{ "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" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" ] } "a" { "source-value" [ 14.3431 13.382064 12.786452 12.353709 12.013625 11.733434 11.495166 11.287893 11.104471 10.939974 10.790859 10.654494 10.528868 10.412414 10.303883 10.202264 10.106731 10.016594 9.931278 9.850291 9.773217 9.699694 9.629409 9.56209 9.494033 9.423899 9.351559 9.276868 9.19967 9.119789 9.037032 8.951186 8.862009 8.769233 8.672556 8.571634 8.466079 8.355443 8.239213 8.116794 7.987487 7.850473 7.704774 7.549213 7.382359 7.202441 7.007241 6.793917 6.558757 6.296777 6.00106 5.661615 5.263229 4.78104 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 1.43431e-09 1.3382064e-09 1.2786452e-09 1.2353709000000001e-09 1.2013625e-09 1.1733434e-09 1.1495166e-09 1.1287893000000002e-09 1.1104471000000001e-09 1.0939974e-09 1.0790859e-09 1.0654494e-09 1.0528867999999999e-09 1.0412414e-09 1.0303883e-09 1.0202264e-09 1.0106731e-09 1.0016594e-09 9.931278000000002e-10 9.850291e-10 9.773217e-10 9.699694e-10 9.629409e-10 9.56209e-10 9.494033e-10 9.423899e-10 9.351559e-10 9.276868e-10 9.19967e-10 9.119789000000002e-10 9.037032e-10 8.951186e-10 8.862009000000001e-10 8.769233e-10 8.672556e-10 8.571634e-10 8.466079000000001e-10 8.355442999999999e-10 8.239213e-10 8.116794e-10 7.987487000000001e-10 7.850473000000001e-10 7.704774e-10 7.549213e-10 7.382359000000001e-10 7.202441000000001e-10 7.007241e-10 6.793917000000001e-10 6.558757e-10 6.296777e-10 6.00106e-10 5.661615e-10 5.263229e-10 4.78104e-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" [ 0.950633 1.42494 1.84179 2.22385 2.58097 2.9155 3.23108 3.52773 3.80638 4.06759 4.31194 4.53991 4.75089 4.94476 5.12214 5.28271 5.42556 5.5504 5.6569 5.74473 5.8135 5.86285 5.89323 5.90349 5.89191 5.85318 5.78015 5.66426 5.49351 5.25301 4.92356 4.48011 3.88973 3.10909 2.07927 0.72068 -1.07483 -3.46152 -6.65615 -10.9693 -16.8625 -25.0293 -36.5484 -53.1356 -77.6228 -114.88 -173.68 -270.789 -440.521 -759.512 -1418.98 -2971.35 -7371.47 -23957.3 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 1.5230819801093218e-19 2.28300557285196e-19 2.9508729027348597e-19 3.5630005075209e-19 4.13516982705498e-19 4.671145976427e-19 5.17676087858472e-19 5.65204657706082e-19 6.09849309612492e-19 6.51699765469206e-19 6.908489515209959e-19 7.273737722462939e-19 7.6117649487042595e-19 7.922378932737839e-19 8.20657302407676e-19 8.463834526198139e-19 8.692705458365039e-19 8.8927211893536e-19 9.0633530008746e-19 9.20407217463882e-19 9.314253861759e-19 9.393321278646898e-19 9.441995404787819e-19 9.458433737052659e-19 9.43988053163094e-19 9.37782823059612e-19 9.2608212710151e-19 9.07514502090084e-19 8.80157336064534e-19 8.416249880168339e-19 7.88841278809704e-19 7.177927559749739e-19 6.23203451856882e-19 4.98131135100306e-19 3.33135780977718e-19 1.1546566565911198e-19 -1.7220675115222198e-19 -5.54596646212368e-19 -1.06643280023991e-18 -1.75747561513362e-18 -2.7016703490825e-18 -4.01013596253762e-18 -5.85569924900856e-18 -8.513261675357039e-18 -1.2436543642565519e-17 -1.8405805171391997e-17 -2.7826603779311996e-17 -4.338518085442259e-17 -7.05792452986314e-17 -1.2168723796426078e-16 -2.2734566001133197e-16 -4.760627541435899e-16 -1.181039699223198e-15 -3.83838262737282e-15 ] } }