{ "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 0.227031 0.25 ] [ 0 0.772969 0.75 ] [ 0.5 0.727031 0.25 ] [ 0.5 0.272969 0.75 ] [ 0.25 0.25 0 ] [ 0.25 0.75 0.5 ] [ 0.75 0.75 0 ] [ 0.75 0.25 0.5 ] [ 0.233199 0.960989 0.148099 ] [ 0.766801 0.960989 0.351901 ] [ 0.766801 0.039011 0.851901 ] [ 0.233199 0.039011 0.648099 ] [ 0.937871 0.259504 0.567907 ] [ 0.062129 0.259504 0.932093 ] [ 0.062129 0.740496 0.432093 ] [ 0.937871 0.740496 0.067907 ] [ 0.733199 0.460989 0.148099 ] [ 0.266801 0.460989 0.351901 ] [ 0.266801 0.539011 0.851901 ] [ 0.733199 0.539011 0.648099 ] [ 0.437871 0.759504 0.567907 ] [ 0.562129 0.759504 0.932093 ] [ 0.562129 0.240496 0.432093 ] [ 0.437871 0.240496 0.067907 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Au" "Au" "Au" "Au" "Cl" "Cl" "Cl" "Cl" "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" 12.5208804366 "source-unit" "angstrom" } "b" { "source-value" 5.93938817 "source-unit" "angstrom" } "c" { "source-value" 10.2205207344 "source-unit" "angstrom" } "beta" { "source-value" 101.339824162 "source-unit" "degree" } }