{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmce" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.825734 0.5 ] [ 0.693194 0 0.806791 ] [ 0.306806 0 0.193209 ] [ 0.193194 0 0.693209 ] [ 0 0.825734 0 ] [ 0.5 0.174266 0.5 ] [ 0.806806 0 0.306791 ] [ 0 0.174266 0 ] [ 0 0.325734 0.5 ] [ 0.193194 0.5 0.806791 ] [ 0.806806 0.5 0.193209 ] [ 0.693194 0.5 0.693209 ] [ 0.5 0.325734 0 ] [ 0 0.674266 0.5 ] [ 0.306806 0.5 0.306791 ] [ 0.5 0.674266 0 ] [ 0.5 0.862674 0 ] [ 0.5 0.137326 0 ] [ 0 0.137326 0.5 ] [ 0 0.862674 0.5 ] [ 0 0.362674 0 ] [ 0 0.637326 0 ] [ 0.5 0.637326 0.5 ] [ 0.5 0.362674 0.5 ] [ 0.129039 0.865865 0.371469 ] [ 0.629039 0.134135 0.128531 ] [ 0.629039 0.865865 0.128531 ] [ 0.370961 0.134135 0.871469 ] [ 0.870961 0.134135 0.628531 ] [ 0.129039 0.134135 0.371469 ] [ 0.870961 0.865865 0.628531 ] [ 0.370961 0.865865 0.871469 ] [ 0.629039 0.365865 0.371469 ] [ 0.129039 0.634135 0.128531 ] [ 0.129039 0.365865 0.128531 ] [ 0.870961 0.634135 0.871469 ] [ 0.370961 0.634135 0.628531 ] [ 0.629039 0.634135 0.371469 ] [ 0.370961 0.365865 0.628531 ] [ 0.870961 0.365865 0.871469 ] [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "B" "B" "B" "B" "B" "B" "B" "B" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" 7.38519812848 "source-unit" "angstrom" } "b" { "source-value" 15.9078777522 "source-unit" "angstrom" } "c" { "source-value" 7.41952413 "source-unit" "angstrom" } }