{ "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" [ [ 0.297504 0 0.398771 ] [ 0.918972 0.5 0.163193 ] [ 0.081028 0.5 0.836807 ] [ 0.702496 0 0.601229 ] [ 0.797504 0.5 0.398771 ] [ 0.418972 0 0.163193 ] [ 0.581028 0 0.836807 ] [ 0.202496 0.5 0.601229 ] [ 0.794878 0.5 0.836393 ] [ 0 0 0 ] [ 0.205122 0.5 0.163607 ] [ 0.294878 0 0.836393 ] [ 0.5 0.5 0 ] [ 0.705122 0 0.163607 ] [ 0.912958 0 0.311001 ] [ 0 0.5 0 ] [ 0.937323 0 0.610242 ] [ 0.062677 0 0.389758 ] [ 0.087042 0 0.688999 ] [ 0.412958 0.5 0.311001 ] [ 0.5 0 0 ] [ 0.437323 0.5 0.610242 ] [ 0.562677 0.5 0.389758 ] [ 0.587042 0.5 0.688999 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.1186981605 "source-unit" "angstrom" } "b" { "source-value" 3.76499775873 "source-unit" "angstrom" } "c" { "source-value" 11.6113925521 "source-unit" "angstrom" } "beta" { "source-value" 129.026602451 "source-unit" "degree" } }