{ "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" [ [ 0.75 0.136386 0 ] [ 0.25 0.863614 0 ] [ 0.75 0.400991 0.5 ] [ 0.25 0.599009 0.5 ] [ 0.089161 0.150903 0.585744 ] [ 0.410839 0.150903 0.414256 ] [ 0.910839 0.849097 0.414256 ] [ 0.589161 0.849097 0.585744 ] [ 0.765595 0.562138 0.163748 ] [ 0.734405 0.562138 0.836252 ] [ 0.234405 0.437862 0.836252 ] [ 0.265595 0.437862 0.163748 ] [ 0.879769 0.602845 0.799932 ] [ 0.991108 0.142676 0.691216 ] [ 0.508892 0.142676 0.308784 ] [ 0.008892 0.857324 0.308784 ] [ 0.491108 0.857324 0.691216 ] [ 0.379769 0.397155 0.799932 ] [ 0.120231 0.397155 0.200068 ] [ 0.620231 0.602845 0.200068 ] [ 0.495216 0.315 0.910047 ] [ 0.504784 0.685 0.089953 ] [ 0.004784 0.315 0.089953 ] [ 0.995216 0.685 0.910047 ] [ 0.527964 0.958048 0.814741 ] [ 0.417944 0.438801 0.643882 ] [ 0.658461 0.236875 0.316018 ] [ 0.158461 0.763125 0.316018 ] [ 0.341539 0.763125 0.683982 ] [ 0.027964 0.041952 0.814741 ] [ 0.472036 0.041952 0.185259 ] [ 0.972036 0.958048 0.185259 ] [ 0.582056 0.561199 0.356118 ] [ 0.917944 0.561199 0.643882 ] [ 0.841539 0.236875 0.683982 ] [ 0.082056 0.438801 0.356118 ] ] } "species" { "source-value" [ "Ca" "Ca" "Cu" "Cu" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "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" 6.67058002114 "source-unit" "angstrom" } "b" { "source-value" 8.58112919 "source-unit" "angstrom" } "c" { "source-value" 7.49747535332 "source-unit" "angstrom" } "beta" { "source-value" 99.4803552711 "source-unit" "degree" } }