{ "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" [ [ 0.654947 0 0.12987 ] [ 0 0.680254 0.5 ] [ 0 0.319746 0.5 ] [ 0.345053 0 0.87013 ] [ 0.154947 0.5 0.12987 ] [ 0.5 0.180254 0.5 ] [ 0.5 0.819746 0.5 ] [ 0.845053 0.5 0.87013 ] [ 0.753654 0 0.717365 ] [ 0 0.842766 0 ] [ 0 0.157234 0 ] [ 0.246346 0 0.282635 ] [ 0.253654 0.5 0.717365 ] [ 0.5 0.342766 0 ] [ 0.5 0.657234 0 ] [ 0.746346 0.5 0.282635 ] [ 0.845428 0 0.082985 ] [ 0.624209 0 0.43505 ] [ 0.101059 0.829179 0.317492 ] [ 0.101059 0.170821 0.317492 ] [ 0.118046 0.343055 0.873712 ] [ 0.118046 0.656945 0.873712 ] [ 0.881954 0.656945 0.126288 ] [ 0.881954 0.343055 0.126288 ] [ 0.898941 0.170821 0.682508 ] [ 0.898941 0.829179 0.682508 ] [ 0.375791 0 0.56495 ] [ 0.154572 0 0.917015 ] [ 0.345428 0.5 0.082985 ] [ 0.124209 0.5 0.43505 ] [ 0.601059 0.329179 0.317492 ] [ 0.601059 0.670821 0.317492 ] [ 0.618046 0.843055 0.873712 ] [ 0.618046 0.156945 0.873712 ] [ 0.381954 0.156945 0.126288 ] [ 0.381954 0.843055 0.126288 ] [ 0.398941 0.670821 0.682508 ] [ 0.398941 0.329179 0.682508 ] [ 0.875791 0.5 0.56495 ] [ 0.654572 0.5 0.917015 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 10.08393139 "source-unit" "angstrom" } "b" { "source-value" 8.33720364 "source-unit" "angstrom" } "c" { "source-value" 5.87188962 "source-unit" "angstrom" } "beta" { "source-value" 93.32275175 "source-unit" "degree" } }