{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.25 0 ] [ 0.25 0.25 0.5 ] [ 0.25 0.75 0 ] [ 0.75 0.75 0.5 ] [ 0.417801 0.054049 0.798403 ] [ 0.082199 0.554049 0.701597 ] [ 0.082199 0.445951 0.201597 ] [ 0.417801 0.945951 0.298403 ] [ 0.917801 0.554049 0.798403 ] [ 0.582199 0.054049 0.701597 ] [ 0.582199 0.945951 0.201597 ] [ 0.917801 0.445951 0.298403 ] [ 0.5 0.415884 0.25 ] [ 0 0.084116 0.75 ] [ 0 0.915884 0.25 ] [ 0.5 0.584116 0.75 ] [ 0.489797 0.300705 0.425293 ] [ 0.510203 0.300705 0.074707 ] [ 0.010203 0.199295 0.574707 ] [ 0.989797 0.199295 0.925293 ] [ 0.27724 0.533534 0.152397 ] [ 0.22276 0.033534 0.347603 ] [ 0.22276 0.966466 0.847603 ] [ 0.27724 0.466466 0.652397 ] [ 0 0.372815 0.25 ] [ 0.5 0.127185 0.75 ] [ 0.989797 0.800705 0.425293 ] [ 0.010203 0.800705 0.074707 ] [ 0.510203 0.699295 0.574707 ] [ 0.489797 0.699295 0.925293 ] [ 0.77724 0.033534 0.152397 ] [ 0.72276 0.533534 0.347603 ] [ 0.72276 0.466466 0.847603 ] [ 0.77724 0.966466 0.652397 ] [ 0.5 0.872815 0.25 ] [ 0 0.627185 0.75 ] ] } "species" { "source-value" [ "Ni" "Ni" "Ni" "Ni" "H" "H" "H" "H" "H" "H" "H" "H" "Se" "Se" "Se" "Se" "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" 6.97367821145 "source-unit" "angstrom" } "b" { "source-value" 8.15154788824 "source-unit" "angstrom" } "c" { "source-value" 7.64309415901 "source-unit" "angstrom" } "beta" { "source-value" 116.722364659 "source-unit" "degree" } }