{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.938016 0.25 0.755895 ] [ 0.971064 0.75 0.767338 ] [ 0.028936 0.25 0.232662 ] [ 0.061984 0.75 0.244105 ] [ 0.5 0.5 0 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.213169 0.499536 0.1475 ] [ 0.213169 0.000464 0.1475 ] [ 0.302244 0.75 0.907204 ] [ 0.313166 0.25 0.400335 ] [ 0.322053 0.75 0.406038 ] [ 0.697756 0.25 0.092796 ] [ 0.677947 0.25 0.593962 ] [ 0.686834 0.75 0.599665 ] [ 0.786831 0.500464 0.8525 ] [ 0.786831 0.999536 0.8525 ] [ 0.176699 0.496698 0.656495 ] [ 0.176699 0.003302 0.656495 ] [ 0.290168 0.25 0.893285 ] [ 0.709832 0.75 0.106715 ] [ 0.823301 0.996698 0.343505 ] [ 0.823301 0.503302 0.343505 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.72340805 "source-unit" "angstrom" } "b" { "source-value" 6.10849482 "source-unit" "angstrom" } "c" { "source-value" 9.40937333 "source-unit" "angstrom" } "beta" { "source-value" 91.8202302 "source-unit" "degree" } }