{ "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" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" ] } "a" { "source-value" [ 8.60431 8.02779 7.670486 7.410886 7.206871 7.038786 6.895851 6.771509 6.661476 6.562795 6.473342 6.391537 6.316175 6.246315 6.181207 6.120247 6.062937 6.008864 5.957683 5.9091 5.862864 5.818758 5.776594 5.73621 5.708717 5.679782 5.649245 5.616918 5.582579 5.545959 5.506735 5.464508 5.418778 5.368913 5.314088 5.253209 5.184768 5.106619 5.015543 4.906402 4.770208 4.58897 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 8.60431e-10 8.02779e-10 7.670486e-10 7.410886e-10 7.206871e-10 7.038786e-10 6.895851000000001e-10 6.771509000000001e-10 6.661476000000001e-10 6.562795000000001e-10 6.473342e-10 6.391537e-10 6.316175000000001e-10 6.246315e-10 6.181206999999999e-10 6.120247e-10 6.062937e-10 6.008864e-10 5.957683000000001e-10 5.9091e-10 5.862864e-10 5.818758e-10 5.776594000000001e-10 5.73621e-10 5.708717e-10 5.679782000000001e-10 5.649244999999999e-10 5.616918e-10 5.582579e-10 5.545959e-10 5.506735e-10 5.464508000000001e-10 5.418778e-10 5.368913e-10 5.314088000000001e-10 5.253209e-10 5.184768000000001e-10 5.106619000000001e-10 5.015543e-10 4.906402e-10 4.770208e-10 4.58897e-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" [ 0.999173 1.2246 1.35993 1.44721 1.5038 1.5478 1.69775 1.79994 1.84361 1.86001 1.86551 1.86427 1.85723 1.84508 1.82839 1.80765 1.78326 1.76986 1.84881 1.95034 2.03034 2.08112 2.10703 2.11438 2.11143 2.10275 2.08862 2.06936 2.04522 2.01619 1.98159 1.94012 1.88997 1.82868 1.75276 1.65719 1.53434 1.37218 1.15047 0.837869 0.357176 -0.483171 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 1.6008516339236818e-19 1.9620255059963998e-19 2.17884806987562e-19 2.31868604649114e-19 2.4093532222092e-19 2.4798489941052e-19 2.7200953803735e-19 2.88382181060196e-19 2.9537888642087396e-19 2.9800645610063396e-19 2.98887653249334e-19 2.98688983346718e-19 2.9756105099638197e-19 2.95614406386072e-19 2.92940373583926e-19 2.8961745924500997e-19 2.85709750434684e-19 2.8356283374512396e-19 2.96212018270554e-19 3.12478917635556e-19 3.2529633070755597e-19 3.3343218365500795e-19 3.37583423313702e-19 3.38761023139692e-19 3.3828838103266197e-19 3.3689769171435e-19 3.34633816130508e-19 3.31548023933424e-19 3.27680369538948e-19 3.23029250770446e-19 3.1748571961680597e-19 3.1084149311560797e-19 3.02806577296098e-19 2.92986836706312e-19 2.80823111700984e-19 2.6551110960984597e-19 2.4582836966115598e-19 2.1984747336421197e-19 1.84325615211798e-19 1.3424141341529458e-19 5.722590414255839e-20 -7.74125286426414e-20 ] } }