{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal" "instance-id" 1 "short-name" { "source-value" [ "diamond" ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" ] } "a" { "source-value" [ 13.9817 13.044872 12.464263 12.04242 11.710902 11.437769 11.205503 11.003451 10.82465 10.664296 10.518937 10.386007 10.263546 10.150025 10.044228 9.945169 9.852042 9.764176 9.681008 9.602062 9.526929 9.455258 9.386744 9.32112 9.276445 9.229427 9.179806 9.127276 9.071476 9.01197 8.948233 8.879615 8.805306 8.724277 8.635189 8.536262 8.425049 8.298059 8.150065 7.972714 7.751404 7.4569 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 1.3981700000000001e-09 1.3044872e-09 1.2464263e-09 1.204242e-09 1.1710902000000002e-09 1.1437769e-09 1.1205503000000001e-09 1.1003451000000001e-09 1.0824650000000001e-09 1.0664296e-09 1.0518937e-09 1.0386007e-09 1.0263546e-09 1.0150024999999999e-09 1.0044228e-09 9.945169e-10 9.852042000000002e-10 9.764176e-10 9.681008e-10 9.602062e-10 9.526929e-10 9.455258e-10 9.386744e-10 9.32112e-10 9.276445000000001e-10 9.229427e-10 9.179806e-10 9.127276000000001e-10 9.071476000000001e-10 9.01197e-10 8.948233e-10 8.879615e-10 8.805306e-10 8.724277000000002e-10 8.635189000000001e-10 8.536262000000001e-10 8.425048999999999e-10 8.298059000000001e-10 8.150065e-10 7.972714e-10 7.751404e-10 7.4569e-10 ] } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0.75 0.25 0.75 ] [ 0.25 0.25 0.25 ] [ 0.25 0.75 0.75 ] [ 0.75 0.75 0.25 ] ] } "cohesive-potential-energy" { "source-value" [ 0.0434162 0.152046 0.0780896 -0.0489053 0.0157613 0.10875 0.163491 0.202404 0.241828 0.273832 0.296804 0.315688 0.334172 0.353878 0.374181 0.394515 0.413708 0.43062 0.444475 0.455159 0.463084 0.468494 0.471595 0.472574 0.472166 0.470958 0.468992 0.466348 0.463144 0.45954 0.455014 0.448458 0.440623 0.432839 0.427302 0.427231 0.438107 0.467503 0.493729 0.476816 0.376745 0.170396 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 6.956042060397697e-21 2.436045464861568e-20 1.2511333144762369e-20 -7.835492829321024e-21 2.525238637341504e-21 1.74236707512e-20 2.6194145791121283e-20 3.242869567564032e-20 3.874511678548224e-20 4.387272284269057e-20 4.7553242975992326e-20 5.0578793306711045e-20 5.3540256572597765e-20 5.669750582154625e-20 5.995040501475648e-20 6.320827095549121e-20 6.628332854379265e-20 6.899292964488961e-20 7.121274535300801e-20 7.292451085467073e-20 7.419423582665473e-20 7.506101337850753e-20 7.55578483486176e-20 7.571470143979392e-20 7.564933263366528e-20 7.545578969787265e-20 7.514080177422337e-20 7.471718627568384e-20 7.420384888637953e-20 7.36264244322432e-20 7.290127929366912e-20 7.185089230107265e-20 7.059558691867584e-20 6.934845263704513e-20 6.846132744210817e-20 6.844995198810049e-20 7.019247928088257e-20 7.490223767538624e-20 7.910410608109632e-20 7.639434476233728e-20 6.036120310032961e-20 2.730044874778368e-20 ] } }