{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2" } "basis-atom-coordinates" { "source-value" [ [ 0.99466 0.002469 0.741234 ] [ 0.754262 0.752183 0.764541 ] [ 0.494494 0.005038 0.226984 ] [ 0.245738 0.752183 0.235459 ] [ 0.505506 0.005038 0.773016 ] [ 0.748836 0.248199 0.741318 ] [ 0.251164 0.248199 0.258682 ] [ 0.00534 0.002469 0.258766 ] [ 0.49466 0.502469 0.741234 ] [ 0.254262 0.252183 0.764541 ] [ 0.994494 0.505038 0.226984 ] [ 0.745738 0.252183 0.235459 ] [ 0.005506 0.505038 0.773016 ] [ 0.248836 0.748199 0.741318 ] [ 0.751164 0.748199 0.258682 ] [ 0.50534 0.502469 0.258766 ] [ 0.751344 0.882106 0.008817 ] [ 0 0.129902 0 ] [ 0.248656 0.882106 0.991183 ] [ 0 0.379386 0.5 ] [ 0.737613 0.122303 0.469301 ] [ 0 0.868117 0.5 ] [ 0.262387 0.122303 0.530699 ] [ 0.251344 0.382106 0.008817 ] [ 0.5 0.629902 0 ] [ 0.748656 0.382106 0.991183 ] [ 0.5 0.879386 0.5 ] [ 0.237613 0.622303 0.469301 ] [ 0.5 0.368117 0.5 ] [ 0.762387 0.622303 0.530699 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "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" 8.27626755918 "source-unit" "angstrom" } "b" { "source-value" 8.27012962623 "source-unit" "angstrom" } "c" { "source-value" 6.40151065343 "source-unit" "angstrom" } "beta" { "source-value" 127.852741108 "source-unit" "degree" } }