{ "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" [ 8.46137 7.894426 7.543057 7.287769 7.087143 6.92185 6.781289 6.659012 6.550807 6.453765 6.365798 6.285351 6.211241 6.142542 6.078516 6.018568 5.96221 5.909036 5.858705 5.810928 5.76546 5.722087 5.680624 5.64091 5.613874 5.58542 5.55539 5.5236 5.489831 5.45382 5.415248 5.373722 5.328752 5.279715 5.225802 5.165933 5.09863 5.021779 4.932216 4.824888 4.690957 4.51273 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 8.461370000000001e-10 7.894426e-10 7.543057e-10 7.287769e-10 7.087143000000001e-10 6.92185e-10 6.781289000000001e-10 6.659012e-10 6.550807e-10 6.453765e-10 6.365798e-10 6.285351000000001e-10 6.211241000000001e-10 6.142542e-10 6.078516e-10 6.018568e-10 5.96221e-10 5.909036000000001e-10 5.858705e-10 5.810928e-10 5.76546e-10 5.722087e-10 5.680624e-10 5.64091e-10 5.613874000000001e-10 5.58542e-10 5.55539e-10 5.5236e-10 5.489831e-10 5.45382e-10 5.415248e-10 5.373722000000001e-10 5.328751999999999e-10 5.279715000000001e-10 5.225802e-10 5.165933e-10 5.098630000000001e-10 5.021779000000001e-10 4.932216000000001e-10 4.824888e-10 4.690957e-10 4.5127300000000006e-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 0 0.135928 0.654785 1.12985 1.42728 1.55738 1.63488 1.70281 1.76253 1.81508 1.86128 1.9018 1.93719 1.96791 1.99435 2.01684 2.03566 2.05108 2.06331 2.07254 2.07895 2.08269 2.08391 2.08332 2.08138 2.07779 2.07216 2.06399 2.05264 2.03727 2.01673 1.98948 1.95333 1.90516 1.84034 1.75171 1.62768 1.44822 1.17577 0.729103 0.00560906 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 0.0 0.0 2.177806637121024e-20 1.049081218650528e-19 1.81021925501088e-19 2.286754647335424e-19 2.495197825701504e-19 2.6193665138135045e-19 2.728202371664448e-19 2.823884359458624e-19 2.9080787408816643e-19 2.9820993007626243e-19 3.04701949743744e-19 3.1037205280475524e-19 3.1529393938385285e-19 3.19530094369248e-19 3.2313338958942726e-19 3.2614868598977285e-19 3.286192423390464e-19 3.305787043462848e-19 3.3205751336728323e-19 3.33084508581216e-19 3.3368372263739523e-19 3.338791881851328e-19 3.337846597645056e-19 3.3347383750007037e-19 3.3289865609320317e-19 3.3199663065569277e-19 3.306876523564992e-19 3.288691818918912e-19 3.264066364257216e-19 3.231157656465984e-19 3.187498343549184e-19 3.129579658707264e-19 3.052402810883328e-19 2.9485497223230725e-19 2.806548808421568e-19 2.6078308421437443e-19 2.3203042257749763e-19 1.8837912054380162e-19 1.1681517807551423e-19 8.986704796664449e-22 ] } }