{ "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 0.5 ] [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.656942 0.112014 0.89657 ] [ 0.656942 0.887986 0.89657 ] [ 0.343058 0.887986 0.10343 ] [ 0.343058 0.112014 0.10343 ] [ 0.156942 0.612014 0.89657 ] [ 0.156942 0.387986 0.89657 ] [ 0.843058 0.387986 0.10343 ] [ 0.843058 0.612014 0.10343 ] [ 0.872969 0.105848 0.247683 ] [ 0.872969 0.894152 0.247683 ] [ 0.127031 0.105848 0.752317 ] [ 0.127031 0.894152 0.752317 ] [ 0.372969 0.605848 0.247683 ] [ 0.372969 0.394152 0.247683 ] [ 0.627031 0.605848 0.752317 ] [ 0.627031 0.394152 0.752317 ] [ 0.713001 0 0.939035 ] [ 0.183645 0.807825 0.658518 ] [ 0.183645 0.192175 0.658518 ] [ 0.066493 0.821415 0.860992 ] [ 0.066493 0.178585 0.860992 ] [ 0.933507 0.821415 0.139008 ] [ 0.933507 0.178585 0.139008 ] [ 0.816355 0.807825 0.341482 ] [ 0.816355 0.192175 0.341482 ] [ 0.286999 0 0.060965 ] [ 0.213001 0.5 0.939035 ] [ 0.683645 0.307825 0.658518 ] [ 0.683645 0.692175 0.658518 ] [ 0.566493 0.321415 0.860992 ] [ 0.566493 0.678585 0.860992 ] [ 0.433507 0.321415 0.139008 ] [ 0.433507 0.678585 0.139008 ] [ 0.316355 0.307825 0.341482 ] [ 0.316355 0.692175 0.341482 ] [ 0.786999 0.5 0.060965 ] ] } "species" { "source-value" [ "Rb" "Rb" "Cr" "Cr" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "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" 6.79065665 "source-unit" "angstrom" } "b" { "source-value" 7.34637182 "source-unit" "angstrom" } "c" { "source-value" 10.27487405 "source-unit" "angstrom" } "beta" { "source-value" 92.1281023 "source-unit" "degree" } }