{ "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" [ [ 0.247365 0 0.255656 ] [ 0.752635 0 0.744344 ] [ 0.747365 0.5 0.255656 ] [ 0.252635 0.5 0.744344 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.958554 0.273875 0.740275 ] [ 0.041446 0.273875 0.259725 ] [ 0.041446 0.726125 0.259725 ] [ 0.958554 0.726125 0.740275 ] [ 0.219142 0.5 0.145061 ] [ 0.780858 0.5 0.854939 ] [ 0.458554 0.773875 0.740275 ] [ 0.541446 0.773875 0.259725 ] [ 0.541446 0.226125 0.259725 ] [ 0.458554 0.226125 0.740275 ] [ 0.719142 0 0.145061 ] [ 0.280858 0 0.854939 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Sr" "Sr" "W" "W" "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" 10.7690635608 "source-unit" "angstrom" } "b" { "source-value" 6.12427491671 "source-unit" "angstrom" } "c" { "source-value" 6.21433286312 "source-unit" "angstrom" } "beta" { "source-value" 126.267118262 "source-unit" "degree" } }