{ "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" [ [ 0.21055 0.468763 0.252478 ] [ 0.21055 0.031237 0.252478 ] [ 0.437931 0.75 0.485989 ] [ 0.562069 0.25 0.514011 ] [ 0.78945 0.968763 0.747522 ] [ 0.78945 0.531237 0.747522 ] [ 0.349284 0.75 0.934714 ] [ 0.650716 0.25 0.065286 ] [ 0.024256 0.75 0.272107 ] [ 0.096022 0.25 0.442336 ] [ 0.280942 0.448455 0.689973 ] [ 0.280942 0.051545 0.689973 ] [ 0.719058 0.948455 0.310027 ] [ 0.719058 0.551545 0.310027 ] [ 0.903978 0.75 0.557664 ] [ 0.975744 0.25 0.727893 ] [ 0.131951 0.106842 0.793681 ] [ 0.131951 0.393158 0.793681 ] [ 0.10307 0.75 0.47955 ] [ 0.032944 0.25 0.237515 ] [ 0.264156 0.387962 0.513834 ] [ 0.264156 0.112038 0.513834 ] [ 0.236892 0.75 0.20939 ] [ 0.453505 0.941125 0.764334 ] [ 0.453505 0.558875 0.764334 ] [ 0.546495 0.441125 0.235666 ] [ 0.546495 0.058875 0.235666 ] [ 0.763108 0.25 0.79061 ] [ 0.735844 0.887962 0.486166 ] [ 0.735844 0.612038 0.486166 ] [ 0.967056 0.75 0.762485 ] [ 0.89693 0.25 0.52045 ] [ 0.868049 0.893158 0.206319 ] [ 0.868049 0.606842 0.206319 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Bi" "Bi" "B" "B" "B" "B" "B" "B" "B" "B" "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" 5.71577748 "source-unit" "angstrom" } "b" { "source-value" 8.67905663 "source-unit" "angstrom" } "c" { "source-value" 7.47080637 "source-unit" "angstrom" } "beta" { "source-value" 107.11927033 "source-unit" "degree" } }