{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.24875 0.353312 ] [ 0.25 0.75125 0.646688 ] [ 0.75 0.74875 0.146688 ] [ 0.25 0.25125 0.853312 ] [ 0.25 0.919818 0.888703 ] [ 0.75 0.080182 0.111297 ] [ 0.25 0.419818 0.611297 ] [ 0.75 0.580182 0.388703 ] [ 0.75 0.575362 0.887148 ] [ 0.25 0.424638 0.112852 ] [ 0.75 0.075362 0.612852 ] [ 0.25 0.924638 0.387148 ] [ 0.25 0.928964 0.076691 ] [ 0.75 0.071036 0.923309 ] [ 0.25 0.428964 0.423309 ] [ 0.75 0.571036 0.576691 ] [ 0.25 0.014115 0.717151 ] [ 0.75 0.985885 0.282849 ] [ 0.25 0.514115 0.782849 ] [ 0.75 0.485884 0.217151 ] [ 0.25 0.623116 0.018638 ] [ 0.75 0.376884 0.981362 ] [ 0.25 0.123116 0.481362 ] [ 0.75 0.876884 0.518638 ] [ 0.75 0.788014 0.828482 ] [ 0.25 0.211986 0.171518 ] [ 0.75 0.288014 0.671518 ] [ 0.25 0.711986 0.328482 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "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" 3.66544559 "source-unit" "angstrom" } "b" { "source-value" 10.79125633 "source-unit" "angstrom" } "c" { "source-value" 12.68673383 "source-unit" "angstrom" } }