{ "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 0 ] [ 0.5 0.5 0.5 ] [ 0.00624 0.295237 0.261538 ] [ 0 0 0.5 ] [ 0.99376 0.795237 0.238462 ] [ 0.99376 0.704763 0.738462 ] [ 0.00624 0.204763 0.761538 ] [ 0 0.5 0 ] [ 0.180121 0.963045 0.669058 ] [ 0.819879 0.036955 0.330942 ] [ 0.180121 0.536955 0.169058 ] [ 0.819879 0.463045 0.830942 ] [ 0.805897 0.148355 0.057758 ] [ 0.194103 0.648355 0.442242 ] [ 0.363946 0.274632 0.934744 ] [ 0.363946 0.225368 0.434744 ] [ 0.647506 0.550409 0.337747 ] [ 0.647506 0.949591 0.837747 ] [ 0.352494 0.449591 0.662253 ] [ 0.636054 0.725368 0.065256 ] [ 0.805897 0.351645 0.557758 ] [ 0.352494 0.050409 0.162253 ] [ 0.194103 0.851645 0.942242 ] [ 0.636054 0.774632 0.565256 ] ] } "species" { "source-value" [ "Hf" "Hf" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Se" "Se" "Se" "Se" "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" 6.75491685257 "source-unit" "angstrom" } "b" { "source-value" 7.72784736 "source-unit" "angstrom" } "c" { "source-value" 13.4793644999 "source-unit" "angstrom" } "beta" { "source-value" 91.7775203905 "source-unit" "degree" } }