{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.5 ] [ 0.5 0.838416 0.5 ] [ 0 0.661584 0.5 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0 0.338416 0.5 ] [ 0.5 0.161584 0.5 ] [ 0.5 0 0 ] [ 0.5 0.666344 0 ] [ 0 0.833656 0 ] [ 0 0.166344 0 ] [ 0.5 0.333656 0 ] [ 0.745411 0.321789 0.773317 ] [ 0.754589 0.178211 0.226683 ] [ 0.722234 0.5 0.230799 ] [ 0.745411 0.678211 0.773317 ] [ 0.754589 0.821789 0.226683 ] [ 0.777766 0 0.769201 ] [ 0.245411 0.821789 0.773317 ] [ 0.254589 0.678211 0.226683 ] [ 0.222234 0 0.230799 ] [ 0.245411 0.178211 0.773317 ] [ 0.254589 0.321789 0.226683 ] [ 0.277766 0.5 0.769201 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Cd" "Cd" "Cd" "Cd" "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" 5.82077296 "source-unit" "angstrom" } "b" { "source-value" 10.05822781 "source-unit" "angstrom" } "c" { "source-value" 5.80900246 "source-unit" "angstrom" } "beta" { "source-value" 109.72789285 "source-unit" "degree" } }