{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.697208 0.407781 ] [ 0.25 0.197208 0.092219 ] [ 0.75 0.302792 0.592219 ] [ 0.75 0.802792 0.907781 ] [ 0.25 0.766464 0.09997 ] [ 0.25 0.266464 0.40003 ] [ 0.75 0.233536 0.90003 ] [ 0.75 0.733536 0.59997 ] [ 0.75 0.531207 0.177884 ] [ 0.75 0.031207 0.322116 ] [ 0.25 0.468793 0.822116 ] [ 0.25 0.968793 0.677884 ] [ 0.25 0.862346 0.0389 ] [ 0.25 0.362346 0.4611 ] [ 0.75 0.137654 0.9611 ] [ 0.75 0.637654 0.5389 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "H" "H" "H" "H" "Br" "Br" "Br" "Br" "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" 4.44627514 "source-unit" "angstrom" } "b" { "source-value" 7.71557815 "source-unit" "angstrom" } "c" { "source-value" 10.53073221 "source-unit" "angstrom" } }