{ "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" [ [ 0.5 0.5 0.5 ] [ 0.118391 0.819398 0.231547 ] [ 0.881609 0.180602 0.768453 ] [ 0.5 0 0 ] [ 0.118391 0.680602 0.731547 ] [ 0.881609 0.319398 0.268453 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.867648 0.588774 0.084422 ] [ 0.132352 0.411226 0.915578 ] [ 0.867648 0.911226 0.584422 ] [ 0.132352 0.088774 0.415578 ] [ 0.767034 0.492476 0.104899 ] [ 0.969723 0.67264 0.058084 ] [ 0.030277 0.32736 0.941916 ] [ 0.232966 0.992476 0.395101 ] [ 0.030277 0.17264 0.441916 ] [ 0.969723 0.82736 0.558084 ] [ 0.232966 0.507524 0.895101 ] [ 0.767034 0.007524 0.604899 ] [ 0.480217 0.753711 0.257771 ] [ 0.19959 0.978582 0.932088 ] [ 0.19959 0.521418 0.432088 ] [ 0.480217 0.746289 0.757771 ] [ 0.80041 0.478582 0.567912 ] [ 0.519783 0.246289 0.742229 ] [ 0.80041 0.021418 0.067912 ] [ 0.519783 0.253711 0.242229 ] ] } "species" { "source-value" [ "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.26383094984 "source-unit" "angstrom" } "b" { "source-value" 9.16466283 "source-unit" "angstrom" } "c" { "source-value" 8.41511044357 "source-unit" "angstrom" } "beta" { "source-value" 107.263699797 "source-unit" "degree" } }