# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = CuFe # 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 nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan -3.524236836e+02 -3.524236836e+02 nan nan 0.82 nan nan nan nan -3.414949560e+02 -3.414949560e+02 nan nan 0.84 nan nan nan nan -3.272655166e+02 -3.272655166e+02 nan nan 0.86 nan nan nan nan -3.111432595e+02 -3.111432595e+02 nan nan 0.88 nan nan nan nan -2.943611198e+02 -2.943611198e+02 nan nan 0.90 -4.290623661e+02 -4.290623661e+02 nan nan -2.776528392e+02 -2.776528392e+02 nan nan 0.92 -4.087585592e+02 -4.087585592e+02 nan nan -2.610039650e+02 -2.610039650e+02 nan nan 0.94 -3.873707954e+02 -3.873707954e+02 nan nan -2.439264097e+02 -2.439264097e+02 nan nan 0.96 -3.654676152e+02 -3.654676152e+02 nan nan -2.265237733e+02 -2.265237733e+02 nan nan 0.98 -3.449487361e+02 -3.449487361e+02 nan nan -2.094898019e+02 -2.094898019e+02 nan nan 1.00 -3.264934815e+02 -3.264934815e+02 nan nan -1.932487047e+02 -1.932487047e+02 nan nan 1.02 -3.094439996e+02 -3.094439996e+02 -3.917913067e+02 -3.917913067e+02 -1.778898789e+02 -1.778898789e+02 -4.113302187e+02 -4.113302187e+02 1.04 -2.933510076e+02 -2.933510076e+02 -3.741130887e+02 -3.741130887e+02 -1.633461697e+02 -1.633461697e+02 -3.927242624e+02 -3.927242624e+02 1.06 -2.784552065e+02 -2.784552065e+02 -3.574052147e+02 -3.574052147e+02 -1.496582984e+02 -1.496582984e+02 -3.750595444e+02 -3.750595444e+02 1.08 -2.645609373e+02 -2.645609373e+02 -3.418012112e+02 -3.418012112e+02 -1.370441856e+02 -1.370441856e+02 -3.578201699e+02 -3.578201699e+02 1.10 -2.513570671e+02 -2.513570671e+02 -3.268014421e+02 -3.268014421e+02 -1.254605367e+02 -1.254605367e+02 -3.406524970e+02 -3.406524970e+02 1.12 -2.391489055e+02 -2.391489055e+02 -3.118792433e+02 -3.118792433e+02 -1.147381684e+02 -1.147381684e+02 -3.237443958e+02 -3.237443958e+02 1.14 -2.282765288e+02 -2.282765288e+02 -2.972015415e+02 -2.972015415e+02 -1.050243134e+02 -1.050243134e+02 -3.076917757e+02 -3.076917757e+02 1.16 -2.185145453e+02 -2.185145453e+02 -2.830300266e+02 -2.830300266e+02 -9.647973012e+01 -9.647973012e+01 -2.929903873e+02 -2.929903873e+02 1.18 -2.091877908e+02 -2.091877908e+02 -2.697158958e+02 -2.697158958e+02 -8.914339871e+01 -8.914339871e+01 -2.797834776e+02 -2.797834776e+02 1.20 -1.996756702e+02 -1.996756702e+02 -2.576956269e+02 -2.576956269e+02 -8.296188076e+01 -8.296188076e+01 -2.678441757e+02 -2.678441757e+02 1.22 -1.898351382e+02 -1.898351382e+02 -2.468290426e+02 -2.468290426e+02 -7.764783636e+01 -7.764783636e+01 -2.568099068e+02 -2.568099068e+02 1.24 -1.798825293e+02 -1.798825293e+02 -2.365716979e+02 -2.365716979e+02 -7.273538234e+01 -7.273538234e+01 -2.464837969e+02 -2.464837969e+02 1.26 -1.699344418e+02 -1.699344418e+02 -2.267926441e+02 -2.267926441e+02 -6.798590017e+01 -6.798590017e+01 -2.367693688e+02 -2.367693688e+02 1.28 -1.599171792e+02 -1.599171792e+02 -2.178083501e+02 -2.178083501e+02 -6.348343231e+01 -6.348343231e+01 -2.275003951e+02 -2.275003951e+02 1.30 -1.497563427e+02 -1.497563427e+02 -2.095813781e+02 -2.095813781e+02 -5.927340501e+01 -5.927340501e+01 -2.184510884e+02 -2.184510884e+02 1.32 -1.393516170e+02 -1.393516170e+02 -2.016598956e+02 -2.016598956e+02 -5.523637292e+01 -5.523637292e+01 -2.095498171e+02 -2.095498171e+02 1.34 -1.286473155e+02 -1.286473155e+02 -1.936527611e+02 -1.936527611e+02 -5.119749422e+01 -5.119749422e+01 -2.008681105e+02 -2.008681105e+02 1.36 -1.179445735e+02 -1.179445735e+02 -1.856165551e+02 -1.856165551e+02 -4.712465328e+01 -4.712465328e+01 -1.924521393e+02 -1.924521393e+02 1.38 -1.077313852e+02 -1.077313852e+02 -1.778264876e+02 -1.778264876e+02 -4.312916018e+01 -4.312916018e+01 -1.843672093e+02 -1.843672093e+02 1.40 -9.837499350e+01 -9.837499350e+01 -1.703605290e+02 -1.703605290e+02 -3.930314697e+01 -3.930314697e+01 -1.767275215e+02 -1.767275215e+02 1.42 -9.001665862e+01 -9.001665862e+01 -1.629777428e+02 -1.629777428e+02 -3.559588185e+01 -3.559588185e+01 -1.695437902e+02 -1.695437902e+02 1.44 -8.262890055e+01 -8.262890055e+01 -1.554035281e+02 -1.554035281e+02 -3.189870042e+01 -3.189870042e+01 -1.626291573e+02 -1.626291573e+02 1.46 -7.602107837e+01 -7.602107837e+01 -1.475088509e+02 -1.475088509e+02 -2.811464178e+01 -2.811464178e+01 -1.556742709e+02 -1.556742709e+02 1.48 -6.998975511e+01 -6.998975511e+01 -1.393545749e+02 -1.393545749e+02 -2.420537916e+01 -2.420537916e+01 -1.484829129e+02 -1.484829129e+02 1.50 -6.439396963e+01 -6.439396963e+01 -1.311366321e+02 -1.311366321e+02 -2.031643640e+01 -2.031643640e+01 -1.410563733e+02 -1.410563733e+02 1.52 -5.914476957e+01 -5.914476957e+01 -1.230370293e+02 -1.230370293e+02 -1.685391708e+01 -1.685391708e+01 -1.335124736e+02 -1.335124736e+02 1.54 -5.421642344e+01 -5.421642344e+01 -1.151244939e+02 -1.151244939e+02 -1.364694211e+01 -1.364694211e+01 -1.259536254e+02 -1.259536254e+02 1.56 -4.963660150e+01 -4.963660150e+01 -1.073134760e+02 -1.073134760e+02 -1.061300062e+01 -1.061300062e+01 -1.184117102e+02 -1.184117102e+02 1.58 -4.543393787e+01 -4.543393787e+01 -9.941932420e+01 -9.941932420e+01 -7.763127949e+00 -7.763127949e+00 -1.108855632e+02 -1.108855632e+02 1.60 -4.159144922e+01 -4.159144922e+01 -9.127816375e+01 -9.127816375e+01 -5.146794838e+00 -5.146794838e+00 -1.033636485e+02 -1.033636485e+02 1.62 -3.800043576e+01 -3.800043576e+01 -8.291740241e+01 -8.291740241e+01 -3.045817390e+00 -3.045817390e+00 -9.582678437e+01 -9.582678437e+01 1.64 -3.452347318e+01 -3.452347318e+01 -7.458744519e+01 -7.458744519e+01 -1.564055323e+00 -1.564055323e+00 -8.826058806e+01 -8.826058806e+01 1.66 -3.108461895e+01 -3.108461895e+01 -6.659934562e+01 -6.659934562e+01 -5.187972501e-01 -5.187972501e-01 -8.069932020e+01 -8.069932020e+01 1.68 -2.768592796e+01 -2.768592796e+01 -5.914249351e+01 -5.914249351e+01 2.154580377e-01 2.154580377e-01 -7.324200937e+01 -7.324200937e+01 1.70 -2.438988009e+01 -2.438988009e+01 -5.224972529e+01 -5.224972529e+01 6.921986210e-01 6.921986210e-01 -6.600429605e+01 -6.600429605e+01 1.72 -2.137488635e+01 -2.137488635e+01 -4.591372224e+01 -4.591372224e+01 9.280634272e-01 9.280634272e-01 -5.905499421e+01 -5.905499421e+01 1.74 -1.856057470e+01 -1.856057470e+01 -4.014032227e+01 -4.014032227e+01 9.616497761e-01 9.616497761e-01 -5.240169832e+01 -5.240169832e+01 1.76 -1.585006292e+01 -1.585006292e+01 -3.491388007e+01 -3.491388007e+01 8.653358152e-01 8.653358152e-01 -4.602170743e+01 -4.602170743e+01 1.78 -1.321312555e+01 -1.321312555e+01 -3.014630021e+01 -3.014630021e+01 7.164748879e-01 7.164748879e-01 -3.991267836e+01 -3.991267836e+01 1.80 -1.064737409e+01 -1.064737409e+01 -2.570310828e+01 -2.570310828e+01 5.421835304e-01 5.421835304e-01 -3.411721874e+01 -3.411721874e+01 1.82 -8.261099230e+00 -8.261099230e+00 -2.145929743e+01 -2.145929743e+01 3.517106914e-01 3.517106914e-01 -2.868070321e+01 -2.868070321e+01 1.84 -6.328883849e+00 -6.328883849e+00 -1.735742549e+01 -1.735742549e+01 1.716643558e-01 1.716643558e-01 -2.363998260e+01 -2.363998260e+01 1.86 -4.776305874e+00 -4.776305874e+00 -1.342658232e+01 -1.342658232e+01 1.732464152e-02 1.732464151e-02 -1.908144885e+01 -1.908144885e+01 1.88 -3.556959046e+00 -3.556959046e+00 -9.937735920e+00 -9.937735920e+00 -1.147840142e-01 -1.147840142e-01 -1.534269956e+01 -1.534269956e+01 1.90 -2.630479070e+00 -2.630479070e+00 -7.300165491e+00 -7.300165491e+00 -2.343467713e-01 -2.343467713e-01 -1.227759350e+01 -1.227759350e+01 1.92 -1.947104006e+00 -1.947104006e+00 -5.377482089e+00 -5.377482089e+00 -3.489058454e-01 -3.489058454e-01 -9.711917943e+00 -9.711917943e+00 1.94 -1.462022422e+00 -1.462022422e+00 -3.992735090e+00 -3.992735090e+00 -4.617040000e-01 -4.617040000e-01 -7.533820846e+00 -7.533820846e+00 1.96 -1.145341267e+00 -1.145341267e+00 -3.026708907e+00 -3.026708907e+00 -5.742996354e-01 -5.742996354e-01 -5.684109442e+00 -5.684109442e+00 1.98 -9.753273041e-01 -9.753273041e-01 -2.393978030e+00 -2.393978030e+00 -6.893044041e-01 -6.893044041e-01 -4.311332015e+00 -4.311332015e+00 2.00 -9.273779461e-01 -9.273779461e-01 -2.023347903e+00 -2.023347903e+00 -8.095329835e-01 -8.095329835e-01 -3.353428337e+00 -3.353428337e+00 2.02 -9.722548481e-01 -9.722548481e-01 -1.851546444e+00 -1.851546444e+00 -9.372128577e-01 -9.372128577e-01 -2.698267016e+00 -2.698267016e+00 2.04 -1.082916488e+00 -1.082916488e+00 -1.825080169e+00 -1.825080169e+00 -1.071688572e+00 -1.071688572e+00 -2.274354897e+00 -2.274354897e+00 2.06 -1.245689387e+00 -1.245689387e+00 -1.900323035e+00 -1.900323035e+00 -1.210423203e+00 -1.210423203e+00 -2.036032219e+00 -2.036032219e+00 2.08 -1.452098156e+00 -1.452098156e+00 -2.041164015e+00 -2.041164015e+00 -1.350581516e+00 -1.350581516e+00 -1.944097002e+00 -1.944097002e+00 2.10 -1.687812479e+00 -1.687812479e+00 -2.218616096e+00 -2.218616096e+00 -1.489914326e+00 -1.489914326e+00 -1.958528963e+00 -1.958528963e+00 2.12 -1.933138799e+00 -1.933138799e+00 -2.410989253e+00 -2.410989253e+00 -1.626080563e+00 -1.626080563e+00 -2.043952896e+00 -2.043952896e+00 2.14 -2.164945503e+00 -2.164945503e+00 -2.602695319e+00 -2.602695319e+00 -1.756783753e+00 -1.756783753e+00 -2.174616235e+00 -2.174616235e+00 2.16 -2.368260997e+00 -2.368260997e+00 -2.780756195e+00 -2.780756195e+00 -1.880324991e+00 -1.880324991e+00 -2.334411741e+00 -2.334411741e+00 2.18 -2.544117481e+00 -2.544117481e+00 -2.935159068e+00 -2.935159068e+00 -1.996249062e+00 -1.996249062e+00 -2.510470941e+00 -2.510470941e+00 2.20 -2.695202203e+00 -2.695202203e+00 -3.063479003e+00 -3.063479003e+00 -2.105563932e+00 -2.105563932e+00 -2.690877214e+00 -2.690877214e+00 2.22 -2.823782121e+00 -2.823782121e+00 -3.170528526e+00 -3.170528526e+00 -2.210066540e+00 -2.210066540e+00 -2.864983216e+00 -2.864983216e+00 2.24 -2.932802746e+00 -2.932802746e+00 -3.263550052e+00 -3.263550052e+00 -2.311481280e+00 -2.311481280e+00 -3.026383487e+00 -3.026383487e+00 2.26 -3.025377601e+00 -3.025377601e+00 -3.348419756e+00 -3.348419756e+00 -2.403353383e+00 -2.403353383e+00 -3.171629775e+00 -3.171629775e+00 2.28 -3.104478280e+00 -3.104478280e+00 -3.431831293e+00 -3.431831293e+00 -2.474212212e+00 -2.474212212e+00 -3.301243611e+00 -3.301243611e+00 2.30 -3.172481350e+00 -3.172481350e+00 -3.517888975e+00 -3.517888975e+00 -2.513960260e+00 -2.513960260e+00 -3.416757635e+00 -3.416757635e+00 2.32 -3.231452874e+00 -3.231452874e+00 -3.603878209e+00 -3.603878209e+00 -2.515453243e+00 -2.515453243e+00 -3.518910674e+00 -3.518910674e+00 2.34 -3.282584558e+00 -3.282584558e+00 -3.683118098e+00 -3.683118098e+00 -2.476146645e+00 -2.476146645e+00 -3.607508233e+00 -3.607508233e+00 2.36 -3.325703448e+00 -3.325703448e+00 -3.750007972e+00 -3.750007972e+00 -2.399105373e+00 -2.399105373e+00 -3.682391722e+00 -3.682391722e+00 2.38 -3.359210973e+00 -3.359210973e+00 -3.800784601e+00 -3.800784601e+00 -2.291704173e+00 -2.291704173e+00 -3.744509096e+00 -3.744509096e+00 2.40 -3.380896881e+00 -3.380896881e+00 -3.833974996e+00 -3.833974996e+00 -2.162488714e+00 -2.162488714e+00 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