{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.754582 0.153687 0.425675 ] [ 0.754582 0.846313 0.925675 ] [ 0.245418 0.153687 0.074325 ] [ 0.245418 0.846313 0.574325 ] [ 0.880637 0.723429 0.254379 ] [ 0.880637 0.276571 0.754379 ] [ 0.722908 0.396031 0.143742 ] [ 0.722908 0.603969 0.643742 ] [ 0.729441 0.657696 0.471475 ] [ 0.729441 0.342304 0.971475 ] [ 0.270559 0.657696 0.028525 ] [ 0.270559 0.342304 0.528525 ] [ 0.277092 0.396031 0.356258 ] [ 0.277092 0.603969 0.856258 ] [ 0.119363 0.723429 0.245621 ] [ 0.119363 0.276571 0.745621 ] [ 0.5 0.670995 0.25 ] [ 0.5 0.329005 0.75 ] [ 0 0.812005 0.25 ] [ 0 0.187995 0.75 ] [ 0.760373 0.289787 0.072683 ] [ 0.760373 0.710213 0.572683 ] [ 0.666599 0.572095 0.278018 ] [ 0.666599 0.427905 0.778018 ] [ 0.5 0.858901 0.25 ] [ 0.5 0.141099 0.75 ] [ 0.333401 0.572095 0.221982 ] [ 0.333401 0.427905 0.721982 ] [ 0.239627 0.289787 0.427317 ] [ 0.239627 0.710213 0.927317 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "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" 6.65296747 "source-unit" "angstrom" } "b" { "source-value" 6.81865879 "source-unit" "angstrom" } "c" { "source-value" 8.95288144 "source-unit" "angstrom" } "beta" { "source-value" 90.64211242 "source-unit" "degree" } }