{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "instance-id" 1 "space-group" { "source-value" "Pa3" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0.01519 0.274694 0.232109 ] [ 0.51519 0.225306 0.767891 ] [ 0.98481 0.774694 0.267891 ] [ 0.225306 0.767891 0.51519 ] [ 0.267891 0.98481 0.774694 ] [ 0.767891 0.51519 0.225306 ] [ 0.274694 0.232109 0.01519 ] [ 0.232109 0.01519 0.274694 ] [ 0.774694 0.267891 0.98481 ] [ 0.725306 0.732109 0.48481 ] [ 0.732109 0.48481 0.725306 ] [ 0.48481 0.725306 0.732109 ] [ 0.98481 0.725306 0.767891 ] [ 0.48481 0.774694 0.232109 ] [ 0.01519 0.225306 0.732109 ] [ 0.774694 0.232109 0.48481 ] [ 0.732109 0.01519 0.225306 ] [ 0.232109 0.48481 0.774694 ] [ 0.725306 0.767891 0.98481 ] [ 0.767891 0.98481 0.725306 ] [ 0.225306 0.732109 0.01519 ] [ 0.274694 0.267891 0.51519 ] [ 0.267891 0.51519 0.274694 ] [ 0.51519 0.274694 0.267891 ] [ 0.213207 0.286793 0.713207 ] [ 0.286793 0.713207 0.213207 ] [ 0.713207 0.213207 0.286793 ] [ 0.786793 0.786793 0.786793 ] [ 0.786793 0.713207 0.286793 ] [ 0.713207 0.286793 0.786793 ] [ 0.286793 0.786793 0.713207 ] [ 0.213207 0.213207 0.213207 ] [ 0.317736 0.182264 0.817736 ] [ 0.182264 0.817736 0.317736 ] [ 0.817736 0.317736 0.182264 ] [ 0.682264 0.682264 0.682264 ] [ 0.682264 0.817736 0.182264 ] [ 0.817736 0.182264 0.682264 ] [ 0.182264 0.682264 0.817736 ] [ 0.317736 0.317736 0.317736 ] [ 0.962444 0.021228 0.217807 ] [ 0.462444 0.478772 0.782193 ] [ 0.037556 0.521228 0.282193 ] [ 0.478772 0.782193 0.462444 ] [ 0.282193 0.037556 0.521228 ] [ 0.782193 0.462444 0.478772 ] [ 0.021228 0.217807 0.962444 ] [ 0.217807 0.962444 0.021228 ] [ 0.521228 0.282193 0.037556 ] [ 0.978772 0.717807 0.537556 ] [ 0.717807 0.537556 0.978772 ] [ 0.537556 0.978772 0.717807 ] [ 0.037556 0.978772 0.782193 ] [ 0.537556 0.521228 0.217807 ] [ 0.962444 0.478772 0.717807 ] [ 0.521228 0.217807 0.537556 ] [ 0.717807 0.962444 0.478772 ] [ 0.217807 0.537556 0.521228 ] [ 0.978772 0.782193 0.037556 ] [ 0.782193 0.037556 0.978772 ] [ 0.478772 0.717807 0.962444 ] [ 0.021228 0.282193 0.462444 ] [ 0.282193 0.462444 0.021228 ] [ 0.462444 0.021228 0.282193 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "a" { "source-value" 12.13177671 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 2.9480710825 "source-unit" "eV" } }