{ "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" [ "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" ] } "a" { "source-value" [ 9.80547 9.148467 8.741283 8.445442 8.212947 8.021398 7.858508 7.716808 7.591414 7.478957 7.377016 7.283791 7.197908 7.118296 7.044099 6.974629 6.909318 6.847697 6.789371 6.734006 6.681315 6.631052 6.583002 6.53698 6.490454 6.442508 6.393054 6.341993 6.289217 6.234608 6.178033 6.119345 6.05838 5.994956 5.928864 5.85987 5.787709 5.712075 5.632616 5.548926 5.460527 5.36686 5.267255 5.160908 5.046841 4.923843 4.790397 4.644562 4.483799 4.3047 4.102538 3.870482 3.598131 3.26849 ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ 9.80547e-10 9.148467000000001e-10 8.741282999999999e-10 8.445442000000001e-10 8.212947e-10 8.021398e-10 7.858508e-10 7.716808e-10 7.591414000000001e-10 7.478957e-10 7.377016e-10 7.283791e-10 7.197908e-10 7.118296e-10 7.044099e-10 6.974629000000001e-10 6.909318e-10 6.847697e-10 6.789371e-10 6.734006000000001e-10 6.681315e-10 6.631052e-10 6.583002e-10 6.53698e-10 6.490454e-10 6.442508000000001e-10 6.393054e-10 6.341993e-10 6.289217e-10 6.234608e-10 6.178033e-10 6.119345000000001e-10 6.05838e-10 5.994956e-10 5.928864e-10 5.85987e-10 5.787709e-10 5.712075e-10 5.632616e-10 5.548926e-10 5.460527e-10 5.36686e-10 5.267255e-10 5.160908000000001e-10 5.046841e-10 4.923843e-10 4.790396999999999e-10 4.644562e-10 4.4837990000000003e-10 4.3047000000000007e-10 4.1025380000000003e-10 3.870482e-10 3.5981310000000003e-10 3.26849e-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" [ 2.22954 2.65597 2.94465 3.1612 3.33156 3.46904 3.58148 3.674 3.75012 3.81238 3.86272 3.90263 3.93328 3.95564 3.97365 4.01954 4.09469 4.1878 4.28694 4.38135 4.46242 4.52398 4.56214 4.575 4.56209 4.53744 4.50536 4.46459 4.41362 4.35062 4.27342 4.17937 4.06522 3.93178 3.79984 3.6681 3.52271 3.33788 3.07569 2.68882 2.16675 1.5139 0.690543 -0.358594 -1.71214 -3.47407 -5.77465 -8.92231 -13.3751 -19.7251 -29.5576 -45.1681 -72.4989 -126.632 ] "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" [ 3.57211689256836e-19 4.2553330746049796e-19 4.7178494253081e-19 5.064800775400799e-19 5.337747586769039e-19 5.55801483041136e-19 5.73816357113832e-19 5.886396953316e-19 6.00835463869608e-19 6.108106155928919e-19 6.18875972768448e-19 6.25270259714742e-19 6.301809310979519e-19 6.337633980515759e-19 6.3664891816941e-19 6.4400130674283595e-19 6.56041664147346e-19 6.7095953078651995e-19 6.868435099359961e-19 7.0196965953759e-19 7.1495850550942795e-19 7.248215048683319e-19 7.30935410903676e-19 7.32995810055e-19 7.30927400020506e-19 7.26978034617696e-19 7.2183825197582385e-19 7.15306177839006e-19 7.071398835355079e-19 6.97046170741308e-19 6.846773671268279e-19 6.696088958840578e-19 6.51320049606948e-19 6.299406046028519e-19 6.08801486093856e-19 5.876944111175399e-19 5.64400365035814e-19 5.34787334309592e-19 4.927798651427459e-19 4.30796457703188e-19 3.4715162217194997e-19 2.4255352062126e-19 1.1063718593722618e-19 -5.74530927892596e-20 -2.74315070213676e-19 -5.56607377888038e-19 -9.2520092995281e-19 -1.4295116603304538e-18 -2.14292726974134e-18 -3.1603094323313398e-18 -4.73564960771184e-18 -7.23672744221754e-18 -1.161560435707026e-17 -2.02886831516688e-17 ] } }