{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.14077 0.523986 0.268052 ] [ 0.14077 0.476014 0.768052 ] [ 0.85923 0.523986 0.231948 ] [ 0.85923 0.476014 0.731948 ] [ 0.64077 0.023986 0.268052 ] [ 0.64077 0.976014 0.768052 ] [ 0.35923 0.023986 0.231948 ] [ 0.35923 0.976014 0.731948 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.833396 0.154452 0.361198 ] [ 0.833396 0.845548 0.861198 ] [ 0.070537 0.318847 0.45914 ] [ 0 0.847071 0.25 ] [ 0.929463 0.318847 0.04086 ] [ 0.070537 0.681153 0.95914 ] [ 0 0.152929 0.75 ] [ 0.929463 0.681153 0.54086 ] [ 0.166604 0.154452 0.138802 ] [ 0.166604 0.845548 0.638802 ] [ 0.333396 0.654452 0.361198 ] [ 0.333396 0.345548 0.861198 ] [ 0.570537 0.818847 0.45914 ] [ 0.5 0.347071 0.25 ] [ 0.429463 0.818847 0.04086 ] [ 0.570537 0.181153 0.95914 ] [ 0.5 0.652929 0.75 ] [ 0.429463 0.181153 0.54086 ] [ 0.666604 0.654452 0.138802 ] [ 0.666604 0.345548 0.638802 ] ] } "species" { "source-value" [ "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ti" "Ti" "Ti" "Ti" "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" 12.30098764 "source-unit" "angstrom" } "b" { "source-value" 5.34156236 "source-unit" "angstrom" } "c" { "source-value" 7.6908959 "source-unit" "angstrom" } "beta" { "source-value" 115.04332943 "source-unit" "degree" } }