{ "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" [ 8.49176 7.92278 7.570149 7.313944 7.112597 6.946711 6.805645 6.682929 6.574335 6.476944 6.388661 6.307926 6.23355 6.164603 6.100347 6.040184 5.983624 5.930259 5.879747 5.831799 5.786167 5.742638 5.701026 5.66117 5.634037 5.60548 5.575343 5.543439 5.509549 5.473409 5.434698 5.393023 5.347891 5.298678 5.244571 5.184488 5.116943 5.039816 4.949932 4.842219 4.707806 4.52894 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 8.491759999999999e-10 7.922780000000001e-10 7.570149e-10 7.313944000000001e-10 7.112597e-10 6.946711e-10 6.805645000000001e-10 6.682929e-10 6.574335e-10 6.476944e-10 6.388661e-10 6.307926000000001e-10 6.233550000000001e-10 6.164603e-10 6.100347000000001e-10 6.040184000000001e-10 5.983624e-10 5.930259000000001e-10 5.879747e-10 5.831799e-10 5.786167e-10 5.742638e-10 5.701026e-10 5.661170000000001e-10 5.634037000000001e-10 5.60548e-10 5.575343000000001e-10 5.543439000000001e-10 5.509549e-10 5.473409000000001e-10 5.434698e-10 5.393023000000001e-10 5.347891e-10 5.298678e-10 5.244571e-10 5.184488e-10 5.116943e-10 5.039816e-10 4.949932000000001e-10 4.842219e-10 4.707806e-10 4.5289400000000006e-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" [ 1.64934 2.16294 2.50062 2.77771 2.99482 3.15813 3.28388 3.38639 3.47604 3.55961 3.64049 3.71891 3.79379 3.86387 3.92821 3.98633 4.038 4.08323 4.12208 4.1546 4.18068 4.19999 4.21207 4.21627 4.21407 4.20662 4.19247 4.17004 4.1378 4.09471 4.04098 3.97866 3.91035 3.83547 3.73048 3.5381 3.15315 2.38389 0.892011 -1.84692 -6.39783 -23.0591 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 2.64253400952156e-19 3.4654119287439597e-19 4.00643493451308e-19 4.45038205802814e-19 4.79823062703588e-19 5.05988209313442e-19 5.26135580485992e-19 5.425594931611259e-19 5.569230066849359e-19 5.70312396815274e-19 5.83270801431066e-19 5.95835070594894e-19 6.07832169230286e-19 6.19060223081358e-19 6.29368627544514e-19 6.38680478141322e-19 6.469589248092e-19 6.542055697247821e-19 6.60430025947872e-19 6.6564030436164e-19 6.698187810231119e-19 6.729125841033659e-19 6.748480134772379e-19 6.755209276635179e-19 6.75168448804038e-19 6.73974827211708e-19 6.71707747274598e-19 6.68114065084536e-19 6.6294864761652005e-19 6.56044868500614e-19 6.47436373446132e-19 6.37451608663044e-19 6.2650714007619e-19 6.14510041440798e-19 5.97688788960432e-19 5.6686611487554e-19 5.0519032534971e-19 3.81941285602626e-19 1.429159181470974e-19 -2.9590920688672797e-19 -1.025045373430422e-18 -3.6944751221069396e-18 ] } }