{ "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" [ [ 0.096589 0.933476 0.789346 ] [ 0.340046 0.918049 0.086469 ] [ 0.822803 0.078826 0.572499 ] [ 0.379255 0.287459 0.07497 ] [ 0.822803 0.421174 0.072499 ] [ 0.659954 0.418049 0.413531 ] [ 0.177197 0.921174 0.427501 ] [ 0.177197 0.578826 0.927501 ] [ 0.379255 0.212541 0.57497 ] [ 0.096589 0.566524 0.289346 ] [ 0.340046 0.581951 0.586469 ] [ 0.903411 0.433476 0.710654 ] [ 0.620745 0.787459 0.42503 ] [ 0.659954 0.081951 0.913531 ] [ 0.620745 0.712541 0.92503 ] [ 0.903411 0.066524 0.210654 ] [ 0.541362 0.072939 0.300809 ] [ 0.458638 0.572939 0.199191 ] [ 0.976845 0.70286 0.570198 ] [ 0.976845 0.79714 0.070198 ] [ 0.541362 0.427061 0.800809 ] [ 0.023155 0.20286 0.929802 ] [ 0.023155 0.29714 0.429802 ] [ 0.458638 0.927061 0.699191 ] [ 0.461266 0.597036 0.366083 ] [ 0.821097 0.620059 0.498253 ] [ 0.130095 0.69869 0.473361 ] [ 0.06166 0.36553 0.907826 ] [ 0.40869 0.547434 0.824623 ] [ 0.93834 0.86553 0.592174 ] [ 0.461266 0.902964 0.866083 ] [ 0.59131 0.452566 0.175377 ] [ 0.93834 0.63447 0.092174 ] [ 0.178903 0.379941 0.501747 ] [ 0.49438 0.715088 0.121551 ] [ 0.40869 0.952566 0.324623 ] [ 0.952814 0.368998 0.285768 ] [ 0.06166 0.13447 0.407826 ] [ 0.869905 0.19869 0.026639 ] [ 0.821097 0.879941 0.998253 ] [ 0.50562 0.284912 0.878449 ] [ 0.283246 0.506908 0.142309 ] [ 0.538734 0.402964 0.633917 ] [ 0.50562 0.215088 0.378449 ] [ 0.59131 0.047434 0.675377 ] [ 0.283246 0.993092 0.642309 ] [ 0.49438 0.784912 0.621551 ] [ 0.952814 0.131002 0.785768 ] [ 0.047186 0.868998 0.214232 ] [ 0.716754 0.493092 0.857691 ] [ 0.047186 0.631002 0.714232 ] [ 0.130095 0.80131 0.973361 ] [ 0.869905 0.30131 0.526639 ] [ 0.716754 0.006908 0.357691 ] [ 0.178903 0.120059 0.001747 ] [ 0.538734 0.097036 0.133917 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 8.34972846142 "source-unit" "angstrom" } "b" { "source-value" 9.85017615 "source-unit" "angstrom" } "c" { "source-value" 9.87734381975 "source-unit" "angstrom" } "beta" { "source-value" 94.8289826258 "source-unit" "degree" } }