{ "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" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" ] } "a" { "source-value" [ 8.14659 7.600738 7.262441 7.016651 6.823489 6.664345 6.529013 6.411286 6.307106 6.213674 6.128979 6.051526 5.980173 5.914029 5.852385 5.794668 5.740406 5.68921 5.640752 5.594753 5.550976 5.509217 5.469296 5.43106 5.392405 5.352571 5.311483 5.26906 5.225213 5.179843 5.132839 5.08408 5.033429 4.980735 4.925824 4.868503 4.80855 4.745711 4.679695 4.610164 4.536721 4.4589 4.376146 4.287791 4.193021 4.090832 3.979962 3.858799 3.725234 3.576435 3.408474 3.215677 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 8.14659e-10 7.600738e-10 7.262441e-10 7.016651000000001e-10 6.823489000000001e-10 6.664345e-10 6.529013e-10 6.411286e-10 6.307106000000001e-10 6.213674e-10 6.128979000000001e-10 6.051526e-10 5.980173e-10 5.914029e-10 5.852385e-10 5.794668e-10 5.740406e-10 5.68921e-10 5.640752e-10 5.594753e-10 5.550976e-10 5.509217e-10 5.469296e-10 5.431060000000001e-10 5.392405e-10 5.352571000000001e-10 5.311483e-10 5.26906e-10 5.225213000000001e-10 5.179843e-10 5.132839e-10 5.08408e-10 5.033429e-10 4.980735e-10 4.925824e-10 4.868503e-10 4.808550000000001e-10 4.745711e-10 4.679695e-10 4.610164e-10 4.536721e-10 4.4589e-10 4.3761460000000007e-10 4.2877910000000007e-10 4.193021e-10 4.090832e-10 3.979962e-10 3.858799e-10 3.725234e-10 3.576435e-10 3.408474e-10 3.215677e-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" [ 0.644108 1.04319 1.33227 1.53973 1.68361 1.78148 1.8595 1.93325 1.99844 2.04943 2.08605 2.11513 2.14208 2.17024 2.19959 2.22744 2.25205 2.27334 2.29155 2.30691 2.31961 2.32966 2.33625 2.33859 2.33579 2.32623 2.30914 2.28479 2.25383 2.21723 2.17614 2.13185 2.08466 2.02916 1.95584 1.85252 1.70379 1.49055 1.19003 0.750696 -0.0180338 -1.00314 -2.24834 -3.79815 -5.70781 -8.09781 -11.204 -15.3312 -20.8255 -28.3066 -38.8749 -54.4175 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 1.031974787372472e-19 1.67137464282246e-19 2.1345318641791799e-19 2.46691942866882e-19 2.69744060276874e-19 2.8542456299383197e-19 2.979247450923e-19 3.0974079776805e-19 3.2018538724509596e-19 3.28354885901862e-19 3.3422205673557e-19 3.38881186387242e-19 3.43199052415872e-19 3.47710781817216e-19 3.52413170238006e-19 3.56875232163696e-19 3.6081818885997e-19 3.64229222913756e-19 3.6714678656426996e-19 3.6960772987409396e-19 3.7164249419927394e-19 3.73252681716444e-19 3.7430851611825e-19 3.74683425450606e-19 3.7423481599308596e-19 3.7270313513098196e-19 3.69965015263476e-19 3.66063715159686e-19 3.6110337630082194e-19 3.5523940982038197e-19 3.48656066031276e-19 3.4156002571928997e-19 3.3399935418344395e-19 3.2510727386474397e-19 3.1336011478425597e-19 2.9680642580176797e-19 2.7297725272428597e-19 2.3881243818087e-19 1.9066382597590197e-19 1.202747590437264e-19 -2.8893332982229196e-21 -1.6072074686307597e-19 -3.6022378132875596e-19 -6.0853071824271e-19 -9.14491981331154e-19 -1.297412196857154e-18 -1.7950787007336e-18 -2.45632904111808e-18 -3.3366129491367e-18 -4.53521731079844e-18 -6.228445642908659e-18 -8.7186446980695e-18 ] } }