0.56555 0.907417 ] [ 0.163083 0.06555 0.592583 ] [ 0.663098 0.042991 0.581194 ] [ 0.336902 0.957009 0.418806 ] [ 0.836917 0.93445 0.407417 ] [ 0.163083 0.43445 0.092583 ] [ 0.663098 0.457009 0.081194 ] [ 0.248038 0.403942 0.995341 ] [ 0.352852 0.784793 0.927945 ] [ 0.885931 0.775592 0.861807 ] [ 0.857959 0.349802 0.859178 ] [ 0.394116 0.404986 0.837525 ] [ 0.605884 0.904986 0.662475 ] [ 0.142041 0.849802 0.640822 ] [ 0.114069 0.275592 0.638193 ] [ 0.647148 0.284793 0.572055 ] [ 0.248038 0.096058 0.495341 ] [ 0.751962 0.903942 0.504659 ] [ 0.352852 0.715207 0.427945 ] [ 0.885931 0.724408 0.361807 ] [ 0.857959 0.150198 0.359178 ] [ 0.394116 0.095014 0.337525 ] [ 0.605884 0.595014 0.162475 ] [ 0.142041 0.650198 0.140822 ] [ 0.114069 0.224408 0.138193 ] [ 0.647148 0.215207 0.072055 ] [ 0.751962 0.596058 0.004659 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "B" "B" "B" "B" "B" "B" "B" "B" "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" 8.47475512 "source-unit" "angstrom" } "b" { "source-value" 5.61339418 "source-unit" "angstrom" } "c" { "source-value" 12.52261445 "source-unit" "angstrom" } "beta" { "source-value" 90.84827907 "source-unit" "degree" } }