{ "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" [ 9.35116 8.724598 8.336281 8.054147 7.832424 7.64975 7.494407 7.359273 7.239688 7.132442 7.035224 6.946319 6.864415 6.788491 6.717733 6.651481 6.589197 6.530431 6.474807 6.422007 6.371757 6.323823 6.278 6.23411 6.204231 6.172784 6.139597 6.104464 6.067144 6.027346 5.984717 5.938824 5.889125 5.834932 5.775348 5.709184 5.634803 5.549871 5.45089 5.332275 5.184259 4.98729 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 9.351160000000001e-10 8.724598e-10 8.336281e-10 8.054147000000001e-10 7.832424e-10 7.64975e-10 7.494407e-10 7.359273e-10 7.239688000000001e-10 7.132442e-10 7.035224000000001e-10 6.946319e-10 6.864415e-10 6.788491e-10 6.717733000000001e-10 6.651481e-10 6.589197e-10 6.530431e-10 6.474807e-10 6.422007e-10 6.371757e-10 6.323823000000001e-10 6.277999999999999e-10 6.23411e-10 6.204231000000001e-10 6.172784000000001e-10 6.139597e-10 6.104464e-10 6.067144e-10 6.027346e-10 5.984717e-10 5.938824000000001e-10 5.889125000000001e-10 5.834932e-10 5.775348000000001e-10 5.709183999999999e-10 5.634803e-10 5.549871000000001e-10 5.45089e-10 5.332275000000001e-10 5.184259e-10 4.98729e-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" [ -1.57897 -1.41769 -1.28661 -1.17569 -1.07963 -0.995275 -0.92054 -0.853972 -0.794499 -0.741306 -0.693752 -0.651321 -0.613587 -0.580199 -0.550856 -0.5253 -0.503311 -0.484692 -0.469275 -0.456916 -0.447489 -0.440879 -0.436981 -0.435701 -0.436326 -0.438393 -0.442224 -0.448002 -0.456377 -0.468254 -0.484743 -0.507271 -0.537743 -0.578816 -0.634345 -0.710145 -0.815392 -0.965251 -1.18639 -1.52993 -2.10657 -3.20436 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ -2.52978883978698e-19 -2.2713897922554596e-19 -2.0613764790707398e-19 -1.8836630468274598e-19 -1.7297579593654201e-19 -1.59460634940435e-19 -1.47486767866236e-19 -1.368213984490248e-19 -1.2729277335363657e-19 -1.187703151844004e-19 -1.1115132441907679e-19 -1.043531287433514e-19 -9.83074754326158e-20 -9.295812808701659e-20 -8.82568611898704e-20 -8.416233858401999e-20 -8.063931238351738e-20 -7.76562197086728e-20 -7.518614399203499e-20 -7.32060138900744e-20 -7.16956419772026e-20 -7.063660322212859e-20 -7.001207477019539e-20 -6.980699616104339e-20 -6.990713220066839e-20 -7.02383021109162e-20 -7.08520959794016e-20 -7.17778336385268e-20 -7.311965656950179e-20 -7.50225617577036e-20 -7.766439080950619e-20 -8.12737743305814e-20 -8.615592696970619e-20 -9.273654705853439e-20 -1.01633273689473e-19 -1.13777772575193e-19 -1.306402009950528e-19 -1.5465025981451339e-19 -1.90080633681126e-19 -2.45121809765562e-19 -3.37509723188538e-19 -5.13395071892424e-19 ] } }