{ "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 0.5 0.5 ] [ 0 0 0.5 ] [ 0.791896 0.75 0.97256 ] [ 0.208104 0.25 0.02744 ] [ 0.120359 0.390852 0.801806 ] [ 0.879641 0.609148 0.198194 ] [ 0.879641 0.890852 0.198194 ] [ 0.26534 0.75 0.898208 ] [ 0.73466 0.25 0.101792 ] [ 0.120359 0.109148 0.801806 ] [ 0.332649 0.111982 0.348312 ] [ 0.667351 0.888018 0.651688 ] [ 0.667351 0.611982 0.651688 ] [ 0.332649 0.388018 0.348312 ] ] } "species" { "source-value" [ "Cu" "Cu" "W" "W" "O" "O" "O" "O" "O" "O" "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" 3.7848007346 "source-unit" "angstrom" } "b" { "source-value" 9.81154342 "source-unit" "angstrom" } "c" { "source-value" 5.28484529314 "source-unit" "angstrom" } "beta" { "source-value" 105.730657546 "source-unit" "degree" } }