{ "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" [ 8.08611 7.544311 7.208525 6.964559 6.772831 6.614869 6.480542 6.363689 6.260282 6.167544 6.083478 6.0066 5.935777 5.870124 5.808937 5.751648 5.69779 5.646974 5.598875 5.553218 5.509766 5.468316 5.428692 5.39074 5.352372 5.312833 5.272051 5.229943 5.186422 5.141388 5.094733 5.046336 4.996061 4.943758 4.889255 4.83236 4.772852 4.710479 4.644954 4.575938 4.50304 4.425797 4.343657 4.255958 4.161892 4.060462 3.950415 3.830152 3.697578 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 8.08611e-10 7.544311000000001e-10 7.208525e-10 6.964559e-10 6.772831e-10 6.614869e-10 6.480542e-10 6.363689e-10 6.260282e-10 6.167544e-10 6.083478000000001e-10 6.0066e-10 5.935777e-10 5.870124e-10 5.808937000000001e-10 5.751648000000001e-10 5.697790000000001e-10 5.646974e-10 5.598874999999999e-10 5.553218000000001e-10 5.509766e-10 5.468316e-10 5.428692e-10 5.39074e-10 5.352372e-10 5.312833000000001e-10 5.272051000000001e-10 5.229943e-10 5.186422000000001e-10 5.141388e-10 5.094733e-10 5.046336000000001e-10 4.996061e-10 4.943758e-10 4.889255000000001e-10 4.83236e-10 4.772852e-10 4.710479000000001e-10 4.6449540000000003e-10 4.575938e-10 4.5030400000000007e-10 4.4257970000000004e-10 4.3436570000000005e-10 4.2559579999999996e-10 4.161892e-10 4.0604620000000004e-10 3.9504150000000003e-10 3.830152e-10 3.697578e-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" [ -3.3625 -4.85184 -3.23962 -1.61007 -0.609727 0.126832 0.863863 1.44975 1.81008 2.01791 2.14213 2.22203 2.27838 2.32244 2.36015 2.39461 2.42715 2.45805 2.48779 2.51653 2.54354 2.56674 2.58298 2.58902 2.58155 2.55602 2.50844 2.43631 2.33827 2.21334 2.06076 1.88314 1.68725 1.47805 1.26407 1.05485 0.856961 0.672575 0.502121 0.343599 0.178249 -0.0578361 -0.468091 -0.816449 -0.680232 0.241481 2.549 6.8647 15.7756 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ -5.387318931824999e-19 -7.77350467990656e-19 -5.190443467039079e-19 -2.5796165331043794e-19 -9.76890352518918e-20 2.0320726684348798e-20 1.384061113577142e-19 2.3227555751415e-19 2.9000678816707197e-19 3.23304825151494e-19 3.4320706329904195e-19 3.56008454604702e-19 3.6503671993729196e-19 3.7209591018669595e-19 3.7813771827350997e-19 3.83658818954274e-19 3.8887230172131e-19 3.9382302752037e-19 3.9858790082988595e-19 4.0319255647600195e-19 4.07520035564436e-19 4.1123708535531595e-19 4.1383902020893197e-19 4.14806734895868e-19 4.1360990895026995e-19 4.09519552003668e-19 4.0189639557909594e-19 3.90339895518054e-19 3.7463215579831797e-19 3.54616163109756e-19 3.30170152028184e-19 3.0171229065507596e-19 2.7032725257164996e-19 2.3680971738837e-19 2.0252634177403798e-19 1.6900560223749e-19 1.3730028904492738e-19 1.0775839496125499e-19 8.04486533640714e-20 5.50506289265766e-20 2.8558638283386597e-20 -9.26636480216874e-21 -7.499644627856939e-20 -1.308095510652666e-19 -1.0898518160990877e-19 3.86895215754954e-20 4.0839482400659995e-19 1.0998461939419799e-18 2.52752977073304e-18 ] } }