{ "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" [ "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" ] } "a" { "source-value" [ 8.43435 7.869217 7.518971 7.264498 7.064513 6.899748 6.759636 6.63775 6.52989 6.433158 6.345472 6.265283 6.191409 6.122929 6.059108 5.999351 5.943173 5.890169 5.839999 5.792375 5.747052 5.703817 5.662487 5.6229 5.58288 5.541638 5.499099 5.455178 5.409782 5.362809 5.314145 5.263664 5.211224 5.156668 5.099818 5.040472 4.978401 4.913343 4.844995 4.773007 4.69697 4.6164 4.530723 4.439247 4.34113 4.235331 4.120546 3.995103 3.856819 3.702764 3.528871 3.329264 3.094997 2.81145 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 8.434350000000001e-10 7.869217e-10 7.518971e-10 7.264497999999999e-10 7.064513e-10 6.899748e-10 6.759636e-10 6.63775e-10 6.52989e-10 6.433158e-10 6.345472e-10 6.265283000000001e-10 6.191409000000001e-10 6.122929000000001e-10 6.059108000000001e-10 5.999351e-10 5.943173e-10 5.890169e-10 5.839999e-10 5.792375e-10 5.747052e-10 5.703817e-10 5.662487e-10 5.622899999999999e-10 5.58288e-10 5.541638e-10 5.499099000000001e-10 5.455178e-10 5.409782e-10 5.362809e-10 5.314145e-10 5.263664e-10 5.211224e-10 5.156668e-10 5.099818e-10 5.040472000000001e-10 4.978401e-10 4.913343e-10 4.844995e-10 4.773007e-10 4.69697e-10 4.6163999999999997e-10 4.5307230000000003e-10 4.439247e-10 4.34113e-10 4.2353310000000004e-10 4.120546e-10 3.995103e-10 3.8568190000000004e-10 3.7027640000000003e-10 3.528871e-10 3.329264e-10 3.094997e-10 2.8114499999999996e-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" [ 0.978487 1.13007 1.36836 1.57467 1.7233 1.85613 1.99726 2.12481 2.22799 2.31321 2.38615 2.44775 2.49837 2.53986 2.57514 2.60722 2.63853 2.67021 2.70198 2.73221 2.75794 2.77664 2.78758 2.79106 2.78753 2.77671 2.75838 2.73238 2.69842 2.65619 2.60582 2.54823 2.48551 2.42105 2.3595 2.30271 2.24275 2.17498 2.08895 1.9624 1.76234 1.4797 1.15553 0.792182 0.249654 -0.653885 -2.0769 -4.15319 -7.07032 -11.7267 -20.8898 -45.8736 -151.134 -820.55 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 1.5677090080727578e-19 1.8105717487843797e-19 2.19235441890024e-19 2.52289948026078e-19 2.7610309933722e-19 2.9738481156664197e-19 3.19996330402284e-19 3.40432093368954e-19 3.56963351878566e-19 3.70617101153514e-19 3.8230337752191e-19 3.9217278558734997e-19 4.0028300370865796e-19 4.0693043456312395e-19 4.1258291372787603e-19 4.1772269636974796e-19 4.2273911141080196e-19 4.27814806987314e-19 4.3290492215353194e-19 4.377483021181139e-19 4.418707025973959e-19 4.448667729029759e-19 4.46619554140572e-19 4.471771116092039e-19 4.46611543257402e-19 4.44877988139414e-19 4.419411983692919e-19 4.37775539120892e-19 4.3233454727182796e-19 4.25568555346446e-19 4.1749839164098797e-19 4.08271456405782e-19 3.98222604557334e-19 3.8789497397457e-19 3.780335767923e-19 3.6893481568781395e-19 3.5932816459035e-19 3.48470213541732e-19 3.3468668795943e-19 3.1441114265616e-19 2.82357996916356e-19 2.3707407653298e-19 1.8513631658860198e-19 1.269215490275388e-19 3.999898053846359e-20 -1.04763926832309e-19 -3.3275606511546e-19 -6.65414397456246e-19 -1.1327901498902878e-18 -1.8788244733927797e-18 -3.3469149448933198e-18 -7.34976100374624e-18 -2.4214336340295597e-17 -1.3146660370287e-16 ] } }