{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P31c" } "basis-atom-coordinates" { "source-value" [ [ 0.958341 0.218227 0.913998 ] [ 0.92166 0.559239 0.604981 ] [ 0.259886 0.041659 0.913998 ] [ 0 0 0.298717 ] [ 0.559239 0.92166 0.104981 ] [ 0.740114 0.781773 0.413998 ] [ 0.218227 0.958341 0.413998 ] [ 0.041659 0.259886 0.413998 ] [ 0.637579 0.07834 0.604981 ] [ 0.362421 0.440761 0.104981 ] [ 0 0 0.798717 ] [ 0.333333 0.666667 0.219421 ] [ 0.666667 0.333333 0.719421 ] [ 0.07834 0.637579 0.104981 ] [ 0.440761 0.362421 0.604981 ] [ 0.781773 0.740114 0.913998 ] [ 0.437671 0.922372 0.560332 ] [ 0.922372 0.437671 0.060332 ] [ 0.4847 0.562329 0.560332 ] [ 0.278411 0.861153 0.954178 ] [ 0.856667 0.30323 0.658675 ] [ 0.220457 0.188486 0.361329 ] [ 0.991489 0.187117 0.259414 ] [ 0.333333 0.666667 0.058799 ] [ 0.582743 0.721589 0.954178 ] [ 0.812883 0.804372 0.259414 ] [ 0.008511 0.195628 0.759414 ] [ 0.880744 0.495108 0.758531 ] [ 0.917669 0.356368 0.861885 ] [ 0.504892 0.385637 0.758531 ] [ 0.811514 0.031971 0.361329 ] [ 0.743444 0.924174 0.06198 ] [ 0.082331 0.438698 0.361885 ] [ 0.666667 0.333333 0.558799 ] [ 0.899113 0.614461 0.154672 ] [ 0.758496 0.167118 0.959532 ] [ 0.591378 0.832882 0.459532 ] [ 0.495108 0.880744 0.258531 ] [ 0.5153 0.077628 0.060332 ] [ 0.385637 0.504892 0.258531 ] [ 0.721589 0.582743 0.454178 ] [ 0.077628 0.5153 0.560332 ] [ 0.643632 0.561302 0.861885 ] [ 0.446563 0.143333 0.658675 ] [ 0 0 0.461642 ] [ 0.119256 0.614363 0.258531 ] [ 0.100887 0.715348 0.654672 ] [ 0.187117 0.991489 0.759414 ] [ 0 0 0.961642 ] [ 0.832882 0.591378 0.959532 ] [ 0.356368 0.917669 0.361885 ] [ 0.195628 0.008511 0.259414 ] [ 0.417257 0.138847 0.454178 ] [ 0.614461 0.899113 0.654672 ] [ 0.30323 0.856667 0.158675 ] [ 0.18073 0.256556 0.06198 ] [ 0.241504 0.408622 0.459532 ] [ 0.561302 0.643632 0.361885 ] [ 0.284652 0.385539 0.654672 ] [ 0.562329 0.4847 0.060332 ] [ 0.256556 0.18073 0.56198 ] [ 0.188486 0.220457 0.861329 ] [ 0.438698 0.082331 0.861885 ] [ 0.69677 0.553437 0.658675 ] [ 0.614363 0.119256 0.758531 ] [ 0.715348 0.100887 0.154672 ] [ 0.143333 0.446563 0.158675 ] [ 0.81927 0.075826 0.56198 ] [ 0.553437 0.69677 0.158675 ] [ 0.075826 0.81927 0.06198 ] [ 0.385539 0.284652 0.154672 ] [ 0.779543 0.968029 0.861329 ] [ 0.968029 0.779543 0.361329 ] [ 0.031971 0.811514 0.861329 ] [ 0.167118 0.758496 0.459532 ] [ 0.924174 0.743444 0.56198 ] [ 0.138847 0.417257 0.954178 ] [ 0.804372 0.812883 0.759414 ] [ 0.861153 0.278411 0.454178 ] [ 0.408622 0.241504 0.959532 ] ] } "species" { "source-value" [ "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "a" { "source-value" 10.7615640677 "source-unit" "angstrom" } "c" { "source-value" 31.50138119 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 2.154095013625 "source-unit" "eV" } }