{ "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" [ [ 0.785081 0.710632 0.526883 ] [ 0.214919 0.210632 0.973117 ] [ 0.214919 0.289368 0.473117 ] [ 0.785081 0.789368 0.026883 ] [ 0.258493 0.571954 0.787695 ] [ 0.741507 0.071954 0.712305 ] [ 0.741507 0.428046 0.212305 ] [ 0.258493 0.928046 0.287695 ] [ 0.734765 0.902239 0.744957 ] [ 0.265235 0.402239 0.755043 ] [ 0.265235 0.097761 0.255043 ] [ 0.734765 0.597761 0.244957 ] [ 0.930161 0.609857 0.816019 ] [ 0.069839 0.109857 0.683981 ] [ 0.069839 0.390143 0.183981 ] [ 0.930161 0.890143 0.316019 ] [ 0.306493 0.861119 0.09364 ] [ 0.693507 0.361119 0.40636 ] [ 0.693507 0.138881 0.90636 ] [ 0.306493 0.638881 0.59364 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "S" "S" "S" "S" "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" 4.57347887 "source-unit" "angstrom" } "b" { "source-value" 9.02571483 "source-unit" "angstrom" } "c" { "source-value" 7.28329332 "source-unit" "angstrom" } "beta" { "source-value" 91.07014539 "source-unit" "degree" } }