{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "instance-id" 1 "space-group" { "source-value" "I-43m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.094212 0.905788 0.705844 ] [ 0.905788 0.094212 0.705844 ] [ 0.094212 0.094212 0.294156 ] [ 0.905788 0.905788 0.294156 ] [ 0.705844 0.094212 0.905788 ] [ 0.905788 0.705844 0.094212 ] [ 0.294156 0.905788 0.905788 ] [ 0.094212 0.705844 0.905788 ] [ 0.705844 0.905788 0.094212 ] [ 0.094212 0.294156 0.094212 ] [ 0.294156 0.094212 0.094212 ] [ 0.905788 0.294156 0.905788 ] [ 0.610867 0.279659 0.113415 ] [ 0.889133 0.220341 0.613415 ] [ 0.610867 0.720341 0.886585 ] [ 0.889133 0.779659 0.386585 ] [ 0.113415 0.610867 0.279659 ] [ 0.279659 0.113415 0.610867 ] [ 0.386585 0.889133 0.779659 ] [ 0.220341 0.613415 0.889133 ] [ 0.613415 0.889133 0.220341 ] [ 0.720341 0.886585 0.610867 ] [ 0.886585 0.610867 0.720341 ] [ 0.779659 0.386585 0.889133 ] [ 0.279659 0.610867 0.113415 ] [ 0.220341 0.889133 0.613415 ] [ 0.720341 0.610867 0.886585 ] [ 0.779659 0.889133 0.386585 ] [ 0.610867 0.113415 0.279659 ] [ 0.113415 0.279659 0.610867 ] [ 0.889133 0.386585 0.779659 ] [ 0.613415 0.220341 0.889133 ] [ 0.889133 0.613415 0.220341 ] [ 0.886585 0.720341 0.610867 ] [ 0.610867 0.886585 0.720341 ] [ 0.386585 0.779659 0.889133 ] [ 0.594212 0.405788 0.205844 ] [ 0.405788 0.594212 0.205844 ] [ 0.594212 0.594212 0.794156 ] [ 0.405788 0.405788 0.794156 ] [ 0.205844 0.594212 0.405788 ] [ 0.405788 0.205844 0.594212 ] [ 0.794156 0.405788 0.405788 ] [ 0.594212 0.205844 0.405788 ] [ 0.205844 0.405788 0.594212 ] [ 0.594212 0.794156 0.594212 ] [ 0.794156 0.594212 0.594212 ] [ 0.405788 0.794156 0.405788 ] [ 0.110867 0.779659 0.613415 ] [ 0.389133 0.720341 0.113415 ] [ 0.110867 0.220341 0.386585 ] [ 0.389133 0.279659 0.886585 ] [ 0.613415 0.110867 0.779659 ] [ 0.779659 0.613415 0.110867 ] [ 0.886585 0.389133 0.279659 ] [ 0.720341 0.113415 0.389133 ] [ 0.113415 0.389133 0.720341 ] [ 0.220341 0.386585 0.110867 ] [ 0.386585 0.110867 0.220341 ] [ 0.279659 0.886585 0.389133 ] [ 0.779659 0.110867 0.613415 ] [ 0.720341 0.389133 0.113415 ] [ 0.220341 0.110867 0.386585 ] [ 0.279659 0.389133 0.886585 ] [ 0.110867 0.613415 0.779659 ] [ 0.613415 0.779659 0.110867 ] [ 0.389133 0.886585 0.279659 ] [ 0.113415 0.720341 0.389133 ] [ 0.389133 0.113415 0.720341 ] [ 0.386585 0.220341 0.110867 ] [ 0.110867 0.386585 0.220341 ] [ 0.886585 0.279659 0.389133 ] [ 0.130065 0.130065 0.869935 ] [ 0.869935 0.869935 0.869935 ] [ 0.130065 0.869935 0.130065 ] [ 0.869935 0.130065 0.130065 ] [ 0.630065 0.630065 0.369935 ] [ 0.369935 0.369935 0.369935 ] [ 0.630065 0.369935 0.630065 ] [ 0.369935 0.630065 0.630065 ] [ 0.622452 0.377548 0.11539 ] [ 0.377548 0.622452 0.11539 ] [ 0.122452 0.122452 0.38461 ] [ 0.877548 0.877548 0.38461 ] [ 0.11539 0.622452 0.377548 ] [ 0.377548 0.11539 0.622452 ] [ 0.38461 0.877548 0.877548 ] [ 0.622452 0.11539 0.377548 ] [ 0.11539 0.377548 0.622452 ] [ 0.122452 0.38461 0.122452 ] [ 0.38461 0.122452 0.122452 ] [ 0.877548 0.38461 0.877548 ] [ 0.122452 0.877548 0.61539 ] [ 0.877548 0.122452 0.61539 ] [ 0.622452 0.622452 0.88461 ] [ 0.377548 0.377548 0.88461 ] [ 0.61539 0.122452 0.877548 ] [ 0.877548 0.61539 0.122452 ] [ 0.88461 0.377548 0.377548 ] [ 0.122452 0.61539 0.877548 ] [ 0.61539 0.877548 0.122452 ] [ 0.622452 0.88461 0.622452 ] [ 0.88461 0.622452 0.622452 ] [ 0.377548 0.88461 0.377548 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "As" "As" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "a" { "source-value" 10.4094505 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 4.8049244217857146 "source-unit" "eV" } }