{ "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" [ [ 0.213434 0.950779 0.183867 ] [ 0.213434 0.549221 0.683867 ] [ 0.786566 0.049221 0.816133 ] [ 0.786566 0.450779 0.316133 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0.334791 0.749694 0.430549 ] [ 0.093434 0.45229 0.179335 ] [ 0.093434 0.04771 0.679335 ] [ 0.493311 0.150691 0.331428 ] [ 0.876951 0.791223 0.047203 ] [ 0.665209 0.250306 0.569451 ] [ 0.506689 0.650691 0.168572 ] [ 0.493311 0.349309 0.831428 ] [ 0.506689 0.849309 0.668572 ] [ 0.876951 0.708777 0.547203 ] [ 0.906566 0.95229 0.320665 ] [ 0.334791 0.750306 0.930549 ] [ 0.123049 0.208777 0.952797 ] [ 0.665209 0.249694 0.069451 ] [ 0.123049 0.291223 0.452797 ] [ 0.906566 0.54771 0.820665 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "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" 9.10497591325 "source-unit" "angstrom" } "b" { "source-value" 6.55330906 "source-unit" "angstrom" } "c" { "source-value" 12.5062888651 "source-unit" "angstrom" } "beta" { "source-value" 96.6557143408 "source-unit" "degree" } }