{ "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" [ 8.46137 7.894426 7.543057 7.287769 7.087143 6.92185 6.781289 6.659012 6.550807 6.453765 6.365798 6.285351 6.211241 6.142542 6.078516 6.018568 5.96221 5.909036 5.858705 5.810928 5.76546 5.722087 5.680624 5.64091 5.613874 5.58542 5.55539 5.5236 5.489831 5.45382 5.415248 5.373722 5.328752 5.279715 5.225802 5.165933 5.09863 5.021779 4.932216 4.824888 4.690957 4.51273 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 8.461370000000001e-10 7.894426e-10 7.543057e-10 7.287769e-10 7.087143000000001e-10 6.92185e-10 6.781289000000001e-10 6.659012e-10 6.550807e-10 6.453765e-10 6.365798e-10 6.285351000000001e-10 6.211241000000001e-10 6.142542e-10 6.078516e-10 6.018568e-10 5.96221e-10 5.909036000000001e-10 5.858705e-10 5.810928e-10 5.76546e-10 5.722087e-10 5.680624e-10 5.64091e-10 5.613874000000001e-10 5.58542e-10 5.55539e-10 5.5236e-10 5.489831e-10 5.45382e-10 5.415248e-10 5.373722000000001e-10 5.328751999999999e-10 5.279715000000001e-10 5.225802e-10 5.165933e-10 5.098630000000001e-10 5.021779000000001e-10 4.932216000000001e-10 4.824888e-10 4.690957e-10 4.5127300000000006e-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 0 0.135928 0.654785 1.12985 1.42728 1.55738 1.63488 1.70281 1.76253 1.81508 1.86128 1.9018 1.93719 1.96791 1.99435 2.01684 2.03566 2.05108 2.06331 2.07254 2.07895 2.08269 2.08391 2.08332 2.08138 2.07779 2.07216 2.06399 2.05264 2.03727 2.01673 1.98948 1.95333 1.90516 1.84034 1.75171 1.62768 1.44822 1.17577 0.729103 0.00560906 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 0.0 0.0 2.1778066550635198e-20 1.0490812272936899e-19 1.8102192699249e-19 2.28675466617552e-19 2.49519784625892e-19 2.61936653539392e-19 2.7282023941415398e-19 2.8238843827240195e-19 2.90807876484072e-19 2.98209932533152e-19 3.0470195225412e-19 3.10372055361846e-19 3.15293941981494e-19 3.1953009700179e-19 3.23133392251656e-19 3.26148688676844e-19 3.2861924504647195e-19 3.3057870706985396e-19 3.32057516103036e-19 3.3308451132542997e-19 3.3368372538654597e-19 3.33879190935894e-19 3.3378466251448797e-19 3.3347384024749197e-19 3.3289865883588596e-19 3.3199663339094393e-19 3.3068765508096597e-19 3.2886918460137597e-19 3.2640663911491797e-19 3.2311576830868195e-19 3.1874983698103198e-19 3.12957968449122e-19 3.0524028360314396e-19 2.94854974661556e-19 2.80654883154414e-19 2.60783086362912e-19 2.32030424489148e-19 1.88379122095818e-19 1.168151790379302e-19 8.98670487070404e-22 ] } }