{ "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" [ 13.9565 13.021356 12.441791 12.020707 11.689785 11.417143 11.185295 10.983606 10.805127 10.645061 10.499964 10.367272 10.245031 10.131715 10.026107 9.927227 9.834267 9.746559 9.663541 9.584736 9.509739 9.438197 9.369806 9.3043 9.238077 9.169835 9.099445 9.026768 8.951651 8.873923 8.793398 8.709866 8.623093 8.532819 8.438748 8.340548 8.237838 8.130185 8.017089 7.89797 7.77215 7.638829 7.497058 7.345691 7.183336 7.008269 6.818331 6.610759 6.381939 6.127022 5.839277 5.508985 5.121339 4.65215 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 1.39565e-09 1.3021356e-09 1.2441791e-09 1.2020707e-09 1.1689785000000002e-09 1.1417143e-09 1.1185295000000001e-09 1.0983606000000001e-09 1.0805127e-09 1.0645061e-09 1.0499964e-09 1.0367272e-09 1.0245031e-09 1.0131715e-09 1.0026107e-09 9.927227e-10 9.834267000000002e-10 9.746559e-10 9.663541000000001e-10 9.584736e-10 9.509739e-10 9.438197e-10 9.369806e-10 9.3043e-10 9.238077000000001e-10 9.169835000000002e-10 9.099445e-10 9.026768e-10 8.951651e-10 8.873923e-10 8.793398e-10 8.709866000000001e-10 8.623093000000001e-10 8.532819000000001e-10 8.438748000000001e-10 8.340548e-10 8.237838e-10 8.130185000000001e-10 8.017089000000001e-10 7.89797e-10 7.77215e-10 7.638829e-10 7.497058e-10 7.345691000000001e-10 7.183335999999999e-10 7.008269000000001e-10 6.818331e-10 6.610759e-10 6.381939e-10 6.127022e-10 5.839277000000001e-10 5.508985000000001e-10 5.121339e-10 4.65215e-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" [ 0.364672 0.463821 0.53457 0.589438 0.63418 0.671552 0.703583 0.731074 0.754822 0.775543 0.793718 0.80954 0.82337 0.835379 0.845721 0.85455 0.861995 0.86819 0.873243 0.877206 0.88015 0.882245 0.88349 0.883894 0.883461 0.882063 0.879532 0.875795 0.870706 0.863811 0.854871 0.843583 0.8293 0.811425 0.789239 0.761845 0.728105 0.686598 0.635384 0.57237 0.494402 0.397284 0.275345 0.121155 -0.0763201 -0.332554 -0.670946 -1.12631 -1.7542 -2.65081 -3.98376 -6.07631 -9.61991 -16.3302 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 5.84268957474048e-20 7.431231685585139e-20 8.5647556323738e-20 9.44383790791692e-20 1.0160683777501199e-19 1.075944922915968e-19 1.127264242679622e-19 1.171309680524916e-19 1.209358171229148e-19 1.2425568732622618e-19 1.271676433585212e-19 1.29702607228836e-19 1.31918417513658e-19 1.3384247143342858e-19 1.3549944250831137e-19 1.3691400425847e-19 1.38106824762483e-19 1.39099373187246e-19 1.3990895304040618e-19 1.4054389564046039e-19 1.4101557644150998e-19 1.41351232446333e-19 1.41550703437266e-19 1.4161543137327957e-19 1.415460571250274e-19 1.413220728315942e-19 1.4091656192552879e-19 1.40317828517403e-19 1.3950248082836038e-19 1.3839778003921738e-19 1.369654341284214e-19 1.3515689714396218e-19 1.3286850825762e-19 1.3000461752434498e-19 1.264500284441526e-19 1.2206102577297298e-19 1.16655281809857e-19 1.100051272551132e-19 1.0179973984174558e-19 9.1703784000258e-20 7.92119332202868e-20 6.36519141862056e-20 4.4115132528872996e-20 1.9411171009226997e-20 -1.2227828092454339e-20 -5.32810248343236e-20 -1.074974003875764e-19 -1.8045475646405398e-19 -2.8105382513627997e-19 -4.2470658431735394e-19 -6.38268718746384e-19 -9.73532190294054e-19 -1.541279502318294e-18 -2.61638648685468e-18 ] } }