{ "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" [ 8.54526 7.972696 7.617844 7.360025 7.15741 6.990479 6.848524 6.725035 6.615757 6.517753 6.428914 6.34767 6.272825 6.203444 6.138784 6.078242 6.021325 5.967624 5.916794 5.868544 5.822625 5.778821 5.736947 5.69684 5.669536 5.640799 5.610472 5.578367 5.544263 5.507895 5.46894 5.427002 5.381586 5.332062 5.277614 5.217152 5.149181 5.071568 4.981117 4.872724 4.737464 4.55747 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 8.545260000000001e-10 7.972696000000001e-10 7.617844e-10 7.360025e-10 7.15741e-10 6.990479e-10 6.848524e-10 6.725035e-10 6.615757000000001e-10 6.517753e-10 6.428914e-10 6.34767e-10 6.272825e-10 6.203444e-10 6.138784000000001e-10 6.078242000000001e-10 6.021325e-10 5.967624e-10 5.916794000000001e-10 5.868544000000001e-10 5.822625000000001e-10 5.778821e-10 5.736947e-10 5.69684e-10 5.669536e-10 5.640799e-10 5.610472e-10 5.578367e-10 5.544263e-10 5.507895000000001e-10 5.46894e-10 5.427002e-10 5.381586000000001e-10 5.332062e-10 5.277614e-10 5.217152e-10 5.149180999999999e-10 5.071568e-10 4.981117000000001e-10 4.872724e-10 4.737464e-10 4.5574700000000003e-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" [ 1.63981 2.137 2.32015 2.46232 2.58549 2.67727 2.7451 2.79937 2.84719 2.89469 2.94549 2.99979 3.05602 3.11131 3.16228 3.2068 3.24407 3.27421 3.29784 3.31577 3.32877 3.33752 3.34252 3.34413 3.34335 3.34077 3.33597 3.32834 3.31688 3.30031 3.27734 3.24725 3.20978 3.163 3.098 2.98511 2.76904 2.34247 1.48972 -0.248656 -3.90658 -11.7164 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 2.6272652661995397e-19 3.423851466858e-19 3.7172901173750995e-19 3.94507156943088e-19 4.14241166544066e-19 4.28945943690918e-19 4.398135077993399e-19 4.48508520392058e-19 4.56170129055846e-19 4.63780468067346e-19 4.71919525368066e-19 4.80619344490686e-19 4.89628383703668e-19 4.98486818313054e-19 5.06653112616552e-19 5.137860029911199e-19 5.197573153060379e-19 5.245862756809139e-19 5.28372219067056e-19 5.31244921771818e-19 5.333277513960179e-19 5.347296559507679e-19 5.355307442677679e-19 5.35788694705842e-19 5.3566372492839e-19 5.35250363356818e-19 5.344813185724979e-19 5.33258857800756e-19 5.314227633781919e-19 5.28767956695654e-19 5.25087756967356e-19 5.2026680747565e-19 5.14263451628052e-19 5.067684693341999e-19 4.963543212132e-19 4.78267349191974e-19 4.436491186611359e-19 3.75305069984598e-19 2.38679457520248e-19 -3.98390833103904e-20 -6.259031194851719e-19 -1.8771742314597598e-18 ] } }