{ "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" [ 8.81595 8.225249 7.859156 7.59317 7.384137 7.211917 7.065466 6.938065 6.825325 6.724217 6.632564 6.548746 6.471531 6.399952 6.333243 6.270783 6.212064 6.156661 6.104221 6.054443 6.007069 5.961878 5.918678 5.8773 5.835469 5.792362 5.747898 5.70199 5.65454 5.605442 5.554576 5.50181 5.446998 5.389974 5.330552 5.268521 5.203642 5.13564 5.0642 4.988955 4.909478 4.825263 4.735709 4.640095 4.537538 4.426953 4.306974 4.175855 4.031316 3.870291 3.68853 3.479892 3.235025 2.93865 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 8.815950000000001e-10 8.225249e-10 7.859156e-10 7.59317e-10 7.384137e-10 7.211917e-10 7.065466e-10 6.938065e-10 6.825325000000001e-10 6.724217000000001e-10 6.632564e-10 6.548746000000001e-10 6.471531e-10 6.399952e-10 6.333243000000001e-10 6.270783e-10 6.212064e-10 6.156661e-10 6.104221e-10 6.054443000000001e-10 6.007069e-10 5.961878e-10 5.918678e-10 5.8773e-10 5.835469e-10 5.792362e-10 5.747898000000001e-10 5.70199e-10 5.65454e-10 5.605442e-10 5.554576e-10 5.50181e-10 5.446998e-10 5.389974e-10 5.330552e-10 5.268521e-10 5.203642e-10 5.135640000000001e-10 5.0642e-10 4.988955e-10 4.909478000000001e-10 4.825262999999999e-10 4.735709e-10 4.640095e-10 4.537538e-10 4.4269530000000003e-10 4.306974e-10 4.1758550000000007e-10 4.0313160000000003e-10 3.8702910000000003e-10 3.68853e-10 3.479892e-10 3.235025e-10 2.93865e-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" [ 0.632032 0.989368 1.26369 1.48524 1.66889 1.82362 1.95542 2.0685 2.16601 2.25033 2.32333 2.3865 2.44105 2.48798 2.52812 2.56218 2.59075 2.61436 2.63344 2.64838 2.65952 2.66717 2.67159 2.67301 2.6715 2.66668 2.65804 2.64498 2.62683 2.60278 2.57188 2.533 2.48479 2.42566 2.35367 2.26647 2.16119 2.03432 1.88148 1.69717 1.47446 1.20441 0.875465 0.472364 -0.0253672 -0.64569 -1.42772 -2.42756 -3.72826 -5.45736 -7.81985 -11.1646 -16.1307 -24.0117 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 1.012626902340288e-19 1.5851422920273118e-19 2.0246545906194598e-19 2.37961682388216e-19 2.6738565627162597e-19 2.92176135329508e-19 3.1329282336562797e-19 3.3141023674289997e-19 3.4703306110103396e-19 3.6054261447892197e-19 3.7223850390712196e-19 3.8235945370409994e-19 3.9109932724257e-19 3.9861834218593197e-19 4.05049479194808e-19 4.10506492810212e-19 4.1508391145354996e-19 4.1886665048642396e-19 4.2192360350409593e-19 4.2431725539529194e-19 4.26102080165568e-19 4.2732774529057797e-19 4.28035907362806e-19 4.28263416444834e-19 4.2802148777309995e-19 4.27249238635512e-19 4.25864958023736e-19 4.2377251533973195e-19 4.2086456474902195e-19 4.1701132994425197e-19 4.12060604145192e-19 4.0583134139219996e-19 3.9810724783968597e-19 3.88633577402844e-19 3.77099507814678e-19 3.6312852756619797e-19 3.46260811963446e-19 3.25933997007888e-19 3.01446329333832e-19 2.71916611792578e-19 2.36234535976764e-19 1.9296775597559399e-19 1.40264956688481e-19 7.56810563542776e-20 -4.06427351100048e-21 -1.03450943080746e-19 -2.28745962389448e-19 -3.88937990963304e-19 -5.97333105747684e-19 -8.74365467532624e-19 -1.2528780951384899e-18 -1.7887661247956398e-18 -2.58442306300638e-18 -3.84709846826178e-18 ] } }