# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Plummer-G-Tucker-G-J--Ti-Al-C # implementation = 2019--Plummer-G--Ti-Al-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 1.271983817e+03 1.271983817e+03 nan nan 0.68 nan nan nan nan 1.144955169e+03 1.144955169e+03 nan nan 0.70 nan nan nan nan 1.030264327e+03 1.030264327e+03 nan nan 0.72 nan nan nan nan 9.305427172e+02 9.305427172e+02 nan nan 0.74 nan nan nan nan 8.394198166e+02 8.394198166e+02 nan nan 0.76 1.295134801e+03 1.295134801e+03 nan nan 7.612409651e+02 7.612409651e+02 nan nan 0.78 1.181703459e+03 1.181703459e+03 nan nan 6.930933810e+02 6.930933810e+02 nan nan 0.80 1.074844877e+03 1.074844877e+03 nan nan 6.275490026e+02 6.275490026e+02 nan nan 0.82 9.778274051e+02 9.778274051e+02 1.317719479e+03 1.317719479e+03 5.667858539e+02 5.667858539e+02 nan nan 0.84 8.876552116e+02 8.876552116e+02 1.204848666e+03 1.204848666e+03 5.141056595e+02 5.141056595e+02 1.298273930e+03 1.298273930e+03 0.86 8.058062357e+02 8.058062357e+02 1.114243530e+03 1.114243530e+03 4.722798028e+02 4.722798028e+02 1.193533160e+03 1.193533160e+03 0.88 7.348028335e+02 7.348028335e+02 1.027393576e+03 1.027393576e+03 4.320595599e+02 4.320595599e+02 1.098808774e+03 1.098808774e+03 0.90 6.715427050e+02 6.715427050e+02 9.424446182e+02 9.424446182e+02 3.921970164e+02 3.921970164e+02 1.012281144e+03 1.012281144e+03 0.92 6.104201627e+02 6.104201627e+02 8.627910708e+02 8.627910708e+02 3.547923846e+02 3.547923846e+02 9.351275384e+02 9.351275384e+02 0.94 5.534538108e+02 5.534538108e+02 7.912211485e+02 7.912211485e+02 3.220733307e+02 3.220733307e+02 8.684104932e+02 8.684104932e+02 0.96 5.036070289e+02 5.036070289e+02 7.295291690e+02 7.295291690e+02 2.947980921e+02 2.947980921e+02 8.067409808e+02 8.067409808e+02 0.98 4.671923004e+02 4.671923004e+02 6.803946263e+02 6.803946263e+02 2.748943956e+02 2.748943956e+02 7.477058347e+02 7.477058347e+02 1.00 4.361770536e+02 4.361770536e+02 6.365729365e+02 6.365729365e+02 2.579200921e+02 2.579200921e+02 6.886930263e+02 6.886930263e+02 1.02 4.073186380e+02 4.073186380e+02 5.951894594e+02 5.951894594e+02 2.419789376e+02 2.419789376e+02 6.310387253e+02 6.310387253e+02 1.04 3.808209859e+02 3.808209859e+02 5.529304095e+02 5.529304095e+02 2.251887554e+02 2.251887554e+02 5.774556949e+02 5.774556949e+02 1.06 3.568029105e+02 3.568029105e+02 5.108717237e+02 5.108717237e+02 2.077617912e+02 2.077617912e+02 5.303319259e+02 5.303319259e+02 1.08 3.356344687e+02 3.356344687e+02 4.707772469e+02 4.707772469e+02 1.902727035e+02 1.902727035e+02 4.914811430e+02 4.914811430e+02 1.10 3.162956655e+02 3.162956655e+02 4.329437948e+02 4.329437948e+02 1.732145396e+02 1.732145396e+02 4.582793634e+02 4.582793634e+02 1.12 2.982509698e+02 2.982509698e+02 3.981330919e+02 3.981330919e+02 1.572136618e+02 1.572136618e+02 4.301118207e+02 4.301118207e+02 1.14 2.814040401e+02 2.814040401e+02 3.678165791e+02 3.678165791e+02 1.432985765e+02 1.432985765e+02 4.033263034e+02 4.033263034e+02 1.16 2.636556243e+02 2.636556243e+02 3.442151247e+02 3.442151247e+02 1.330772862e+02 1.330772862e+02 3.768300152e+02 3.768300152e+02 1.18 2.442608531e+02 2.442608531e+02 3.249996959e+02 3.249996959e+02 1.252815413e+02 1.252815413e+02 3.510227087e+02 3.510227087e+02 1.20 2.240190154e+02 2.240190154e+02 3.063737708e+02 3.063737708e+02 1.176297911e+02 1.176297911e+02 3.255192212e+02 3.255192212e+02 1.22 2.036719403e+02 2.036719403e+02 2.882488377e+02 2.882488377e+02 1.100506038e+02 1.100506038e+02 3.007556975e+02 3.007556975e+02 1.24 1.837371306e+02 1.837371306e+02 2.705248574e+02 2.705248574e+02 1.024007281e+02 1.024007281e+02 2.777225308e+02 2.777225308e+02 1.26 1.644641656e+02 1.644641656e+02 2.530669923e+02 2.530669923e+02 9.427106335e+01 9.427106335e+01 2.575792633e+02 2.575792633e+02 1.28 1.464835072e+02 1.464835072e+02 2.358561542e+02 2.358561542e+02 8.436957503e+01 8.436957503e+01 2.397669720e+02 2.397669720e+02 1.30 1.327885989e+02 1.327885989e+02 2.196351308e+02 2.196351308e+02 6.767119293e+01 6.767119293e+01 2.229045559e+02 2.229045559e+02 1.32 1.256269917e+02 1.256269917e+02 2.068156335e+02 2.068156335e+02 4.699577590e+01 4.699577590e+01 2.075132537e+02 2.075132537e+02 1.34 1.190209566e+02 1.190209566e+02 1.957429138e+02 1.957429138e+02 4.393663056e+01 4.393663056e+01 1.943192904e+02 1.943192904e+02 1.36 1.125467751e+02 1.125467751e+02 1.833173221e+02 1.833173221e+02 4.027613386e+01 4.027613386e+01 1.833136025e+02 1.833136025e+02 1.38 1.061611200e+02 1.061611200e+02 1.697774394e+02 1.697774394e+02 3.608263500e+01 3.608263500e+01 1.728688003e+02 1.728688003e+02 1.40 9.980447618e+01 9.980447618e+01 1.555150647e+02 1.555150647e+02 3.147449754e+01 3.147449754e+01 1.627874028e+02 1.627874028e+02 1.42 9.337751170e+01 9.337751170e+01 1.408667630e+02 1.408667630e+02 2.653936462e+01 2.653936462e+01 1.531105674e+02 1.531105674e+02 1.44 8.666203792e+01 8.666203792e+01 1.259895811e+02 1.259895811e+02 2.128301353e+01 2.128301353e+01 1.438228366e+02 1.438228366e+02 1.46 7.914639441e+01 7.914639441e+01 1.107598773e+02 1.107598773e+02 1.560923616e+01 1.560923616e+01 1.341075513e+02 1.341075513e+02 1.48 6.940551694e+01 6.940551694e+01 9.473547305e+01 9.473547305e+01 9.394901138e+00 9.394901138e+00 1.239532533e+02 1.239532533e+02 1.50 5.345253886e+01 5.345253886e+01 7.787448843e+01 7.787448843e+01 2.996177495e+00 2.996177495e+00 1.131400856e+02 1.131400856e+02 1.52 3.425108907e+01 3.425108907e+01 6.483894257e+01 6.483894257e+01 -1.311122593e+00 -1.311122593e+00 1.019295998e+02 1.019295998e+02 1.54 3.010382717e+01 3.010382717e+01 6.081271464e+01 6.081271464e+01 -2.047119748e+00 -2.047119748e+00 9.061515711e+01 9.061515711e+01 1.56 2.569888433e+01 2.569888433e+01 5.736146863e+01 5.736146863e+01 -2.587617556e+00 -2.587617556e+00 7.947990656e+01 7.947990656e+01 1.58 2.107010948e+01 2.107010948e+01 5.410469842e+01 5.410469842e+01 -3.074759931e+00 -3.074759931e+00 6.876722976e+01 6.876722976e+01 1.60 1.623697304e+01 1.623697304e+01 5.103408650e+01 5.103408650e+01 -3.512552408e+00 -3.512552408e+00 5.850885570e+01 5.850885570e+01 1.62 1.123833595e+01 1.123833595e+01 4.807565814e+01 4.807565814e+01 -3.905060136e+00 -3.905060136e+00 4.923614106e+01 4.923614106e+01 1.64 6.291496822e+00 6.291496822e+00 4.513119404e+01 4.513119404e+01 -4.256241812e+00 -4.256241812e+00 4.313342630e+01 4.313342630e+01 1.66 1.984862452e+00 1.984862452e+00 4.218638772e+01 4.218638772e+01 -4.569811084e+00 -4.569811084e+00 4.044791717e+01 4.044791717e+01 1.68 -6.315594050e-01 -6.315594050e-01 3.921894918e+01 3.921894918e+01 -4.849142301e+00 -4.849142301e+00 3.799063699e+01 3.799063699e+01 1.70 -1.420035792e+00 -1.420035792e+00 3.619418136e+01 3.619418136e+01 -5.097416993e+00 -5.097416993e+00 3.565914606e+01 3.565914606e+01 1.72 -2.065384568e+00 -2.065384568e+00 3.305466365e+01 3.305466365e+01 -5.317269840e+00 -5.317269840e+00 3.344868256e+01 3.344868256e+01 1.74 -2.656636597e+00 -2.656636597e+00 2.971810872e+01 2.971810872e+01 -5.510718244e+00 -5.510718244e+00 3.135778792e+01 3.135778792e+01 1.76 -3.196053551e+00 -3.196053551e+00 2.605443037e+01 2.605443037e+01 -5.679650120e+00 -5.679650120e+00 2.938423551e+01 2.938423551e+01 1.78 -3.686169485e+00 -3.686169485e+00 2.186358547e+01 2.186358547e+01 -5.825833990e+00 -5.825833990e+00 2.752499016e+01 2.752499016e+01 1.80 -4.129760786e+00 -4.129760786e+00 1.686492487e+01 1.686492487e+01 -5.950926244e+00 -5.950926244e+00 2.573035368e+01 2.573035368e+01 1.82 -4.529787986e+00 -4.529787986e+00 1.081490607e+01 1.081490607e+01 -6.056477982e+00 -6.056477982e+00 2.392364382e+01 2.392364382e+01 1.84 -4.889317481e+00 -4.889317481e+00 4.239912534e+00 4.239912534e+00 -6.143941428e+00 -6.143941428e+00 2.210430880e+01 2.210430880e+01 1.86 -5.211432754e+00 -5.211432754e+00 1.565266177e-01 1.565266177e-01 -6.214675966e+00 -6.214675966e+00 2.026605575e+01 2.026605575e+01 1.88 -5.499145354e+00 -5.499145354e+00 -5.358577106e-01 -5.358577106e-01 -6.269953808e+00 -6.269953808e+00 1.839511297e+01 1.839511297e+01 1.90 -5.755315518e+00 -5.755315518e+00 -1.141252375e+00 -1.141252375e+00 -6.310965325e+00 -6.310965325e+00 1.646810836e+01 1.646810836e+01 1.92 -5.982590617e+00 -5.982590617e+00 -1.694402122e+00 -1.694402122e+00 -6.338824046e+00 -6.338824046e+00 1.445619097e+01 1.445619097e+01 1.94 -6.183366801e+00 -6.183366801e+00 -2.199083039e+00 -2.199083039e+00 -6.354571365e+00 -6.354571365e+00 1.231987782e+01 1.231987782e+01 1.96 -6.359729562e+00 -6.359729562e+00 -2.660603408e+00 -2.660603408e+00 -6.359180960e+00 -6.359180960e+00 1.001519075e+01 1.001519075e+01 1.98 -6.513362221e+00 -6.513362221e+00 -3.084203043e+00 -3.084203043e+00 -6.353562947e+00 -6.353562947e+00 7.505447042e+00 7.505447042e+00 2.00 -6.645793419e+00 -6.645793419e+00 -3.472167631e+00 -3.472167631e+00 -6.338567780e+00 -6.338567780e+00 4.791916762e+00 4.791916762e+00 2.02 -6.758464445e+00 -6.758464445e+00 -3.827238624e+00 -3.827238624e+00 -6.312245184e+00 -6.312245184e+00 1.978105505e+00 1.978105505e+00 2.04 -6.852733843e+00 -6.852733843e+00 -4.152551270e+00 -4.152551270e+00 -6.265051261e+00 -6.265051261e+00 -6.196776067e-01 -6.196776067e-01 2.06 -6.929881856e+00 -6.929881856e+00 -4.447933515e+00 -4.447933515e+00 -6.196334607e+00 -6.196334607e+00 -2.427242087e+00 -2.427242087e+00 2.08 -6.991114637e+00 -6.991114637e+00 -4.713107402e+00 -4.713107402e+00 -6.106539006e+00 -6.106539006e+00 -3.018910260e+00 -3.018910260e+00 2.10 -7.037568242e+00 -7.037568242e+00 -4.948067617e+00 -4.948067617e+00 -5.996423252e+00 -5.996423252e+00 -3.322160482e+00 -3.322160482e+00 2.12 -7.070312411e+00 -7.070312411e+00 -5.153179740e+00 -5.153179740e+00 -5.867185035e+00 -5.867185035e+00 -3.596274323e+00 -3.596274323e+00 2.14 -7.090354158e+00 -7.090354158e+00 -5.329252233e+00 -5.329252233e+00 -5.720563846e+00 -5.720563846e+00 -3.843300033e+00 -3.843300033e+00 2.16 -7.098641165e+00 -7.098641165e+00 -5.477578235e+00 -5.477578235e+00 -5.558915918e+00 -5.558915918e+00 -4.065336407e+00 -4.065336407e+00 2.18 -7.096065005e+00 -7.096065005e+00 -5.599944203e+00 -5.599944203e+00 -5.385253949e+00 -5.385253949e+00 -4.264468642e+00 -4.264468642e+00 2.20 -7.083464194e+00 -7.083464194e+00 -5.698603272e+00 -5.698603272e+00 -5.203243276e+00 -5.203243276e+00 -4.442707350e+00 -4.442707350e+00 2.22 -7.061627080e+00 -7.061627080e+00 -5.776212313e+00 -5.776212313e+00 -5.017144784e+00 -5.017144784e+00 -4.601935700e+00 -4.601935700e+00 2.24 -7.031294585e+00 -7.031294585e+00 -5.835733228e+00 -5.835733228e+00 -4.831694006e+00 -4.831694006e+00 -4.743760373e+00 -4.743760373e+00 2.26 -6.993162803e+00 -6.993162803e+00 -5.880301525e+00 -5.880301525e+00 -4.651907181e+00 -4.651907181e+00 -4.868004447e+00 -4.868004447e+00 2.28 -6.947885454e+00 -6.947885454e+00 -5.913068843e+00 -5.913068843e+00 -4.482810518e+00 -4.482810518e+00 -4.975232658e+00 -4.975232658e+00 2.30 -6.896076222e+00 -6.896076222e+00 -5.937030642e+00 -5.937030642e+00 -4.329100495e+00 -4.329100495e+00 -5.065918614e+00 -5.065918614e+00 2.32 -6.838263925e+00 -6.838263925e+00 -5.954855127e+00 -5.954855127e+00 -4.194761064e+00 -4.194761064e+00 -5.140882496e+00 -5.140882496e+00 2.34 -6.769820116e+00 -6.769820116e+00 -5.968733093e+00 -5.968733093e+00 -4.082685166e+00 -4.082685166e+00 -5.201122121e+00 -5.201122121e+00 2.36 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