{ "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" [ [ 0.565708 0 0.286582 ] [ 0.434292 0 0.713418 ] [ 0.73753 0 0.868069 ] [ 0.26247 0 0.131931 ] [ 0.065708 0.5 0.286582 ] [ 0.934292 0.5 0.713418 ] [ 0.23753 0.5 0.868069 ] [ 0.76247 0.5 0.131931 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.174703 0 0.594563 ] [ 0 0 0.5 ] [ 0.825297 0 0.405437 ] [ 0.674703 0.5 0.594563 ] [ 0.5 0.5 0.5 ] [ 0.325297 0.5 0.405437 ] [ 0.265443 0.5 0.147726 ] [ 0.510069 0.266779 0.391807 ] [ 0.895407 0 0.664069 ] [ 0.489931 0.733221 0.608193 ] [ 0.734557 0.5 0.852274 ] [ 0.824658 0.267611 0.792907 ] [ 0.175342 0.267611 0.207093 ] [ 0.175342 0.732389 0.207093 ] [ 0.010069 0.233221 0.391807 ] [ 0.104593 0 0.335931 ] [ 0.989931 0.766779 0.608193 ] [ 0.824658 0.732389 0.792907 ] [ 0.765443 0 0.147726 ] [ 0.010069 0.766779 0.391807 ] [ 0.395407 0.5 0.664069 ] [ 0.989931 0.233221 0.608193 ] [ 0.234557 0 0.852274 ] [ 0.324658 0.767611 0.792907 ] [ 0.675342 0.767611 0.207093 ] [ 0.675342 0.232389 0.207093 ] [ 0.510069 0.733221 0.391807 ] [ 0.604593 0.5 0.335931 ] [ 0.489931 0.266779 0.608193 ] [ 0.324658 0.232389 0.792907 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Pr" "Pr" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "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" 20.2486771718 "source-unit" "angstrom" } "b" { "source-value" 5.99734539212 "source-unit" "angstrom" } "c" { "source-value" 12.0577163997 "source-unit" "angstrom" } "beta" { "source-value" 154.841179281 "source-unit" "degree" } }