{ "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 0.5 0 ] [ 0.101006 0 0.801568 ] [ 0.699249 0.5 0.099797 ] [ 0.097872 0.5 0.299203 ] [ 0.800751 0 0.900203 ] [ 0.69772 0 0.600132 ] [ 0.902128 0.5 0.700797 ] [ 0.80228 0.5 0.399868 ] [ 0.898994 0 0.198432 ] [ 0.5 0 0 ] [ 0.601006 0.5 0.801568 ] [ 0.199249 0 0.099797 ] [ 0.597872 0 0.299203 ] [ 0.300751 0.5 0.900203 ] [ 0.19772 0.5 0.600132 ] [ 0.402128 0 0.700797 ] [ 0.30228 0 0.399868 ] [ 0.398994 0.5 0.198432 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.95042 0 0.850145 ] [ 0.04958 0 0.149855 ] [ 0.053018 0.5 0.657901 ] [ 0.946982 0.5 0.342099 ] [ 0.6505 0 0.950466 ] [ 0.149152 0 0.450125 ] [ 0.751183 0.5 0.748463 ] [ 0.8495 0.5 0.049534 ] [ 0.748817 0 0.251537 ] [ 0.850848 0 0.549875 ] [ 0.45042 0.5 0.850145 ] [ 0.54958 0.5 0.149855 ] [ 0.553018 0 0.657901 ] [ 0.446982 0 0.342099 ] [ 0.1505 0.5 0.950466 ] [ 0.649152 0.5 0.450125 ] [ 0.251183 0 0.748463 ] [ 0.3495 0 0.049534 ] [ 0.248817 0.5 0.251537 ] [ 0.350848 0.5 0.549875 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Cu" "Cu" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 13.01979354 "source-unit" "angstrom" } "b" { "source-value" 3.02533308 "source-unit" "angstrom" } "c" { "source-value" 10.01424513 "source-unit" "angstrom" } "beta" { "source-value" 101.48809102 "source-unit" "degree" } }