{ "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" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" ] } "a" { "source-value" [ 6.01818 5.61494 5.365027 5.183453 5.040757 4.923192 4.823218 4.736248 4.659287 4.590265 4.527698 4.470481 4.41777 4.368907 4.323368 4.28073 4.240645 4.202825 4.167027 4.133046 4.100707 4.069857 4.040366 4.01212 3.983564 3.954137 3.923784 3.892445 3.860054 3.826537 3.791813 3.755793 3.718376 3.679449 3.638884 3.596539 3.552249 3.505828 3.45706 3.405694 3.351439 3.29395 3.232817 3.167546 3.097536 3.022045 2.940142 2.850634 2.751965 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 6.01818e-10 5.61494e-10 5.365027000000001e-10 5.183453e-10 5.040757000000001e-10 4.923192000000001e-10 4.823218e-10 4.736248e-10 4.659287000000001e-10 4.590265e-10 4.527698e-10 4.4704810000000004e-10 4.41777e-10 4.3689070000000005e-10 4.3233680000000004e-10 4.2807300000000003e-10 4.2406449999999997e-10 4.202825e-10 4.167027e-10 4.1330460000000003e-10 4.1007070000000003e-10 4.069857e-10 4.040366e-10 4.0121200000000007e-10 3.983564e-10 3.9541369999999997e-10 3.923784e-10 3.8924450000000003e-10 3.8600540000000003e-10 3.826537e-10 3.791813e-10 3.7557930000000005e-10 3.7183760000000004e-10 3.6794490000000003e-10 3.6388840000000003e-10 3.596539e-10 3.5522490000000005e-10 3.505828e-10 3.45706e-10 3.405694e-10 3.351439e-10 3.2939500000000003e-10 3.232817e-10 3.1675460000000004e-10 3.097536e-10 3.022045e-10 2.940142e-10 2.850634e-10 2.751965e-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" [ 2.10241 2.25297 2.17353 2.07607 2.0172 1.99025 1.98675 1.99799 2.02374 2.05668 2.0926 2.12933 2.16545 2.19999 2.23235 2.26208 2.28889 2.31254 2.33287 2.34973 2.36299 2.37256 2.37835 2.38029 2.37811 2.37088 2.35737 2.33751 2.30911 2.26992 2.21765 2.14956 2.06241 1.95231 1.81463 1.6438 1.43895 1.19012 0.889151 0.526568 0.0907875 -0.432936 -1.06432 -1.82202 -2.72852 -3.8314 -5.16752 -6.80968 -8.8675 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 3.36843217708794e-19 3.6096558911029796e-19 3.4823789792980198e-19 3.32623084454838e-19 3.2319107061047996e-19 3.1887320458184997e-19 3.1831244275995e-19 3.20113289296566e-19 3.24238894129116e-19 3.29516463961512e-19 3.3527148243083996e-19 3.41156277207522e-19 3.4694333920952996e-19 3.52477257303366e-19 3.5766190089098995e-19 3.62425172023872e-19 3.6672060757962598e-19 3.7050975531903595e-19 3.73766980415958e-19 3.76468250220882e-19 3.7859273643756597e-19 3.8012601947630396e-19 3.8105367974739003e-19 3.81364502014386e-19 3.8101522750817395e-19 3.7985685380179197e-19 3.77692313169258e-19 3.7451039037413397e-19 3.6996020873357397e-19 3.6368127850492797e-19 3.5530670123900997e-19 3.44397480538104e-19 3.3043451117279396e-19 3.1279454643245397e-19 2.90735778535542e-19 2.6336579509692e-19 2.3054520674942996e-19 1.90678245565608e-19 1.4245769562977339e-19 8.43654945812112e-20 1.4545761115927497e-20 -6.936399432174239e-20 -1.7052286350988797e-19 -2.91919787068068e-19 -4.37157098940168e-19 -6.138579555507599e-19 -8.279279799727679e-19 -1.091031018101712e-18 -1.4207301301995e-18 ] } }