{ "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 5.600761 5.559388 5.516712 5.472651 5.427109 5.379986 5.331165 5.280522 5.227915 5.173184 5.116152 5.056616 4.994346 4.929079 4.860512 4.788294 4.712013 4.631185 4.545233 4.453464 4.355032 4.248895 4.133741 4.007896 3.86917 3.714621 3.54017 3.339923 3.104905 2.82045 ] "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 5.600761000000001e-10 5.559388000000001e-10 5.516712e-10 5.472651e-10 5.427109e-10 5.379986e-10 5.331165e-10 5.280522e-10 5.227915000000001e-10 5.173184e-10 5.116152e-10 5.056616e-10 4.994346e-10 4.929079e-10 4.860512000000001e-10 4.788294e-10 4.712013e-10 4.6311850000000004e-10 4.5452329999999996e-10 4.4534640000000006e-10 4.355032e-10 4.248895e-10 4.133741e-10 4.007896e-10 3.86917e-10 3.714621e-10 3.54017e-10 3.339923e-10 3.1049050000000004e-10 2.8204500000000003e-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 2.0826 2.07836 2.07068 2.05892 2.04236 2.02011 1.99108 1.95398 1.90722 1.84886 1.77649 1.68711 1.57693 1.44119 1.27375 1.06668 0.808056 0.491944 0.139445 -0.245207 -0.7243 -1.42095 -2.48259 -3.99946 -6.33229 -9.78165 -14.9266 -23.3189 -39.1964 -72.8826 ] "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 3.3366930579683994e-19 3.32989982904024e-19 3.3175951124911194e-19 3.29875351527528e-19 3.27222147021624e-19 3.2365730401097396e-19 3.1900618524247197e-19 3.13062109930332e-19 3.0557033198974797e-19 2.9622002915372397e-19 2.8462507685346597e-19 2.70304822098774e-19 2.5265203994536197e-19 2.30904094315446e-19 2.0407724875574997e-19 1.70900977195512e-19 1.294648442163504e-19 7.88181182036496e-20 2.2341552072813e-20 -3.92864925893238e-20 -1.1604565360062e-19 -2.2766128880822995e-19 -3.97754768980206e-19 -6.407841360617639e-19 -1.014544707771186e-18 -1.5671931071966101e-18 -2.39150497450644e-18 -3.7360996710582596e-18 -6.279955621691759e-18 -1.1677079874516839e-17 ] } }