{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.826414 0.75 ] [ 0.5 0.173586 0.25 ] [ 0 0.326414 0.75 ] [ 0 0.673586 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.206883 0.75 ] [ 0.5 0.793117 0.25 ] [ 0 0.939583 0.75 ] [ 0 0.060417 0.25 ] [ 0 0.706883 0.75 ] [ 0 0.293117 0.25 ] [ 0.5 0.439583 0.75 ] [ 0.5 0.560417 0.25 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "H" "H" "H" "H" "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" 3.09561372 "source-unit" "angstrom" } "b" { "source-value" 11.87712228 "source-unit" "angstrom" } "c" { "source-value" 3.95847411 "source-unit" "angstrom" } }