{ "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" [ [ 0.402257 0.249307 0.251078 ] [ 0.597743 0.249307 0.748922 ] [ 0.402257 0.750693 0.251078 ] [ 0.597743 0.750693 0.748922 ] [ 0.902257 0.749307 0.251078 ] [ 0.097743 0.749307 0.748922 ] [ 0.902257 0.250693 0.251078 ] [ 0.097743 0.250693 0.748922 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0 0.834917 0.5 ] [ 0.5 0.836004 0 ] [ 0.5 0.163996 0 ] [ 0 0.165083 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.334917 0.5 ] [ 0 0.336004 0 ] [ 0 0.663996 0 ] [ 0.5 0.665083 0.5 ] [ 0 0.5 0.5 ] [ 0.836908 0.831432 0.893168 ] [ 0.163092 0.831432 0.106832 ] [ 0.336116 0.171714 0.606113 ] [ 0.336116 0.828286 0.606113 ] [ 0.663884 0.171714 0.393887 ] [ 0.168953 0 0.405954 ] [ 0.663884 0.828286 0.393887 ] [ 0.836908 0.168568 0.893168 ] [ 0.323998 0 0.900347 ] [ 0.163092 0.168568 0.106832 ] [ 0.676002 0 0.099653 ] [ 0.831047 0 0.594046 ] [ 0.336908 0.331432 0.893168 ] [ 0.663092 0.331432 0.106832 ] [ 0.836116 0.671714 0.606113 ] [ 0.836116 0.328286 0.606113 ] [ 0.163884 0.671714 0.393887 ] [ 0.668953 0.5 0.405954 ] [ 0.163884 0.328286 0.393887 ] [ 0.336908 0.668568 0.893168 ] [ 0.823998 0.5 0.900347 ] [ 0.663092 0.668568 0.106832 ] [ 0.176002 0.5 0.099653 ] [ 0.331047 0.5 0.594046 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ti" "Ti" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "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" 5.13707403 "source-unit" "angstrom" } "b" { "source-value" 8.90146078 "source-unit" "angstrom" } "c" { "source-value" 10.1260618 "source-unit" "angstrom" } "beta" { "source-value" 90.04933412 "source-unit" "degree" } }