{ "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" [ [ 0.769324 0.965115 0.694029 ] [ 0.769324 0.034885 0.194029 ] [ 0.230676 0.965115 0.805971 ] [ 0.230676 0.034885 0.305971 ] [ 0.269324 0.465115 0.694029 ] [ 0.269324 0.534885 0.194029 ] [ 0.730676 0.465115 0.805971 ] [ 0.730676 0.534885 0.305971 ] [ 0.028978 0.727843 0.521678 ] [ 0.028978 0.272157 0.021678 ] [ 0.971022 0.727843 0.978322 ] [ 0.971022 0.272157 0.478322 ] [ 0.528978 0.227843 0.521678 ] [ 0.528978 0.772157 0.021678 ] [ 0.471022 0.227843 0.978322 ] [ 0.471022 0.772157 0.478322 ] [ 0.75 0.75 0 ] [ 0.114341 0.147517 0.588449 ] [ 0.114341 0.852483 0.088449 ] [ 0 0.777528 0.75 ] [ 0 0.5 0.5 ] [ 0 0.222472 0.25 ] [ 0 0.5 0 ] [ 0.885659 0.147517 0.911551 ] [ 0.885659 0.852483 0.411551 ] [ 0.25 0.75 0.5 ] [ 0.25 0.25 0 ] [ 0.614341 0.647517 0.588449 ] [ 0.614341 0.352483 0.088449 ] [ 0.5 0.277528 0.75 ] [ 0.5 0 0.5 ] [ 0.5 0.722472 0.25 ] [ 0.5 0 0 ] [ 0.385659 0.647517 0.911551 ] [ 0.385659 0.352483 0.411551 ] [ 0.75 0.25 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "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" 9.19732915 "source-unit" "angstrom" } "b" { "source-value" 8.63644764 "source-unit" "angstrom" } "c" { "source-value" 8.42733875 "source-unit" "angstrom" } "beta" { "source-value" 91.22975983 "source-unit" "degree" } }