{ "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 0 ] [ 0 0.5 0.5 ] [ 0.495263 0.789328 0.239922 ] [ 0.504737 0.289328 0.260078 ] [ 0.504737 0.210672 0.760078 ] [ 0.495263 0.710672 0.739922 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.29917 0.467861 0.8305 ] [ 0.29917 0.032139 0.3305 ] [ 0.70083 0.967861 0.6695 ] [ 0.70083 0.532139 0.1695 ] [ 0.310365 0.341029 0.558759 ] [ 0.158068 0.547422 0.334277 ] [ 0.841932 0.047422 0.165723 ] [ 0.851407 0.22418 0.429951 ] [ 0.158068 0.952578 0.834277 ] [ 0.851407 0.27582 0.929951 ] [ 0.689635 0.658971 0.441241 ] [ 0.841932 0.452578 0.665723 ] [ 0.148593 0.77582 0.570049 ] [ 0.689635 0.841029 0.941241 ] [ 0.148593 0.72418 0.070049 ] [ 0.310365 0.158971 0.058759 ] ] } "species" { "source-value" [ "U" "U" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Te" "Te" "Te" "Te" "Cl" "Cl" "Cl" "Cl" "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" 6.99464431189 "source-unit" "angstrom" } "b" { "source-value" 8.09667231 "source-unit" "angstrom" } "c" { "source-value" 13.9980856543 "source-unit" "angstrom" } "beta" { "source-value" 91.639133813 "source-unit" "degree" } }