{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.074043 0.231534 0.794787 ] [ 0.925957 0.231534 0.205213 ] [ 0.925957 0.768466 0.205213 ] [ 0.074043 0.768466 0.794787 ] [ 0.074297 0.5 0.225277 ] [ 0.925703 0.5 0.774723 ] [ 0.217377 0.5 0.788115 ] [ 0.782623 0.5 0.211885 ] [ 0.8691 0.236777 0.495427 ] [ 0.1309 0.236777 0.504573 ] [ 0.1309 0.763223 0.504573 ] [ 0.8691 0.763223 0.495427 ] [ 0.574043 0.731534 0.794787 ] [ 0.425957 0.731534 0.205213 ] [ 0.425957 0.268466 0.205213 ] [ 0.574043 0.268466 0.794787 ] [ 0.574297 0 0.225277 ] [ 0.425703 0 0.774723 ] [ 0.717377 0 0.788115 ] [ 0.282623 0 0.211885 ] [ 0.3691 0.736777 0.495427 ] [ 0.6309 0.736777 0.504573 ] [ 0.6309 0.263223 0.504573 ] [ 0.3691 0.263223 0.495427 ] [ 0.066335 0.242565 0.246831 ] [ 0.066335 0.757435 0.246831 ] [ 0.933665 0.757435 0.753169 ] [ 0.803675 0.756025 0.237561 ] [ 0.196325 0.756025 0.762439 ] [ 0.196325 0.243975 0.762439 ] [ 0.803675 0.243975 0.237561 ] [ 0.933665 0.242565 0.753169 ] [ 0.566335 0.742565 0.246831 ] [ 0.566335 0.257435 0.246831 ] [ 0.433665 0.257435 0.753169 ] [ 0.303675 0.256025 0.237561 ] [ 0.696325 0.256025 0.762439 ] [ 0.696325 0.743975 0.762439 ] [ 0.303675 0.743975 0.237561 ] [ 0.433665 0.742565 0.753169 ] [ 0.248771 0.5 0.502037 ] [ 0.751229 0.5 0.497963 ] [ 0 0.5 0.5 ] [ 0.880836 0.5 0.010366 ] [ 0.119164 0.5 0.989634 ] [ 0 0 0.5 ] [ 0.748771 0 0.502037 ] [ 0.251229 0 0.497963 ] [ 0.5 0 0.5 ] [ 0.380836 0 0.010366 ] [ 0.619164 0 0.989634 ] [ 0.5 0.5 0.5 ] [ 0.874655 0 0.013322 ] [ 0.125345 0 0.986678 ] [ 0.374655 0.5 0.013322 ] [ 0.625345 0.5 0.986678 ] ] } "species" { "source-value" [ "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "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" 18.6773497062 "source-unit" "angstrom" } "b" { "source-value" 9.46425575 "source-unit" "angstrom" } "c" { "source-value" 10.5942380206 "source-unit" "angstrom" } "beta" { "source-value" 116.894046136 "source-unit" "degree" } }