{ "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" [ "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" ] } "a" { "source-value" [ 8.75502 8.168401 7.804838 7.540691 7.333103 7.162073 7.016634 6.890114 6.778153 6.677744 6.586724 6.503486 6.426804 6.35572 6.289472 6.227444 6.16913 6.11411 6.062033 6.012599 5.965552 5.920674 5.877772 5.83668 5.795138 5.752329 5.708172 5.662581 5.61546 5.5667 5.516186 5.463786 5.409352 5.352722 5.293711 5.232109 5.167678 5.100146 5.0292 4.954475 4.875547 4.791914 4.702979 4.608025 4.506178 4.396357 4.277207 4.146995 4.003454 3.843542 3.663037 3.455841 3.212667 2.91834 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 8.75502e-10 8.168401e-10 7.804838e-10 7.540691e-10 7.333103e-10 7.162073e-10 7.016634e-10 6.890114e-10 6.778153e-10 6.677744e-10 6.586724e-10 6.503486e-10 6.426804e-10 6.35572e-10 6.289472e-10 6.227444e-10 6.16913e-10 6.114110000000001e-10 6.062033e-10 6.012599e-10 5.965552e-10 5.920674e-10 5.877772e-10 5.836680000000001e-10 5.795138e-10 5.752329e-10 5.708172e-10 5.662581000000001e-10 5.61546e-10 5.5667e-10 5.516186000000001e-10 5.463786e-10 5.409352e-10 5.352722e-10 5.293711e-10 5.232109000000001e-10 5.167678000000001e-10 5.100146e-10 5.029200000000001e-10 4.954475e-10 4.875547e-10 4.791914e-10 4.702979e-10 4.6080249999999997e-10 4.5061780000000006e-10 4.396357e-10 4.277207e-10 4.1469950000000007e-10 4.003454e-10 3.843542e-10 3.663037e-10 3.455841e-10 3.2126670000000005e-10 2.9183400000000005e-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" [ 0.602082 0.913302 1.17949 1.38024 1.5154 1.63644 1.74928 1.85079 1.9417 2.02522 2.10316 2.17364 2.23416 2.28468 2.32711 2.36407 2.39799 2.42994 2.45953 2.48544 2.50632 2.52137 2.53036 2.53334 2.52995 2.51839 2.49597 2.45941 2.4051 2.32985 2.23174 2.10891 1.9564 1.76234 1.50446 1.15521 0.685361 0.0597135 -0.770021 -1.86684 -3.30659 -5.18794 -7.65536 -10.8939 -15.158 -20.795 -28.3362 -38.4838 -52.3134 -71.4606 -98.2547 -135.815 -185.07 -272.061 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 9.646417121519879e-20 1.4632711241854678e-19 1.8897513180366598e-19 2.2113882773121595e-19 2.4279384711636e-19 2.6218659309429595e-19 2.8026555423235197e-19 2.9652924924408597e-19 3.1109463702378e-19 3.2447601627094797e-19 3.36963380956344e-19 3.4825552187277595e-19 3.57951894861744e-19 3.6604609121671197e-19 3.7284412667477393e-19 3.7876577151403794e-19 3.84200354656566e-19 3.89319309002196e-19 3.9406014966220196e-19 3.98211389320896e-19 4.0155673413268797e-19 4.03968009966858e-19 4.0540836676082396e-19 4.0588581539775596e-19 4.0534267751882996e-19 4.03490561329926e-19 3.9989848131649795e-19 3.94040923542594e-19 3.8533950224333996e-19 3.7328312307248995e-19 3.5756416811631594e-19 3.3788463252089394e-19 3.1344983667575996e-19 2.82357996916356e-19 2.4104106587876395e-19 1.85085046936314e-19 1.098069380054874e-19 9.567157443435899e-21 -1.2337096538893138e-19 -2.99100742741656e-19 -5.29774123621806e-19 -8.31199624659396e-19 -1.226523891685824e-18 -1.74539520331326e-18 -2.4285793418172e-18 -3.3317263104030002e-18 -4.53995975363508e-18 -6.16578451475292e-18 -8.38153071250956e-18 -1.1449250357162039e-17 -1.574213845206798e-17 -2.1759961954670997e-17 -2.9651482965437995e-17 -4.358897772226739e-17 ] } }