{ "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" [ "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" ] } "a" { "source-value" [ 9.67331 9.025162 8.623465 8.331612 8.10225 7.913282 7.752588 7.612797 7.489093 7.378152 7.277585 7.185616 7.100891 7.022351 6.949155 6.880621 6.81619 6.7554 6.69786 6.643241 6.59126 6.541674 6.494272 6.44887 6.417962 6.385432 6.351101 6.314758 6.276152 6.234983 6.190886 6.143412 6.092001 6.035941 5.974305 5.905862 5.828919 5.74106 5.63867 5.515969 5.362854 5.1591 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 9.673310000000001e-10 9.025162e-10 8.623464999999999e-10 8.331612e-10 8.10225e-10 7.913282e-10 7.752588000000001e-10 7.612797e-10 7.489093e-10 7.378152000000001e-10 7.277585e-10 7.185615999999999e-10 7.100891e-10 7.022350999999999e-10 6.949155e-10 6.880620999999999e-10 6.81619e-10 6.7554e-10 6.697860000000001e-10 6.643241e-10 6.59126e-10 6.541674e-10 6.494271999999999e-10 6.44887e-10 6.417962e-10 6.385432e-10 6.351101e-10 6.314758000000001e-10 6.276152e-10 6.234983e-10 6.190886e-10 6.143411999999999e-10 6.092001e-10 6.035941e-10 5.974305e-10 5.905862000000001e-10 5.828919e-10 5.741060000000001e-10 5.63867e-10 5.515969e-10 5.362854e-10 5.159099999999999e-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" [ 0.28873 0.432789 0.5594 0.675441 0.783908 0.885515 0.981367 1.07147 1.1561 1.23544 1.30966 1.3789 1.44298 1.50187 1.55574 1.60451 1.6479 1.68582 1.71817 1.74484 1.76573 1.78072 1.78995 1.79307 1.7915 1.78622 1.77616 1.75994 1.73575 1.70101 1.65214 1.58413 1.48977 1.35832 1.17329 0.908539 0.519973 -0.0703045 -1.0124 -2.62681 -5.70367 -12.7107 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 4.62596455723584e-20 6.934044175394112e-20 8.962576016755201e-20 1.0821757789297728e-19 1.2559590704580865e-19 1.4187514303677121e-19 1.5723232638246337e-19 1.716684183888576e-19 1.85227639130688e-19 1.9793930844011523e-19 2.0983066331969282e-19 2.20924134242112e-19 2.311908820281984e-19 2.406261001480896e-19 2.492570256043392e-19 2.5707084098398085e-19 2.6402268534163203e-19 2.7009813908770565e-19 2.752811804559936e-19 2.795541855036672e-19 2.8290113246451844e-19 2.853027952190976e-19 2.86781604240096e-19 2.872814833457856e-19 2.8702994161632003e-19 2.861839923605376e-19 2.845722026800128e-19 2.8197347220107524e-19 2.7809780695536e-19 2.725318453747008e-19 2.647020082288512e-19 2.538056050307904e-19 2.386874664369216e-19 2.176268547565056e-19 1.879817807418432e-19 1.4556399448850113e-19 8.330885840472385e-20 -1.1264022623703361e-20 -1.62204361089792e-19 -4.2086135692836483e-19 -9.138286726758336e-19 -2.036478637400256e-18 ] } }