{ "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" [ 9.93294 9.267396 8.854919 8.555232 8.319715 8.125675 7.960668 7.817126 7.690101 7.576183 7.472916 7.378479 7.29148 7.210833 7.135672 7.065298 6.999139 6.936717 6.877632 6.821547 6.768171 6.717254 6.66858 6.62196 6.590222 6.556819 6.521567 6.484248 6.444606 6.402332 6.357051 6.308303 6.255512 6.197947 6.134657 6.064377 5.985368 5.895151 5.790012 5.664018 5.506793 5.29757 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 9.93294e-10 9.267396e-10 8.854919000000001e-10 8.555232e-10 8.319715e-10 8.125674999999999e-10 7.960668e-10 7.817126e-10 7.690101e-10 7.576183000000001e-10 7.472916e-10 7.378478999999999e-10 7.29148e-10 7.210833000000001e-10 7.135672e-10 7.065298000000001e-10 6.999139e-10 6.936717e-10 6.877632e-10 6.821547e-10 6.768171e-10 6.717254e-10 6.668580000000001e-10 6.62196e-10 6.590222e-10 6.556819e-10 6.521567e-10 6.484248e-10 6.444606000000001e-10 6.402332000000001e-10 6.357051000000001e-10 6.308303000000001e-10 6.255512e-10 6.197947e-10 6.134657e-10 6.064377e-10 5.985368e-10 5.895151e-10 5.790012e-10 5.664018000000001e-10 5.506793e-10 5.29757e-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 0 1.56846 1.72214 1.84649 1.94984 2.03719 2.11185 2.17614 2.23174 2.27993 2.32173 2.35791 2.38914 2.41595 2.43878 2.45803 2.47401 2.48701 2.49727 2.505 2.51038 2.51351 2.51454 2.51404 2.51242 2.5094 2.50468 2.49782 2.4883 2.47538 2.45811 2.43516 2.40468 2.364 2.30914 2.23392 2.12827 1.97468 1.73993 1.35297 0.63094 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 0.0 0.0 2.51294996336364e-19 2.7591724684767597e-19 2.95840313291466e-19 3.12398808803856e-19 3.2639382170184597e-19 3.3835567245128996e-19 3.48656066031276e-19 3.5756416811631594e-19 3.6528505731556195e-19 3.71982155645682e-19 3.77778830707494e-19 3.8278242833547594e-19 3.8707786389123e-19 3.9073563314665194e-19 3.9381982316710194e-19 3.9638010142823395e-19 3.98462931052434e-19 4.0010676427891796e-19 4.0134524681699998e-19 4.02207217846092e-19 4.02708699132534e-19 4.02873723325836e-19 4.02793614494136e-19 4.0253406187942797e-19 4.0205020453595995e-19 4.0129397716471196e-19 4.0019488399378796e-19 3.9866961183822e-19 3.9659959962709196e-19 3.93832640580174e-19 3.90155645205144e-19 3.8527221082471197e-19 3.7875455627759994e-19 3.69965015263476e-19 3.5791344262252797e-19 3.40986446484318e-19 3.1637861556271196e-19 2.7876751907956197e-19 2.16769692050298e-19 1.0108773254559598e-19 ] } }