{ "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" [ [ 0.605855 0.687346 0.525855 ] [ 0.312654 0.918509 0.525855 ] [ 0.394145 0.081491 0.025855 ] [ 0.687346 0.605855 0.025855 ] [ 0.918509 0.312654 0.025855 ] [ 0.081491 0.394145 0.525855 ] [ 0.193847 0.677552 0.121449 ] [ 0.677552 0.193847 0.621449 ] [ 0 0 0.973267 ] [ 0.516295 0.322448 0.621449 ] [ 0 0 0.473267 ] [ 0.483705 0.806153 0.121449 ] [ 0.666667 0.333333 0.34907 ] [ 0.806153 0.483705 0.621449 ] [ 0.333333 0.666667 0.84907 ] [ 0.322448 0.516295 0.121449 ] [ 0.149052 0.230593 0.226975 ] [ 0.652825 0.068284 0.296395 ] [ 0.415459 0.347175 0.296395 ] [ 0.584541 0.931716 0.796395 ] [ 0.333333 0.666667 0.299621 ] [ 0.666667 0.333333 0.799621 ] [ 0.347175 0.415459 0.796395 ] [ 0.769407 0.918459 0.226975 ] [ 0.931716 0.584541 0.296395 ] [ 0.230593 0.149052 0.726975 ] [ 0.850948 0.081541 0.726975 ] [ 0.918459 0.769407 0.726975 ] [ 0.081541 0.850948 0.226975 ] [ 0.068284 0.652825 0.796395 ] [ 0.342675 0.408035 0.95604 ] [ 0.044533 0.760259 0.736262 ] [ 0.527759 0.966257 0.238599 ] [ 0.073553 0.909038 0.092715 ] [ 0.19022 0.825683 0.222614 ] [ 0.835485 0.926447 0.092715 ] [ 0.090962 0.164515 0.092715 ] [ 0.49083 0.806685 0.733872 ] [ 0.825683 0.19022 0.722614 ] [ 0.458701 0.664852 0.000473 ] [ 0.561502 0.033743 0.738599 ] [ 0.164515 0.090962 0.592715 ] [ 0.174317 0.364536 0.222614 ] [ 0.193315 0.684145 0.733872 ] [ 0.438498 0.472241 0.238599 ] [ 0.806685 0.49083 0.233872 ] [ 0.793849 0.335148 0.500473 ] [ 0.50917 0.315855 0.233872 ] [ 0.169168 0.075987 0.857765 ] [ 0.909038 0.073553 0.592715 ] [ 0.684145 0.193315 0.233872 ] [ 0.591965 0.93464 0.95604 ] [ 0.364536 0.174317 0.722614 ] [ 0.955467 0.715726 0.236262 ] [ 0.966257 0.527759 0.738599 ] [ 0.335148 0.793849 0.000473 ] [ 0.760259 0.044533 0.236262 ] [ 0.033743 0.561502 0.238599 ] [ 0.664852 0.458701 0.500473 ] [ 0.926447 0.835485 0.592715 ] [ 0.93464 0.591965 0.45604 ] [ 0.830832 0.906819 0.357765 ] [ 0.239741 0.284274 0.736262 ] [ 0.657325 0.06536 0.45604 ] [ 0.924013 0.093181 0.857765 ] [ 0.906819 0.830832 0.857765 ] [ 0.80978 0.635464 0.722614 ] [ 0.635464 0.80978 0.222614 ] [ 0.315855 0.50917 0.733872 ] [ 0.472241 0.438498 0.738599 ] [ 0.075987 0.169168 0.357765 ] [ 0.093181 0.924013 0.357765 ] [ 0.06536 0.657325 0.95604 ] [ 0.206151 0.541299 0.000473 ] [ 0.541299 0.206151 0.500473 ] [ 0.284274 0.239741 0.236262 ] [ 0.408035 0.342675 0.45604 ] [ 0.715726 0.955467 0.736262 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 12.5406619783 "source-unit" "angstrom" } "c" { "source-value" 9.60148312 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.998550974615385 "source-unit" "eV" } }