{ "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 0 0 ] [ 0 0.5 0.5 ] [ 0.466956 0.544865 0.849839 ] [ 0.533044 0.044865 0.650161 ] [ 0.533044 0.455135 0.150161 ] [ 0.466956 0.955135 0.349839 ] [ 0.997881 0.585161 0.849671 ] [ 0.002119 0.085161 0.650329 ] [ 0.002119 0.414839 0.150329 ] [ 0.997881 0.914839 0.349671 ] [ 0.502193 0.883079 0.802816 ] [ 0.497807 0.383079 0.697184 ] [ 0.50352 0.800773 0.537189 ] [ 0.49648 0.300773 0.962811 ] [ 0.49648 0.199227 0.462811 ] [ 0.50352 0.699227 0.037189 ] [ 0.502193 0.616921 0.302816 ] [ 0.497807 0.116921 0.197184 ] ] } "species" { "source-value" [ "Ba" "Ba" "Nb" "Nb" "Nb" "Nb" "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" 4.01042916238 "source-unit" "angstrom" } "b" { "source-value" 6.14093136 "source-unit" "angstrom" } "c" { "source-value" 10.6762278381 "source-unit" "angstrom" } "beta" { "source-value" 90.3443352889 "source-unit" "degree" } }