{ "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" [ [ 0.003089 0 0.254858 ] [ 0.996911 0 0.745142 ] [ 0.503089 0.5 0.254858 ] [ 0.496911 0.5 0.745142 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.950911 0.5 0.22244 ] [ 0.049089 0.5 0.77756 ] [ 0.727582 0.230685 0.701572 ] [ 0.272418 0.230685 0.298428 ] [ 0.272418 0.769315 0.298428 ] [ 0.727582 0.769315 0.701572 ] [ 0.450911 0 0.22244 ] [ 0.549089 0 0.77756 ] [ 0.227582 0.730685 0.701572 ] [ 0.772418 0.730685 0.298428 ] [ 0.772418 0.269315 0.298428 ] [ 0.227582 0.269315 0.701572 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Pr" "Pr" "Ru" "Ru" "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" 10.5272067791 "source-unit" "angstrom" } "b" { "source-value" 6.07426132 "source-unit" "angstrom" } "c" { "source-value" 8.59694169682 "source-unit" "angstrom" } "beta" { "source-value" 144.406575421 "source-unit" "degree" } }