{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.872317 0 0.624599 ] [ 0.127683 0 0.375401 ] [ 0.785771 0.5 0.854517 ] [ 0.214229 0.5 0.145483 ] [ 0.372317 0.5 0.624599 ] [ 0.627683 0.5 0.375401 ] [ 0.285771 0 0.854517 ] [ 0.714229 0 0.145483 ] [ 0.904205 0.5 0.215719 ] [ 0.095795 0.5 0.784281 ] [ 0.404205 0 0.215719 ] [ 0.595795 0 0.784281 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0.134204 0.5 0.403127 ] [ 0.865796 0.5 0.596873 ] [ 0.951854 0.238237 0.114215 ] [ 0.105147 0.269485 0.630487 ] [ 0.185583 0 0.125685 ] [ 0.048146 0.238237 0.885785 ] [ 0.105147 0.730515 0.630487 ] [ 0.951854 0.761763 0.114215 ] [ 0.894853 0.730515 0.369513 ] [ 0.048146 0.761763 0.885785 ] [ 0.814417 0 0.874315 ] [ 0.894853 0.269485 0.369513 ] [ 0.634204 0 0.403127 ] [ 0.365796 0 0.596873 ] [ 0.451854 0.738237 0.114215 ] [ 0.605147 0.769485 0.630487 ] [ 0.685583 0.5 0.125685 ] [ 0.548146 0.738237 0.885785 ] [ 0.605147 0.230515 0.630487 ] [ 0.451854 0.261763 0.114215 ] [ 0.394853 0.230515 0.369513 ] [ 0.548146 0.261763 0.885785 ] [ 0.314417 0.5 0.874315 ] [ 0.394853 0.769485 0.369513 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cu" "Cu" "Cu" "Cu" "Te" "Te" "Te" "Te" "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" 10.3528569728 "source-unit" "angstrom" } "b" { "source-value" 5.8195848111 "source-unit" "angstrom" } "c" { "source-value" 10.2917201818 "source-unit" "angstrom" } "beta" { "source-value" 108.339654197 "source-unit" "degree" } }