# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Kim-Y-M-Lee-B-J--Ti-C # implementation = 2008--Kim-Y-M--Ti-C--LAMMPS--ipr1 # composition = CTi # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan 3.256961385e+01 3.256961385e+01 nan nan 0.76 nan nan nan nan 3.169591848e+01 3.169591848e+01 nan nan 0.78 nan nan nan nan 3.073282909e+01 3.073282909e+01 nan nan 0.80 nan nan nan nan 2.969651128e+01 2.969651128e+01 nan nan 0.82 nan nan nan nan 2.860142990e+01 2.860142990e+01 nan nan 0.84 nan nan nan nan 2.746049759e+01 2.746049759e+01 nan nan 0.86 2.095550781e+02 2.095550781e+02 nan nan 2.628521157e+01 2.628521157e+01 nan nan 0.88 1.963741736e+02 1.963741736e+02 nan nan 2.508577969e+01 2.508577969e+01 nan nan 0.90 1.839206247e+02 1.839206247e+02 nan nan 2.387123644e+01 2.387123644e+01 nan nan 0.92 1.721569952e+02 1.721569952e+02 3.464220165e+02 3.464220165e+02 2.264954970e+01 2.264954970e+01 nan nan 0.94 1.610476936e+02 1.610476936e+02 3.232647661e+02 3.232647661e+02 2.142771893e+01 2.142771893e+01 3.385363573e+02 3.385363573e+02 0.96 1.505588854e+02 1.505588854e+02 3.015836517e+02 3.015836517e+02 2.021186542e+01 2.021186542e+01 3.166583890e+02 3.166583890e+02 0.98 1.406584086e+02 1.406584086e+02 2.812851474e+02 2.812851474e+02 1.900731512e+01 1.900731512e+01 2.961002162e+02 2.961002162e+02 1.00 1.313156938e+02 1.313156938e+02 2.622815989e+02 2.622815989e+02 1.781867481e+01 1.781867481e+01 2.767851458e+02 2.767851458e+02 1.02 1.225016874e+02 1.225016874e+02 2.444908677e+02 2.444908677e+02 1.664990181e+01 1.664990181e+01 2.586407402e+02 2.586407402e+02 1.04 1.141887792e+02 1.141887792e+02 2.278359964e+02 2.278359964e+02 1.550436794e+01 1.550436794e+01 2.415985998e+02 2.415985998e+02 1.06 1.063507325e+02 1.063507325e+02 2.122448922e+02 2.122448922e+02 1.438491813e+01 1.438491813e+01 2.255941543e+02 2.255941543e+02 1.08 9.896261825e+01 9.896261825e+01 1.976500285e+02 1.976500285e+02 1.329392393e+01 1.329392393e+01 2.105664643e+02 2.105664643e+02 1.10 9.200075183e+01 9.200075183e+01 1.839881646e+02 1.839881646e+02 1.223333255e+01 1.223333255e+01 1.964580319e+02 1.964580319e+02 1.12 8.544263307e+01 8.544263307e+01 1.712000799e+02 1.712000799e+02 1.120471151e+01 1.120471151e+01 1.832146192e+02 1.832146192e+02 1.14 7.926688895e+01 7.926688895e+01 1.592303249e+02 1.592303249e+02 1.020928949e+01 1.020928949e+01 1.707850765e+02 1.707850765e+02 1.16 7.345321905e+01 7.345321905e+01 1.480269859e+02 1.480269859e+02 9.247993486e+00 9.247993486e+00 1.591211774e+02 1.591211774e+02 1.18 6.798234359e+01 6.798234359e+01 1.375414635e+02 1.375414635e+02 8.321482654e+00 8.321482654e+00 1.481774622e+02 1.481774622e+02 1.20 6.283595389e+01 6.283595389e+01 1.277282645e+02 1.277282645e+02 7.430179072e+00 7.430179072e+00 1.379110887e+02 1.379110887e+02 1.22 5.799666524e+01 5.799666524e+01 1.185448056e+02 1.185448056e+02 6.574295693e+00 6.574295693e+00 1.282816899e+02 1.282816899e+02 1.24 5.344797191e+01 5.344797191e+01 1.099512293e+02 1.099512293e+02 5.753861682e+00 5.753861682e+00 1.192512389e+02 1.192512389e+02 1.26 4.917420439e+01 4.917420439e+01 1.019102306e+02 1.019102306e+02 4.968745378e+00 4.968745378e+00 1.107839201e+02 1.107839201e+02 1.28 4.516048854e+01 4.516048854e+01 9.438689377e+01 9.438689377e+01 4.218675051e+00 4.218675051e+00 1.028460067e+02 1.028460067e+02 1.30 4.139270684e+01 4.139270684e+01 8.734854005e+01 8.734854005e+01 3.503257664e+00 3.503257664e+00 9.540574500e+01 9.540574500e+01 1.32 3.785746130e+01 3.785746130e+01 8.076458362e+01 8.076458362e+01 2.821995779e+00 2.821995779e+00 8.843324321e+01 8.843324321e+01 1.34 3.454203830e+01 3.454203830e+01 7.460639704e+01 7.460639704e+01 2.174302789e+00 2.174302789e+00 8.190036723e+01 8.190036723e+01 1.36 3.143437498e+01 3.143437498e+01 6.884718491e+01 6.884718491e+01 1.559516601e+00 1.559516601e+00 7.578064089e+01 7.578064089e+01 1.38 2.852302732e+01 2.852302732e+01 6.346186537e+01 6.346186537e+01 9.769119117e-01 9.769119117e-01 7.004915174e+01 7.004915174e+01 1.40 2.579713967e+01 2.579713967e+01 5.842695908e+01 5.842695908e+01 4.257112015e-01 4.257112015e-01 6.468246165e+01 6.468246165e+01 1.42 2.324641580e+01 2.324641580e+01 5.372048521e+01 5.372048521e+01 -9.490544814e-02 -9.490544814e-02 5.965852214e+01 5.965852214e+01 1.44 2.086109131e+01 2.086109131e+01 4.932186408e+01 4.932186408e+01 -5.857916000e-01 -5.857916000e-01 5.495659417e+01 5.495659417e+01 1.46 1.863190733e+01 1.863190733e+01 4.521182595e+01 4.521182595e+01 -1.047826679e+00 -1.047826679e+00 5.055717236e+01 5.055717236e+01 1.48 1.655008553e+01 1.655008553e+01 4.137232578e+01 4.137232578e+01 -1.481909068e+00 -1.481909068e+00 4.644191315e+01 4.644191315e+01 1.50 1.460730429e+01 1.460730429e+01 3.778646337e+01 3.778646337e+01 -1.888950009e+00 -1.888950009e+00 4.259356703e+01 4.259356703e+01 1.52 1.279567605e+01 1.279567605e+01 3.443840879e+01 3.443840879e+01 -2.269868219e+00 -2.269868219e+00 3.899591438e+01 3.899591438e+01 1.54 1.110772573e+01 1.110772573e+01 3.131333261e+01 3.131333261e+01 -2.625585170e+00 -2.625585170e+00 3.563370499e+01 3.563370499e+01 1.56 9.536370162e+00 9.536370162e+00 2.839734072e+01 2.839734072e+01 -2.957020954e+00 -2.957020954e+00 3.249260087e+01 3.249260087e+01 1.58 8.074898583e+00 8.074898583e+00 2.567741342e+01 2.567741342e+01 -3.265090683e+00 -3.265090683e+00 2.955912230e+01 2.955912230e+01 1.60 6.716953991e+00 6.716953991e+00 2.314134852e+01 2.314134852e+01 -3.550701368e+00 -3.550701368e+00 2.682059699e+01 2.682059699e+01 1.62 5.456515455e+00 5.456515455e+00 2.077770821e+01 2.077770821e+01 -3.814749234e+00 -3.814749234e+00 2.426511208e+01 2.426511208e+01 1.64 4.287881262e+00 4.287881262e+00 1.857576945e+01 1.857576945e+01 -4.058117412e+00 -4.058117412e+00 2.188146892e+01 2.188146892e+01 1.66 3.205652878e+00 3.205652878e+00 1.652547764e+01 1.652547764e+01 -4.281673990e+00 -4.281673990e+00 1.965914048e+01 1.965914048e+01 1.68 2.204719692e+00 2.204719692e+00 1.461740338e+01 1.461740338e+01 -4.486270363e+00 -4.486270363e+00 1.758823122e+01 1.758823122e+01 1.70 1.280244501e+00 1.280244501e+00 1.284270209e+01 1.284270209e+01 -4.672739863e+00 -4.672739863e+00 1.565943928e+01 1.565943928e+01 1.72 4.276496946e-01 4.276496946e-01 1.119307636e+01 1.119307636e+01 -4.841896635e+00 -4.841896635e+00 1.386402093e+01 1.386402093e+01 1.74 -3.573958812e-01 -3.573958812e-01 9.660740797e+00 9.660740797e+00 -4.994534730e+00 -4.994534730e+00 1.219375709e+01 1.219375709e+01 1.76 -1.078989424e+00 -1.078989424e+00 8.238389178e+00 8.238389178e+00 -5.131427392e+00 -5.131427392e+00 1.064092182e+01 1.064092182e+01 1.78 -1.741006063e+00 -1.741006063e+00 6.919163856e+00 6.919163856e+00 -5.253326513e+00 -5.253326513e+00 9.198252750e+00 9.198252750e+00 1.80 -2.347110167e+00 -2.347110167e+00 5.696627166e+00 5.696627166e+00 -5.360962243e+00 -5.360962243e+00 7.858923144e+00 7.858923144e+00 1.82 -2.900766101e+00 -2.900766101e+00 4.564734754e+00 4.564734754e+00 -5.455042724e+00 -5.455042724e+00 6.616515774e+00 6.616515774e+00 1.84 -3.405248450e+00 -3.405248450e+00 3.517810676e+00 3.517810676e+00 -5.536253950e+00 -5.536253950e+00 5.464998272e+00 5.464998272e+00 1.86 -3.863651747e+00 -3.863651747e+00 2.550524155e+00 2.550524155e+00 -5.605259717e+00 -5.605259717e+00 4.398699994e+00 4.398699994e+00 1.88 -4.278899719e+00 -4.278899719e+00 1.657867880e+00 1.657867880e+00 -5.662701671e+00 -5.662701671e+00 3.412290276e+00 3.412290276e+00 1.90 -4.653754083e+00 -4.653754083e+00 8.351377472e-01 8.351377472e-01 -5.709199423e+00 -5.709199423e+00 2.500758001e+00 2.500758001e+00 1.92 -4.990822899e+00 -4.990822899e+00 7.791393243e-02 7.791393243e-02 -5.745350735e+00 -5.745350735e+00 1.659392401e+00 1.659392401e+00 1.94 -5.292568522e+00 -5.292568522e+00 -6.179567794e-01 -6.179567794e-01 -5.771731763e+00 -5.771731763e+00 8.837650247e-01 8.837650247e-01 1.96 -5.561315153e+00 -5.561315153e+00 -1.256377508e+00 -1.256377508e+00 -5.788897344e+00 -5.788897344e+00 1.697127992e-01 1.697127992e-01 1.98 -5.799256020e+00 -5.799256020e+00 -1.841016706e+00 -1.841016706e+00 -5.797381326e+00 -5.797381326e+00 -4.866778851e-01 -4.866778851e-01 2.00 -6.008460197e+00 -6.008460197e+00 -2.375322584e+00 -2.375322584e+00 -5.797696934e+00 -5.797696934e+00 -1.089086118e+00 -1.089086118e+00 2.02 -6.190879096e+00 -6.190879096e+00 -2.862536588e+00 -2.862536588e+00 -5.790337163e+00 -5.790337163e+00 -1.640970505e+00 -1.640970505e+00 2.04 -6.348352620e+00 -6.348352620e+00 -3.305706009e+00 -3.305706009e+00 -5.775775194e+00 -5.775775194e+00 -2.145582354e+00 -2.145582354e+00 2.06 -6.482615028e+00 -6.482615028e+00 -3.707695777e+00 -3.707695777e+00 -5.754464835e+00 -5.754464835e+00 -2.605978057e+00 -2.605978057e+00 2.08 -6.595300486e+00 -6.595300486e+00 -4.071199496e+00 -4.071199496e+00 -5.726840966e+00 -5.726840966e+00 -3.025030714e+00 -3.025030714e+00 2.10 -6.687948359e+00 -6.687948359e+00 -4.398749765e+00 -4.398749765e+00 -5.693320013e+00 -5.693320013e+00 -3.405441066e+00 -3.405441066e+00 2.12 -6.762008231e+00 -6.762008231e+00 -4.692727856e+00 -4.692727856e+00 -5.654300413e+00 -5.654300413e+00 -3.749747746e+00 -3.749747746e+00 2.14 -6.818844665e+00 -6.818844665e+00 -4.955372759e+00 -4.955372759e+00 -5.610163102e+00 -5.610163102e+00 -4.060336923e+00 -4.060336923e+00 2.16 -6.859741739e+00 -6.859741739e+00 -5.188789672e+00 -5.188789672e+00 -5.561271997e+00 -5.561271997e+00 -4.339451348e+00 -4.339451348e+00 2.18 -6.885907341e+00 -6.885907341e+00 -5.394957946e+00 -5.394957946e+00 -5.507974487e+00 -5.507974487e+00 -4.589198868e+00 -4.589198868e+00 2.20 -6.898477254e+00 -6.898477254e+00 -5.575738537e+00 -5.575738537e+00 -5.450601920e+00 -5.450601920e+00 -4.811560407e+00 -4.811560407e+00 2.22 -6.898519029e+00 -6.898519029e+00 -5.732880995e+00 -5.732880995e+00 -5.389470092e+00 -5.389470092e+00 -5.008397481e+00 -5.008397481e+00 2.24 -6.887035670e+00 -6.887035670e+00 -5.868030016e+00 -5.868030016e+00 -5.324879736e+00 -5.324879736e+00 -5.181459251e+00 -5.181459251e+00 2.26 -6.864969122e+00 -6.864969122e+00 -5.982731597e+00 -5.982731597e+00 -5.257117003e+00 -5.257117003e+00 -5.332389149e+00 -5.332389149e+00 2.28 -6.833203590e+00 -6.833203590e+00 -6.078438807e+00 -6.078438807e+00 -5.186453949e+00 -5.186453949e+00 -5.462731117e+00 -5.462731117e+00 2.30 -6.792568681e+00 -6.792568681e+00 -6.156517208e+00 -6.156517208e+00 -5.113149002e+00 -5.113149002e+00 -5.573935460e+00 -5.573935460e+00 2.32 -6.743842396e+00 -6.743842396e+00 -6.218249949e+00 -6.218249949e+00 -5.037447441e+00 -5.037447441e+00 -5.667364352e+00 -5.667364352e+00 2.34 -6.687753957e+00 -6.687753957e+00 -6.264842551e+00 -6.264842551e+00 -4.959581854e+00 -4.959581854e+00 -5.744297017e+00 -5.744297017e+00 2.36 -6.624986498e+00 -6.624986498e+00 -6.297427403e+00 -6.297427403e+00 -4.879772600e+00 -4.879772600e+00 -5.805934596e+00 -5.805934596e+00 2.38 -6.556179609e+00 -6.556179609e+00 -6.317067993e+00 -6.317067993e+00 -4.798228260e+00 -4.798228260e+00 -5.853404724e+00 -5.853404724e+00 2.40 -6.481931763e+00 -6.481931763e+00 -6.324762882e+00 -6.324762882e+00 -4.715146079e+00 -4.715146079e+00 -5.887765839e+00 -5.887765839e+00 2.42 -6.402802600e+00 -6.402802600e+00 -6.321449451e+00 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