{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmc2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.924112 0.156551 ] [ 0.5 0.075888 0.656551 ] [ 0.5 0.903229 0.338544 ] [ 0 0.839598 0.890897 ] [ 0 0.160402 0.390897 ] [ 0 0.162063 0.11061 ] [ 0.5 0.096771 0.838544 ] [ 0 0.837937 0.61061 ] [ 0 0.424112 0.156551 ] [ 0 0.575888 0.656551 ] [ 0 0.403229 0.338544 ] [ 0.5 0.339598 0.890897 ] [ 0.5 0.660402 0.390897 ] [ 0.5 0.662063 0.11061 ] [ 0 0.596771 0.838544 ] [ 0.5 0.337937 0.61061 ] [ 0 0.079422 0.253689 ] [ 0 0.920578 0.753689 ] [ 0.5 0.996317 0.500032 ] [ 0.5 0.003683 0.000032 ] [ 0.5 0.579422 0.253689 ] [ 0.5 0.420578 0.753689 ] [ 0 0.496317 0.500032 ] [ 0 0.503683 0.000032 ] [ 0 0.781193 0.231409 ] [ 0 0.218807 0.731409 ] [ 0 0.161459 0.96157 ] [ 0 0.838541 0.46157 ] [ 0 0.15561 0.543982 ] [ 0 0.84439 0.043982 ] [ 0.5 0.281193 0.231409 ] [ 0.5 0.718807 0.731409 ] [ 0.5 0.661459 0.96157 ] [ 0.5 0.338541 0.46157 ] [ 0.5 0.65561 0.543982 ] [ 0.5 0.34439 0.043982 ] [ 0.5 0.075825 0.321019 ] [ 0.5 0.155794 0.018235 ] [ 0 0.768012 0.767629 ] [ 0.5 0.909549 0.684405 ] [ 0 0.073835 0.746883 ] [ 0 0.791974 0.131401 ] [ 0.5 0.844206 0.518235 ] [ 0 0.212847 0.877643 ] [ 0 0.011664 0.570812 ] [ 0 0.017318 0.933362 ] [ 0.5 0.150978 0.489647 ] [ 0 0.231988 0.267629 ] [ 0 0.926165 0.246883 ] [ 0 0.787153 0.377643 ] [ 0 0.988336 0.070812 ] [ 0 0.982682 0.433362 ] [ 0.5 0.849022 0.989647 ] [ 0.5 0.924175 0.821019 ] [ 0.5 0.090451 0.184405 ] [ 0 0.208026 0.631401 ] [ 0 0.575825 0.321019 ] [ 0 0.655794 0.018235 ] [ 0.5 0.268012 0.767629 ] [ 0 0.409549 0.684405 ] [ 0.5 0.573835 0.746883 ] [ 0.5 0.291974 0.131401 ] [ 0 0.344206 0.518235 ] [ 0.5 0.712847 0.877643 ] [ 0.5 0.511664 0.570812 ] [ 0.5 0.517318 0.933362 ] [ 0 0.650978 0.489647 ] [ 0.5 0.731988 0.267629 ] [ 0.5 0.426165 0.246883 ] [ 0.5 0.287153 0.377643 ] [ 0.5 0.488336 0.070812 ] [ 0.5 0.482682 0.433362 ] [ 0 0.349022 0.989647 ] [ 0 0.424175 0.821019 ] [ 0 0.590451 0.184405 ] [ 0.5 0.708026 0.631401 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Gd" "Gd" "Gd" "Gd" "Gd" "Gd" "Gd" "Gd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.20719409 "source-unit" "angstrom" } "b" { "source-value" 18.19960046 "source-unit" "angstrom" } "c" { "source-value" 27.02985785 "source-unit" "angstrom" } }