{ "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" [ [ 0.226799 0.319626 0.635891 ] [ 0.726799 0.180374 0.135891 ] [ 0.773201 0.680374 0.364109 ] [ 0.273201 0.819626 0.864109 ] [ 0.253494 0.46435 0.134446 ] [ 0.753494 0.03565 0.634446 ] [ 0.746506 0.53565 0.865554 ] [ 0.246506 0.96435 0.365554 ] [ 0.930099 0.104119 0.858958 ] [ 0.487853 0.122979 0.470956 ] [ 0.667947 0.468232 0.115127 ] [ 0.430099 0.395881 0.358958 ] [ 0.124019 0.152037 0.289416 ] [ 0.332053 0.531768 0.884873 ] [ 0.850627 0.216594 0.531173 ] [ 0.375981 0.652037 0.210584 ] [ 0.167947 0.031768 0.615127 ] [ 0.052256 0.461017 0.32244 ] [ 0.447744 0.961017 0.17756 ] [ 0.512147 0.877021 0.529044 ] [ 0.649373 0.716594 0.968827 ] [ 0.012147 0.622979 0.029044 ] [ 0.069901 0.895881 0.141042 ] [ 0.149373 0.783406 0.468827 ] [ 0.350627 0.283406 0.031173 ] [ 0.987853 0.377021 0.970956 ] [ 0.552256 0.038983 0.82244 ] [ 0.569901 0.604119 0.641042 ] [ 0.624019 0.347963 0.789416 ] [ 0.947744 0.538983 0.67756 ] [ 0.832053 0.968232 0.384873 ] [ 0.875981 0.847963 0.710584 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Zr" "Zr" "Zr" "Zr" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 6.682994189 "source-unit" "angstrom" } "b" { "source-value" 9.72083378 "source-unit" "angstrom" } "c" { "source-value" 7.49115943535 "source-unit" "angstrom" } "beta" { "source-value" 97.8144900116 "source-unit" "degree" } }