{ "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" [ "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" ] } "a" { "source-value" [ 8.38809 7.826057 7.477731 7.224654 7.025766 6.861905 6.722561 6.601344 6.494075 6.397874 6.310669 6.23092 6.157451 6.089347 6.025875 5.966447 5.910577 5.857863 5.807968 5.760606 5.715531 5.672533 5.63143 5.59206 5.565258 5.53705 5.507281 5.475766 5.44229 5.40659 5.368352 5.327186 5.282605 5.233993 5.180546 5.121197 5.054476 4.97829 4.889504 4.783105 4.650333 4.47365 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 8.38809e-10 7.826057e-10 7.477731e-10 7.224654000000001e-10 7.025766e-10 6.861905e-10 6.722561e-10 6.601344e-10 6.494075e-10 6.397874e-10 6.310669e-10 6.230920000000001e-10 6.157451000000001e-10 6.089347e-10 6.025875e-10 5.966447e-10 5.910577e-10 5.857863000000001e-10 5.807968e-10 5.760606000000001e-10 5.715531e-10 5.672533e-10 5.63143e-10 5.59206e-10 5.565258e-10 5.53705e-10 5.507281e-10 5.475766e-10 5.44229e-10 5.40659e-10 5.368352e-10 5.327186000000001e-10 5.282605e-10 5.233993000000001e-10 5.180546e-10 5.121197000000001e-10 5.054476e-10 4.97829e-10 4.889504e-10 4.783105e-10 4.650333e-10 4.4736500000000004e-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" [ 0.565134 0.799034 0.984671 1.14562 1.2981 1.44908 1.59404 1.72524 1.83944 1.93764 2.02238 2.09623 2.16128 2.21916 2.27106 2.31773 2.35955 2.39656 2.42855 2.45519 2.47617 2.49124 2.50028 2.50327 2.5018 2.49693 2.48785 2.47356 2.45279 2.42391 2.38483 2.33275 2.26392 2.1734 2.05435 1.89696 1.68664 1.40088 0.996292 0.385486 -0.616415 -2.48392 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 9.054444824191873e-20 1.2801935940243073e-19 1.5776168553797569e-19 1.8354855803208963e-19 2.07978547146048e-19 2.321682097668864e-19 2.553933620620032e-19 2.7641391932689925e-19 2.947107763364352e-19 3.104441507526912e-19 3.240209954373504e-19 3.358530697819584e-19 3.462752287002624e-19 3.555486269814528e-19 3.6386392364340477e-19 3.7134128193267844e-19 3.7804158456086404e-19 3.8397124023444483e-19 3.89096603244384e-19 3.9336480176219523e-19 3.9672616831263365e-19 3.991406484801792e-19 4.005890161453824e-19 4.0106806695500165e-19 4.00832546991744e-19 4.0005228697741442e-19 3.98597510605728e-19 3.9630800021460484e-19 3.9298027937320317e-19 3.883531932923328e-19 3.820918870582464e-19 3.7374775121712e-19 3.6271996953615365e-19 3.48217066764672e-19 3.2914315409404803e-19 3.039264962592768e-19 2.702295175706112e-19 2.244457184546304e-19 1.5962357498900736e-19 6.176166568457089e-20 -9.876057017104321e-20 -3.979678551937536e-19 ] } }