{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm2m" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.168315 0.852552 ] [ 0.5 0.168315 0.147448 ] [ 0 0.000379 0 ] [ 0 0.007372 0.5 ] [ 0.5 0.828232 0.339323 ] [ 0.5 0.828232 0.660677 ] [ 0 0.668315 0.852552 ] [ 0 0.668315 0.147448 ] [ 0.5 0.500379 0 ] [ 0.5 0.507372 0.5 ] [ 0 0.328232 0.339323 ] [ 0 0.328232 0.660677 ] [ 0.5 0.141337 0.589754 ] [ 0.5 0.141337 0.410246 ] [ 0 0.019678 0.760711 ] [ 0 0.019678 0.239289 ] [ 0.5 0.83846 0.093669 ] [ 0.5 0.83846 0.906331 ] [ 0 0.641337 0.589754 ] [ 0 0.641337 0.410246 ] [ 0.5 0.519678 0.760711 ] [ 0.5 0.519678 0.239289 ] [ 0 0.33846 0.093669 ] [ 0 0.33846 0.906331 ] [ 0.281749 0.237535 0.5 ] [ 0.243961 0.084156 0.331787 ] [ 0.243961 0.084156 0.668213 ] [ 0.718251 0.237535 0.5 ] [ 0.5 0.994246 0.5 ] [ 0.239734 0.913246 0.82013 ] [ 0.239734 0.913246 0.17987 ] [ 0.756039 0.084156 0.331787 ] [ 0.756039 0.084156 0.668213 ] [ 0.5 0.990656 0 ] [ 0.268581 0.766089 0 ] [ 0.760266 0.913246 0.82013 ] [ 0.760266 0.913246 0.17987 ] [ 0.731419 0.766089 0 ] [ 0 0.173074 0.165501 ] [ 0 0.173074 0.834499 ] [ 0.781749 0.737535 0.5 ] [ 0.743961 0.584156 0.331787 ] [ 0.743961 0.584156 0.668213 ] [ 0.218251 0.737535 0.5 ] [ 0 0.494246 0.5 ] [ 0.739734 0.413246 0.82013 ] [ 0.739734 0.413246 0.17987 ] [ 0.256039 0.584156 0.331787 ] [ 0.256039 0.584156 0.668213 ] [ 0 0.490656 0 ] [ 0.768581 0.266089 0 ] [ 0.260266 0.413246 0.82013 ] [ 0.260266 0.413246 0.17987 ] [ 0.231419 0.266089 0 ] [ 0.5 0.673074 0.165501 ] [ 0.5 0.673074 0.834499 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.78931839 "source-unit" "angstrom" } "b" { "source-value" 10.18579233 "source-unit" "angstrom" } "c" { "source-value" 14.15879246 "source-unit" "angstrom" } }