{ "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 0 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.367707 0 0.711659 ] [ 0.632293 0 0.288341 ] [ 0.867707 0.5 0.711659 ] [ 0.132293 0.5 0.288341 ] [ 0.028576 0.261903 0.310675 ] [ 0.688824 0 0.111525 ] [ 0.971424 0.738097 0.689325 ] [ 0.234028 0 0.565365 ] [ 0.765972 0 0.434635 ] [ 0.971424 0.261903 0.689325 ] [ 0.311176 0 0.888475 ] [ 0.028576 0.738097 0.310675 ] [ 0.528576 0.761903 0.310675 ] [ 0.188824 0.5 0.111525 ] [ 0.471424 0.238097 0.689325 ] [ 0.734028 0.5 0.565365 ] [ 0.265972 0.5 0.434635 ] [ 0.471424 0.761903 0.689325 ] [ 0.811176 0.5 0.888475 ] [ 0.528576 0.238097 0.310675 ] ] } "species" { "source-value" [ "Ba" "Ba" "Mo" "Mo" "P" "P" "P" "P" "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" 8.38964184983 "source-unit" "angstrom" } "b" { "source-value" 5.36011358022 "source-unit" "angstrom" } "c" { "source-value" 7.98541631762 "source-unit" "angstrom" } "beta" { "source-value" 94.4225168332 "source-unit" "degree" } }