{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.986966 0.445775 0.249423 ] [ 0.513034 0.945775 0.250577 ] [ 0.013034 0.554225 0.750577 ] [ 0.486966 0.054225 0.749423 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.789172 0.14344 0.023197 ] [ 0.289172 0.35656 0.523197 ] [ 0.210828 0.85656 0.976803 ] [ 0.710828 0.64344 0.476803 ] [ 0.356895 0.706037 0.52684 ] [ 0.143105 0.206037 0.97316 ] [ 0.951237 0.98983 0.82171 ] [ 0.548763 0.48983 0.67829 ] [ 0.048763 0.01017 0.17829 ] [ 0.451237 0.51017 0.32171 ] [ 0.856895 0.793963 0.02684 ] [ 0.643105 0.293963 0.47316 ] [ 0.076749 0.018273 0.29031 ] [ 0.423251 0.518273 0.20969 ] [ 0.26683 0.834699 0.543684 ] [ 0.76683 0.665301 0.043684 ] [ 0.73317 0.165301 0.456316 ] [ 0.23317 0.334699 0.956316 ] [ 0.341494 0.76505 0.962052 ] [ 0.158506 0.26505 0.537948 ] [ 0.658506 0.23495 0.037948 ] [ 0.841494 0.73495 0.462052 ] [ 0.923251 0.981727 0.70969 ] [ 0.576749 0.481727 0.79031 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Li" "Li" "Co" "Co" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.21179611588 "source-unit" "angstrom" } "b" { "source-value" 7.49181135 "source-unit" "angstrom" } "c" { "source-value" 10.3245965502 "source-unit" "angstrom" } "beta" { "source-value" 90.1705388922 "source-unit" "degree" } }