{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.863719 0.5 ] [ 0.5 0.136281 0.5 ] [ 0 0.363719 0.5 ] [ 0 0.636281 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0 0.214646 0 ] [ 0 0.917168 0 ] [ 0 0.785354 0 ] [ 0 0.082832 0 ] [ 0.5 0.714646 0 ] [ 0.5 0.417168 0 ] [ 0.5 0.285354 0 ] [ 0.5 0.582832 0 ] [ 0 0.849383 0 ] [ 0 0.941772 0.5 ] [ 0 0.058228 0.5 ] [ 0.5 0.942552 0 ] [ 0.5 0.779385 0 ] [ 0.5 0.057448 0 ] [ 0 0.150617 0 ] [ 0.5 0.220615 0 ] [ 0.5 0.349383 0 ] [ 0.5 0.441772 0.5 ] [ 0.5 0.558228 0.5 ] [ 0 0.442552 0 ] [ 0 0.279385 0 ] [ 0 0.557448 0 ] [ 0.5 0.650617 0 ] [ 0 0.720615 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "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" 3.86713594858 "source-unit" "angstrom" } "b" { "source-value" 29.1586014634 "source-unit" "angstrom" } "c" { "source-value" 3.85376184 "source-unit" "angstrom" } }