{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcan" } "basis-atom-coordinates" { "source-value" [ [ 0.761721 0.37997 0.428693 ] [ 0.761721 0.62003 0.071307 ] [ 0.738279 0.87997 0.571307 ] [ 0.738279 0.12003 0.928693 ] [ 0.261721 0.87997 0.071307 ] [ 0.261721 0.12003 0.428693 ] [ 0.238279 0.37997 0.928693 ] [ 0.238279 0.62003 0.571307 ] [ 0.727444 0 0.25 ] [ 0.772556 0.5 0.75 ] [ 0.272556 0 0.75 ] [ 0.227444 0.5 0.25 ] [ 0.520641 0.305859 0.178659 ] [ 0.520641 0.694141 0.321341 ] [ 0.979359 0.805859 0.821341 ] [ 0.979359 0.194141 0.678659 ] [ 0.479359 0.694141 0.821341 ] [ 0.479359 0.305859 0.678659 ] [ 0.020641 0.194141 0.178659 ] [ 0.020641 0.805859 0.321341 ] [ 0.618547 0.203108 0.143849 ] [ 0.618547 0.796892 0.356151 ] [ 0.881453 0.703108 0.856151 ] [ 0.881453 0.296892 0.643849 ] [ 0.381453 0.796892 0.856151 ] [ 0.381453 0.203108 0.643849 ] [ 0.118547 0.296892 0.143849 ] [ 0.118547 0.703108 0.356151 ] [ 0.47851 0.409112 0.112748 ] [ 0.47851 0.590888 0.387252 ] [ 0.02149 0.909112 0.887252 ] [ 0.02149 0.090888 0.612748 ] [ 0.52149 0.590888 0.887252 ] [ 0.52149 0.409112 0.612748 ] [ 0.97851 0.090888 0.112748 ] [ 0.97851 0.909112 0.387252 ] [ 0.959243 0.81329 0.21815 ] [ 0.959243 0.18671 0.28185 ] [ 0.540757 0.31329 0.78185 ] [ 0.540757 0.68671 0.71815 ] [ 0.040757 0.18671 0.78185 ] [ 0.040757 0.81329 0.71815 ] [ 0.459243 0.68671 0.21815 ] [ 0.459243 0.31329 0.28185 ] [ 0.897225 0.5 0.25 ] [ 0.602775 0 0.75 ] [ 0.102775 0.5 0.75 ] [ 0.397225 0 0.25 ] [ 0.649185 0.904763 0.075724 ] [ 0.649185 0.095237 0.424276 ] [ 0.850815 0.404763 0.924276 ] [ 0.850815 0.595237 0.575724 ] [ 0.350815 0.095237 0.924276 ] [ 0.350815 0.904763 0.575724 ] [ 0.149185 0.595237 0.075724 ] [ 0.149185 0.404763 0.424276 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Gd" "Gd" "Gd" "Gd" "C" "C" "C" "C" "C" "C" "C" "C" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 7.10297672 "source-unit" "angstrom" } "b" { "source-value" 9.65597358 "source-unit" "angstrom" } "c" { "source-value" 11.95948181 "source-unit" "angstrom" } }