{ "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 0.5 0.5 ] [ 0.927051 0 0.973913 ] [ 0.072949 0 0.026087 ] [ 0.5 0 0.5 ] [ 0.427051 0.5 0.973913 ] [ 0.572949 0.5 0.026087 ] [ 0.151696 0.5 0.664302 ] [ 0.785888 0 0.785516 ] [ 0.848304 0.5 0.335698 ] [ 0.714112 0.5 0.214484 ] [ 0.651696 0 0.664302 ] [ 0.285888 0.5 0.785516 ] [ 0.348304 0 0.335698 ] [ 0.214112 0 0.214484 ] [ 0.135917 0 0.392516 ] [ 0.013207 0 0.261807 ] [ 0.850204 0 0.103235 ] [ 0.71648 0 0.9715 ] [ 0.149796 0 0.896765 ] [ 0.074687 0.5 0.79216 ] [ 0.925313 0.5 0.20784 ] [ 0.986793 0 0.738193 ] [ 0.78352 0.5 0.0285 ] [ 0.713993 0 0.469069 ] [ 0.786007 0.5 0.530931 ] [ 0.864083 0 0.607484 ] [ 0.635917 0.5 0.392516 ] [ 0.513207 0.5 0.261807 ] [ 0.350204 0.5 0.103235 ] [ 0.21648 0.5 0.9715 ] [ 0.649796 0.5 0.896765 ] [ 0.574687 0 0.79216 ] [ 0.425313 0 0.20784 ] [ 0.486793 0.5 0.738193 ] [ 0.28352 0 0.0285 ] [ 0.213993 0.5 0.469069 ] [ 0.286007 0 0.530931 ] [ 0.364083 0.5 0.607484 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "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" 28.59927826 "source-unit" "angstrom" } "b" { "source-value" 3.85410641 "source-unit" "angstrom" } "c" { "source-value" 5.63139828 "source-unit" "angstrom" } "beta" { "source-value" 100.90379189 "source-unit" "degree" } }