{ "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" [ [ 0.051385 0 0.779069 ] [ 0.948615 0 0.220931 ] [ 0.551385 0.5 0.779069 ] [ 0.448615 0.5 0.220931 ] [ 0.169103 0.5 0.444409 ] [ 0.830897 0.5 0.555591 ] [ 0.751608 0.5 0.223148 ] [ 0.248392 0.5 0.776852 ] [ 0.122306 0.5 0.099406 ] [ 0.877694 0.5 0.900594 ] [ 0.669103 0 0.444409 ] [ 0.330897 0 0.555591 ] [ 0.251608 0 0.223148 ] [ 0.748392 0 0.776852 ] [ 0.622306 0 0.099406 ] [ 0.377694 0 0.900594 ] [ 0 0.5 0 ] [ 0.928134 0.5 0.69743 ] [ 0.071866 0.5 0.30257 ] [ 0.869312 0.5 0.378539 ] [ 0.130688 0.5 0.621461 ] [ 0.826572 0.5 0.0808 ] [ 0.173428 0.5 0.9192 ] [ 0.198935 0 0.430642 ] [ 0.873937 0 0.887935 ] [ 0.126063 0 0.112065 ] [ 0.757855 0.5 0.755639 ] [ 0.242145 0.5 0.244361 ] [ 0.801065 0 0.569358 ] [ 0.5 0 0 ] [ 0.428134 0 0.69743 ] [ 0.571866 0 0.30257 ] [ 0.369312 0 0.378539 ] [ 0.630688 0 0.621461 ] [ 0.326572 0 0.0808 ] [ 0.673428 0 0.9192 ] [ 0.698935 0.5 0.430642 ] [ 0.373937 0.5 0.887935 ] [ 0.626063 0.5 0.112065 ] [ 0.257855 0 0.755639 ] [ 0.742145 0 0.244361 ] [ 0.301065 0.5 0.569358 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "O" "O" "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" 15.11700649 "source-unit" "angstrom" } "b" { "source-value" 3.987348 "source-unit" "angstrom" } "c" { "source-value" 9.18606208 "source-unit" "angstrom" } "beta" { "source-value" 98.1089954 "source-unit" "degree" } }