{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.008603 0.042741 0.25 ] [ 0.508603 0.457259 0.75 ] [ 0.491397 0.542741 0.25 ] [ 0.991397 0.957259 0.75 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.560908 0.993829 0.25 ] [ 0.060908 0.506171 0.75 ] [ 0.939092 0.493829 0.25 ] [ 0.439092 0.006171 0.75 ] [ 0.786623 0.213183 0.968211 ] [ 0.286623 0.286817 0.031789 ] [ 0.713377 0.713183 0.531789 ] [ 0.213377 0.786817 0.468211 ] [ 0.213377 0.786817 0.031789 ] [ 0.713377 0.713183 0.968211 ] [ 0.286623 0.286817 0.468211 ] [ 0.786623 0.213183 0.531789 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Zr" "Zr" "Zr" "Zr" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.08830825 "source-unit" "angstrom" } "b" { "source-value" 7.15495986 "source-unit" "angstrom" } "c" { "source-value" 10.07677713 "source-unit" "angstrom" } }