{ "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" [ "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" [ 4.17564 3.895857 3.722458 3.596475 3.497467 3.415896 3.34653 3.286187 3.232789 3.184899 3.141488 3.101788 3.065215 3.031312 2.999716 2.970132 2.942319 2.916078 2.89124 2.867663 2.845225 2.82382 2.803358 2.78376 2.770418 2.756376 2.741556 2.725868 2.709204 2.691432 2.672397 2.651904 2.629712 2.605512 2.578906 2.549362 2.516148 2.478222 2.434024 2.381058 2.314964 2.22701 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 4.17564e-10 3.895857e-10 3.7224580000000004e-10 3.596475e-10 3.497467e-10 3.4158960000000003e-10 3.34653e-10 3.286187e-10 3.232789e-10 3.184899e-10 3.141488e-10 3.101788e-10 3.065215e-10 3.031312e-10 2.999716e-10 2.9701320000000003e-10 2.942319e-10 2.916078e-10 2.89124e-10 2.867663e-10 2.8452250000000004e-10 2.8238200000000003e-10 2.803358e-10 2.78376e-10 2.770418e-10 2.756376e-10 2.741556e-10 2.7258680000000005e-10 2.709204e-10 2.691432e-10 2.672397e-10 2.651904e-10 2.629712e-10 2.605512e-10 2.578906e-10 2.549362e-10 2.516148e-10 2.478222e-10 2.434024e-10 2.381058e-10 2.314964e-10 2.22701e-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" [ -1.76912 -0.984861 -0.261463 0.388787 0.972018 1.49575 1.96663 2.39022 2.77111 3.11319 3.41971 3.69348 3.93689 4.15205 4.3408 4.50478 4.64545 4.76411 4.86194 4.94 4.99927 5.04064 5.06491 5.07285 5.06899 5.05629 5.03268 4.99556 4.9416 4.86641 4.76426 4.6274 4.44525 4.20295 3.87919 3.4423 2.84335 2.00316 0.785254 -1.06584 -4.08662 -9.6222 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ -2.8344427033896964e-19 -1.577921268937709e-19 -4.1890990580423044e-20 6.229054418709696e-20 1.5573445145967746e-19 2.3964556805616e-19 3.1508886077639044e-19 3.829554602568576e-19 4.439807655665088e-19 4.987880234108352e-19 5.478979411915968e-19 5.917607305392385e-19 6.307593116661312e-19 6.652317438392641e-19 6.95472827556864e-19 7.217453197847425e-19 7.442831383095361e-19 7.632945660919488e-19 7.789686599732352e-19 7.914752506752001e-19 8.009713515066817e-19 8.075995561869312e-19 8.114880388456129e-19 8.12760167082528e-19 8.121417269068993e-19 8.101069625984832e-19 8.063242235967745e-19 8.003769439803649e-19 7.91731598934528e-19 7.796848329227329e-19 7.633185987412609e-19 7.41391209508992e-19 7.1220756236112e-19 6.733868228391361e-19 6.215147525641152e-19 5.51517258177984e-19 4.55554889475168e-19 3.209416119721728e-19 1.2581156001896832e-19 -1.707663929513472e-19 -6.547487022093697e-19 -1.541646388066176e-18 ] } }