{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_2/mnm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.929655 0.929655 0.693766 ] [ 0.070345 0.070345 0.693766 ] [ 0.929655 0.929655 0.306234 ] [ 0.429655 0.570345 0.193766 ] [ 0.570345 0.429655 0.193766 ] [ 0.570345 0.429655 0.806234 ] [ 0.429655 0.570345 0.806234 ] [ 0.070345 0.070345 0.306234 ] [ 0.071201 0.423226 0.321877 ] [ 0.928799 0.576774 0.321877 ] [ 0.423226 0.071201 0.678123 ] [ 0.923226 0.428799 0.821877 ] [ 0.076774 0.571201 0.821877 ] [ 0.428799 0.923226 0.178123 ] [ 0.571201 0.076774 0.178123 ] [ 0.576774 0.928799 0.678123 ] [ 0.928799 0.576774 0.678123 ] [ 0.071201 0.423226 0.678123 ] [ 0.423226 0.071201 0.321877 ] [ 0.428799 0.923226 0.821877 ] [ 0.571201 0.076774 0.821877 ] [ 0.923226 0.428799 0.178123 ] [ 0.076774 0.571201 0.178123 ] [ 0.576774 0.928799 0.321877 ] [ 0.214926 0.214926 0.5 ] [ 0.714926 0.285074 0 ] [ 0.788314 0.788314 0 ] [ 0.711686 0.288314 0.5 ] [ 0.288314 0.711686 0.5 ] [ 0.211686 0.211686 0 ] [ 0.285074 0.714926 0 ] [ 0.785074 0.785074 0.5 ] [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0 0.762929 ] [ 0.5 0.5 0.262929 ] [ 0.5 0.5 0.737071 ] [ 0 0 0.237071 ] ] } "species" { "source-value" [ "Cu" "Cu" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "N" "N" "N" "N" "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" 8.10988952 "source-unit" "angstrom" } "c" { "source-value" 8.29563017 "source-unit" "angstrom" } }