{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.087761 0.310989 0.158566 ] [ 0.912239 0.310989 0.841434 ] [ 0.087761 0.689011 0.158566 ] [ 0.912239 0.689011 0.841434 ] [ 0.587761 0.810989 0.158566 ] [ 0.412239 0.810989 0.841434 ] [ 0.587761 0.189011 0.158566 ] [ 0.412239 0.189011 0.841434 ] [ 0.763758 0 0.420539 ] [ 0.236242 0 0.579461 ] [ 0.263758 0.5 0.420539 ] [ 0.736242 0.5 0.579461 ] [ 0 0.757039 0 ] [ 0 0.242961 0 ] [ 0.5 0.257039 0 ] [ 0.5 0.742961 0 ] ] } "species" { "source-value" [ "Fe" "Fe" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "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" 7.56177574329 "source-unit" "angstrom" } "b" { "source-value" 8.56945225512 "source-unit" "angstrom" } "c" { "source-value" 3.72111733448 "source-unit" "angstrom" } "beta" { "source-value" 101.397580016 "source-unit" "degree" } }