{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P6_3/mmc" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.25 ] [ 0.333333 0.666667 0.75 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.165131 0.330262 0.520814 ] [ 0.669738 0.834869 0.520814 ] [ 0.165131 0.834869 0.520814 ] [ 0.834869 0.165131 0.020814 ] [ 0.333333 0.666667 0.102127 ] [ 0.666667 0.333333 0.602127 ] [ 0.666667 0.333333 0.897873 ] [ 0.333333 0.666667 0.397873 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.5 ] [ 0 0.5 0 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0.329013 0.961487 0.25 ] [ 0.367526 0.329013 0.75 ] [ 0.961487 0.632474 0.75 ] [ 0.038513 0.367526 0.25 ] [ 0.632474 0.670987 0.25 ] [ 0.367526 0.038513 0.75 ] [ 0.670987 0.632474 0.75 ] [ 0.670987 0.038513 0.75 ] [ 0.961487 0.329013 0.75 ] [ 0.038513 0.670987 0.25 ] [ 0.632474 0.961487 0.25 ] [ 0.329013 0.367526 0.25 ] [ 0.165131 0.834869 0.979186 ] [ 0.330262 0.165131 0.479186 ] [ 0.834869 0.669738 0.479186 ] [ 0.165131 0.330262 0.979186 ] [ 0.669738 0.834869 0.979186 ] [ 0.330262 0.165131 0.020814 ] [ 0.834869 0.669738 0.020814 ] [ 0.834869 0.165131 0.479186 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" ] } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 10.5087043733 "source-unit" "angstrom" } "c" { "source-value" 10.31168738 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 1.6544443234210526 "source-unit" "eV" } }