{ "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" [ 8.08611 7.544311 7.208525 6.964559 6.772831 6.614869 6.480542 6.363689 6.260282 6.167544 6.083478 6.0066 5.935777 5.870124 5.808937 5.751648 5.69779 5.646974 5.598875 5.553218 5.509766 5.468316 5.428692 5.39074 5.364903 5.33771 5.309012 5.278633 5.246361 5.211947 5.175085 5.135401 5.092425 5.045563 4.99404 4.936826 4.872508 4.799065 4.713474 4.610905 4.482913 4.31259 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 8.08611e-10 7.544311000000001e-10 7.208525e-10 6.964559e-10 6.772831e-10 6.614869e-10 6.480542e-10 6.363689e-10 6.260282e-10 6.167544e-10 6.083478000000001e-10 6.0066e-10 5.935777e-10 5.870124e-10 5.808937000000001e-10 5.751648000000001e-10 5.697790000000001e-10 5.646974e-10 5.598874999999999e-10 5.553218000000001e-10 5.509766e-10 5.468316e-10 5.428692e-10 5.39074e-10 5.364903e-10 5.33771e-10 5.309012000000001e-10 5.278633e-10 5.246361000000001e-10 5.211947000000001e-10 5.175085e-10 5.135401e-10 5.092425000000001e-10 5.045563e-10 4.99404e-10 4.936826e-10 4.872508e-10 4.799065e-10 4.713474e-10 4.610905e-10 4.482913e-10 4.31259e-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" [ -3.3625 -4.85184 -3.23962 -1.61007 -0.609727 0.126832 0.863863 1.44975 1.81008 2.01791 2.14213 2.22203 2.27838 2.32244 2.36015 2.39461 2.42715 2.45805 2.48779 2.51653 2.54354 2.56674 2.58298 2.58902 2.58572 2.57435 2.55249 2.51761 2.46717 2.39858 2.309 2.19502 2.05266 1.8802 1.67921 1.45039 1.20065 0.94138 0.680923 0.421866 0.136463 -0.514339 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ -5.387318931824999e-19 -7.77350467990656e-19 -5.190443467039079e-19 -2.5796165331043794e-19 -9.76890352518918e-20 2.0320726684348798e-20 1.384061113577142e-19 2.3227555751415e-19 2.9000678816707197e-19 3.23304825151494e-19 3.4320706329904195e-19 3.56008454604702e-19 3.6503671993729196e-19 3.7209591018669595e-19 3.7813771827350997e-19 3.83658818954274e-19 3.8887230172131e-19 3.9382302752037e-19 3.9858790082988595e-19 4.0319255647600195e-19 4.07520035564436e-19 4.1123708535531595e-19 4.1383902020893197e-19 4.14806734895868e-19 4.1427801660664794e-19 4.1245634177378995e-19 4.08953983651866e-19 4.0336559155247397e-19 3.9528421261057794e-19 3.8429488307797197e-19 3.699425847906e-19 3.5168097551626796e-19 3.2887238895464395e-19 3.0124125072468e-19 2.69039102557914e-19 2.32378096818726e-19 1.9236533756120998e-19 1.50825703971492e-19 1.0909589201531818e-19 6.75903847879044e-20 2.18637830005542e-20 -8.24061927754926e-20 ] } }