{ "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 0.260926 0 ] [ 0 0.739074 0 ] [ 0 0.191369 0.5 ] [ 0 0.808631 0.5 ] [ 0.373011 0 0.653716 ] [ 0.626989 0 0.346284 ] [ 0.5 0.760926 0 ] [ 0.5 0.239074 0 ] [ 0.5 0.691369 0.5 ] [ 0.5 0.308631 0.5 ] [ 0.873011 0.5 0.653716 ] [ 0.126989 0.5 0.346284 ] [ 0.164847 0 0.147289 ] [ 0.835153 0 0.852711 ] [ 0.664847 0.5 0.147289 ] [ 0.335153 0.5 0.852711 ] [ 0.714929 0.132278 0.734198 ] [ 0.285071 0.867722 0.265802 ] [ 0.097966 0 0.852268 ] [ 0.714929 0.867722 0.734198 ] [ 0.285071 0.132278 0.265802 ] [ 0.902034 0 0.147732 ] [ 0.214929 0.632278 0.734198 ] [ 0.785071 0.367722 0.265802 ] [ 0.597966 0.5 0.852268 ] [ 0.214929 0.367722 0.734198 ] [ 0.785071 0.632278 0.265802 ] [ 0.402034 0.5 0.147732 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Fe" "Fe" "Fe" "Fe" "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" 7.53706710895 "source-unit" "angstrom" } "b" { "source-value" 11.7160194635 "source-unit" "angstrom" } "c" { "source-value" 6.93143961194 "source-unit" "angstrom" } "beta" { "source-value" 103.005289971 "source-unit" "degree" } }