{ "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 0.5 0.5 ] [ 0 0 0 ] [ 0.580505 0.477688 0.188503 ] [ 0.419495 0.977688 0.311497 ] [ 0.419495 0.522312 0.811497 ] [ 0.580505 0.022312 0.688503 ] [ 0.759262 0.321006 0.383159 ] [ 0.240738 0.821006 0.116841 ] [ 0.240738 0.678994 0.616841 ] [ 0.759262 0.178994 0.883159 ] [ 0.748059 0.195159 0.355305 ] [ 0.251941 0.695159 0.144695 ] [ 0.251941 0.804841 0.644695 ] [ 0.748059 0.304841 0.855305 ] [ 0.908098 0.088676 0.50137 ] [ 0.091902 0.588676 0.99863 ] [ 0.091902 0.911324 0.49863 ] [ 0.908098 0.411324 0.00137 ] [ 0.046552 0.130375 0.642456 ] [ 0.953448 0.630375 0.857544 ] [ 0.953448 0.869625 0.357544 ] [ 0.046552 0.369625 0.142456 ] [ 0.510706 0.419557 0.576234 ] [ 0.489294 0.919557 0.923766 ] [ 0.489294 0.580443 0.423766 ] [ 0.510706 0.080443 0.076234 ] [ 0.544323 0.29396 0.596494 ] [ 0.455677 0.79396 0.903506 ] [ 0.455677 0.70604 0.403506 ] [ 0.544323 0.20604 0.096494 ] [ 0.36095 0.187425 0.456924 ] [ 0.63905 0.687425 0.043076 ] [ 0.63905 0.812575 0.543076 ] [ 0.36095 0.312575 0.956924 ] [ 0.185103 0.230993 0.328119 ] [ 0.814897 0.730993 0.171881 ] [ 0.814897 0.769007 0.671881 ] [ 0.185103 0.269007 0.828119 ] [ 0.915805 0.236683 0.52261 ] [ 0.084195 0.736683 0.97739 ] [ 0.084195 0.763317 0.47739 ] [ 0.915805 0.263317 0.02261 ] [ 0.331665 0.335399 0.444792 ] [ 0.668335 0.835399 0.055208 ] [ 0.668335 0.664601 0.555208 ] [ 0.331665 0.164601 0.944792 ] [ 0.002867 0.32965 0.621932 ] [ 0.997133 0.82965 0.878068 ] [ 0.997133 0.67035 0.378068 ] [ 0.002867 0.17035 0.121932 ] [ 0.208592 0.431568 0.359808 ] [ 0.791408 0.931568 0.140192 ] [ 0.791408 0.568432 0.640192 ] [ 0.208592 0.068432 0.859808 ] [ 0.800204 0.252195 0.411136 ] [ 0.199796 0.752195 0.088864 ] [ 0.199796 0.747805 0.588864 ] [ 0.800204 0.247805 0.911136 ] [ 0.961965 0.14498 0.557581 ] [ 0.038035 0.64498 0.942419 ] [ 0.038035 0.85502 0.442419 ] [ 0.961965 0.35502 0.057581 ] [ 0.472473 0.350822 0.547008 ] [ 0.527527 0.850822 0.952992 ] [ 0.527527 0.649178 0.452992 ] [ 0.472473 0.149178 0.047008 ] [ 0.290251 0.244516 0.40688 ] [ 0.709749 0.744516 0.09312 ] [ 0.709749 0.755484 0.59312 ] [ 0.290251 0.255484 0.90688 ] [ 0.696154 0.464314 0.34402 ] [ 0.303846 0.964314 0.15598 ] [ 0.303846 0.535686 0.65598 ] [ 0.696154 0.035686 0.84402 ] [ 0.377206 0.556073 0.162418 ] [ 0.622794 0.056073 0.337582 ] [ 0.622794 0.443927 0.837582 ] [ 0.377206 0.943927 0.662418 ] [ 0.748504 0.528052 0.121434 ] [ 0.251496 0.028052 0.378566 ] [ 0.251496 0.471948 0.878566 ] [ 0.748504 0.971948 0.621434 ] [ 0.510999 0.36228 0.127577 ] [ 0.489001 0.86228 0.372423 ] [ 0.489001 0.63772 0.872423 ] [ 0.510999 0.13772 0.627577 ] ] } "species" { "source-value" [ "Cd" "Cd" "Re" "Re" "Re" "Re" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" 7.07435405 "source-unit" "angstrom" } "b" { "source-value" 13.79018244 "source-unit" "angstrom" } "c" { "source-value" 11.67442043 "source-unit" "angstrom" } "beta" { "source-value" 106.78603326 "source-unit" "degree" } }