# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Clement-A-Auger-T--Cu-Zn # implementation = 2022--Clement-A--Cu-Zn--LAMMPS--ipr1 # composition = CuZn # 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 2023-04-18 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 nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan nan nan nan 0.90 nan nan nan nan 3.545511494e+02 3.545511494e+02 nan nan 0.92 nan nan nan nan 3.220578043e+02 3.220578043e+02 nan nan 0.94 nan nan nan nan 2.927699797e+02 2.927699797e+02 nan nan 0.96 nan nan nan nan 2.663365839e+02 2.663365839e+02 nan nan 0.98 nan nan nan nan 2.424459942e+02 2.424459942e+02 nan nan 1.00 nan nan nan nan 2.208242103e+02 2.208242103e+02 nan nan 1.02 3.317483395e+02 3.317483395e+02 nan nan 2.012314066e+02 2.012314066e+02 nan nan 1.04 3.025064978e+02 3.025064978e+02 nan nan 1.834574196e+02 1.834574196e+02 nan nan 1.06 2.759443827e+02 2.759443827e+02 nan nan 1.673190817e+02 1.673190817e+02 nan nan 1.08 2.518029484e+02 2.518029484e+02 nan nan 1.526561629e+02 1.526561629e+02 nan nan 1.10 2.298466587e+02 2.298466587e+02 nan nan 1.393258155e+02 1.393258155e+02 nan nan 1.12 2.098612212e+02 2.098612212e+02 nan nan 1.271987540e+02 1.271987540e+02 nan nan 1.14 1.916543301e+02 1.916543301e+02 nan nan 1.161569555e+02 1.161569555e+02 2.904944086e+02 2.904944086e+02 1.16 1.750549561e+02 1.750549561e+02 2.495624971e+02 2.495624971e+02 1.060925513e+02 1.060925513e+02 2.660578369e+02 2.660578369e+02 1.18 1.599107731e+02 1.599107731e+02 2.284856855e+02 2.284856855e+02 9.690857500e+01 9.690857500e+01 2.437152953e+02 2.437152953e+02 1.20 1.460855944e+02 1.460855944e+02 2.092098229e+02 2.092098229e+02 8.852009291e+01 8.852009291e+01 2.232750593e+02 2.232750593e+02 1.22 1.334574218e+02 1.334574218e+02 1.915703078e+02 1.915703078e+02 8.085314686e+01 8.085314686e+01 2.045647370e+02 2.045647370e+02 1.24 1.219171786e+02 1.219171786e+02 1.754189975e+02 1.754189975e+02 7.384218375e+01 7.384218375e+01 1.874299302e+02 1.874299302e+02 1.26 1.113677666e+02 1.113677666e+02 1.606233749e+02 1.606233749e+02 6.742852120e+01 6.742852120e+01 1.717317920e+02 1.717317920e+02 1.28 1.017225633e+02 1.017225633e+02 1.470655601e+02 1.470655601e+02 6.155956326e+01 6.155956326e+01 1.573447733e+02 1.573447733e+02 1.30 9.290334112e+01 9.290334112e+01 1.346397771e+02 1.346397771e+02 5.618798328e+01 5.618798328e+01 1.441554767e+02 1.441554767e+02 1.32 8.483822930e+01 8.483822930e+01 1.232495183e+02 1.232495183e+02 5.127092980e+01 5.127092980e+01 1.320612994e+02 1.320612994e+02 1.34 7.746027291e+01 7.746027291e+01 1.128060847e+02 1.128060847e+02 4.676921614e+01 4.676921614e+01 1.209683930e+02 1.209683930e+02 1.36 7.070726749e+01 7.070726749e+01 1.032283584e+02 1.032283584e+02 4.264685365e+01 4.264685365e+01 1.107903398e+02 1.107903398e+02 1.38 6.452255821e+01 6.452255821e+01 9.444252660e+01 9.444252660e+01 3.887077328e+01 3.887077328e+01 1.014480338e+02 1.014480338e+02 1.40 5.885544746e+01 5.885544746e+01 8.638138989e+01 8.638138989e+01 3.541071837e+01 3.541071837e+01 9.286976080e+01 9.286976080e+01 1.42 5.366074088e+01 5.366074088e+01 7.898363670e+01 7.898363670e+01 3.223926993e+01 3.223926993e+01 8.499079766e+01 8.499079766e+01 1.44 4.889797029e+01 4.889797029e+01 7.219299731e+01 7.219299731e+01 2.933228550e+01 2.933228550e+01 7.775276249e+01 7.775276249e+01 1.46 4.453080266e+01 4.453080266e+01 6.595739768e+01 6.595739768e+01 2.666806000e+01 2.666806000e+01 7.110287792e+01 7.110287792e+01 1.48 4.052613376e+01 4.052613376e+01 6.022887573e+01 6.022887573e+01 2.422549731e+01 2.422549731e+01 6.499309165e+01 6.499309165e+01 1.50 3.685362810e+01 3.685362810e+01 5.496422177e+01 5.496422177e+01 2.198528602e+01 2.198528602e+01 5.937924898e+01 5.937924898e+01 1.52 3.348537791e+01 3.348537791e+01 5.012530491e+01 5.012530491e+01 1.993010179e+01 1.993010179e+01 5.422058950e+01 5.422058950e+01 1.54 3.039582344e+01 3.039582344e+01 4.567839780e+01 4.567839780e+01 1.804452566e+01 1.804452566e+01 4.947957310e+01 4.947957310e+01 1.56 2.756173582e+01 2.756173582e+01 4.159298726e+01 4.159298726e+01 1.631474115e+01 1.631474115e+01 4.512184098e+01 4.512184098e+01 1.58 2.496201191e+01 2.496201191e+01 3.784088201e+01 3.784088201e+01 1.472825764e+01 1.472825764e+01 4.111606775e+01 4.111606775e+01 1.60 2.257735569e+01 2.257735569e+01 3.439588420e+01 3.439588420e+01 1.327370177e+01 1.327370177e+01 3.743361657e+01 3.743361657e+01 1.62 2.039068379e+01 2.039068379e+01 3.123344613e+01 3.123344613e+01 1.194065932e+01 1.194065932e+01 3.404816096e+01 3.404816096e+01 1.64 1.838659221e+01 1.838659221e+01 2.833063812e+01 2.833063812e+01 1.071948851e+01 1.071948851e+01 3.093560935e+01 3.093560935e+01 1.66 1.654992580e+01 1.654992580e+01 2.566603333e+01 2.566603333e+01 9.601145435e+00 9.601145435e+00 2.807390151e+01 2.807390151e+01 1.68 1.486656823e+01 1.486656823e+01 2.321963923e+01 2.321963923e+01 8.577093761e+00 8.577093761e+00 2.544301426e+01 2.544301426e+01 1.70 1.332351334e+01 1.332351334e+01 2.097301813e+01 2.097301813e+01 7.638492583e+00 7.638492583e+00 2.302477132e+01 2.302477132e+01 1.72 1.190902366e+01 1.190902366e+01 1.890944527e+01 1.890944527e+01 6.778897479e+00 6.778897479e+00 2.080252563e+01 2.080252563e+01 1.74 1.061264373e+01 1.061264373e+01 1.701434074e+01 1.701434074e+01 5.992271388e+00 5.992271388e+00 1.876091908e+01 1.876091908e+01 1.76 9.424987828e+00 9.424987828e+00 1.527496961e+01 1.527496961e+01 5.272238337e+00 5.272238337e+00 1.688656976e+01 1.688656976e+01 1.78 8.337464437e+00 8.337464437e+00 1.367882422e+01 1.367882422e+01 4.612892043e+00 4.612892043e+00 1.516685871e+01 1.516685871e+01 1.80 7.342111901e+00 7.342111901e+00 1.221440174e+01 1.221440174e+01 4.008821638e+00 4.008821638e+00 1.358953663e+01 1.358953663e+01 1.82 6.431566697e+00 6.431566697e+00 1.087121487e+01 1.087121487e+01 3.455383660e+00 3.455383660e+00 1.214317864e+01 1.214317864e+01 1.84 5.599070795e+00 5.599070795e+00 9.639762166e+00 9.639762166e+00 2.949012544e+00 2.949012544e+00 1.081705199e+01 1.081705199e+01 1.86 4.838465611e+00 4.838465611e+00 8.511413753e+00 8.511413753e+00 2.486580079e+00 2.486580079e+00 9.601089631e+00 9.601089631e+00 1.88 4.144131606e+00 4.144131606e+00 7.478247750e+00 7.478247750e+00 2.065195743e+00 2.065195743e+00 8.485957543e+00 8.485957543e+00 1.90 3.510919307e+00 3.510919307e+00 6.532885020e+00 6.532885020e+00 1.682124794e+00 1.682124794e+00 7.463135860e+00 7.463135860e+00 1.92 2.934079652e+00 2.934079652e+00 5.668366194e+00 5.668366194e+00 1.334743871e+00 1.334743871e+00 6.524957024e+00 6.524957024e+00 1.94 2.409214711e+00 2.409214711e+00 4.878080623e+00 4.878080623e+00 1.020513378e+00 1.020513378e+00 5.664571945e+00 5.664571945e+00 1.96 1.931404806e+00 1.931404806e+00 4.155766111e+00 4.155766111e+00 7.369548347e-01 7.369548347e-01 4.875875807e+00 4.875875807e+00 1.98 1.497709247e+00 1.497709247e+00 3.495567825e+00 3.495567825e+00 4.816313853e-01 4.816313853e-01 4.153386601e+00 4.153386601e+00 2.00 1.105013331e+00 1.105013331e+00 2.892121970e+00 2.892121970e+00 2.521551811e-01 2.521551811e-01 3.492113255e+00 3.492113255e+00 2.02 7.497774290e-01 7.497774290e-01 2.340621922e+00 2.340621922e+00 4.622795073e-02 4.622795073e-02 2.887436593e+00 2.887436593e+00 2.04 4.286331529e-01 4.286331529e-01 1.836833183e+00 1.836833183e+00 -1.382927257e-01 -1.382927257e-01 2.335040504e+00 2.335040504e+00 2.06 1.384004527e-01 1.384004527e-01 1.377030454e+00 1.377030454e+00 -3.033540028e-01 -3.033540028e-01 1.830890239e+00 1.830890239e+00 2.08 -1.238533932e-01 -1.238533932e-01 9.578929873e-01 9.578929873e-01 -4.507005898e-01 -4.507005898e-01 1.371239822e+00 1.371239822e+00 2.10 -3.605405467e-01 -3.605405467e-01 5.763899750e-01 5.763899750e-01 -5.818989751e-01 -5.818989751e-01 9.526284152e-01 9.526284152e-01 2.12 -5.734781580e-01 -5.734781580e-01 2.296892802e-01 2.296892802e-01 -6.983755067e-01 -6.983755067e-01 5.718595296e-01 5.718595296e-01 2.14 -7.642786031e-01 -7.642786031e-01 -8.489290604e-02 -8.489290604e-02 -8.014484560e-01 -8.014484560e-01 2.259611674e-01 2.259611674e-01 2.16 -9.344098327e-01 -9.344098327e-01 -3.706866167e-01 -3.706866167e-01 -8.923504145e-01 -8.923504145e-01 -8.784534873e-02 -8.784534873e-02 2.18 -1.085248877e+00 -1.085248877e+00 -6.293039243e-01 -6.293039243e-01 -9.722318214e-01 -9.722318214e-01 -3.721555357e-01 -3.721555357e-01 2.20 -1.218141910e+00 -1.218141910e+00 -8.626036434e-01 -8.626036434e-01 -1.042150655e+00 -1.042150655e+00 -6.293673750e-01 -6.293673750e-01 2.22 -1.334465198e+00 -1.334465198e+00 -1.072742445e+00 -1.072742445e+00 -1.103057567e+00 -1.103057567e+00 -8.618629084e-01 -8.618629084e-01 2.24 -1.435649238e+00 -1.435649238e+00 -1.261664667e+00 -1.261664667e+00 -1.155786975e+00 -1.155786975e+00 -1.072209505e+00 -1.072209505e+00 2.26 -1.523152972e+00 -1.523152972e+00 -1.431108595e+00 -1.431108595e+00 -1.201058928e+00 -1.201058928e+00 -1.260933584e+00 -1.260933584e+00 2.28 -1.598395297e+00 -1.598395297e+00 -1.582622777e+00 -1.582622777e+00 -1.239488906e+00 -1.239488906e+00 -1.429762826e+00 -1.429762826e+00 2.30 -1.662682860e+00 -1.662682860e+00 -1.717579778e+00 -1.717579778e+00 -1.271604598e+00 -1.271604598e+00 -1.580311020e+00 -1.580311020e+00 2.32 -1.717155166e+00 -1.717155166e+00 -1.836998596e+00 -1.836998596e+00 -1.297855235e+00 -1.297855235e+00 -1.714104571e+00 -1.714104571e+00 2.34 -1.762782177e+00 -1.762782177e+00 -1.941651068e+00 -1.941651068e+00 -1.318628078e+00 -1.318628078e+00 -1.832590972e+00 -1.832590972e+00 2.36 -1.800389141e+00 -1.800389141e+00 -2.032293677e+00 -2.032293677e+00 -1.334261148e+00 -1.334261148e+00 -1.937132328e+00 -1.937132328e+00 2.38 -1.830694755e+00 -1.830694755e+00 -2.109681531e+00 -2.109681531e+00 -1.345058207e+00 -1.345058207e+00 -2.028931888e+00 -2.028931888e+00 2.40 -1.854344683e+00 -1.854344683e+00 -2.174576805e+00 -2.174576805e+00 -1.351304621e+00 -1.351304621e+00 -2.108853439e+00 -2.108853439e+00 2.42 -1.871933712e+00 -1.871933712e+00 -2.227757034e+00 -2.227757034e+00 -1.353281537e+00 -1.353281537e+00 -2.177683644e+00 -2.177683644e+00 2.44 -1.884020062e+00 -1.884020062e+00 -2.270024177e+00 -2.270024177e+00 -1.351279764e+00 -1.351279764e+00 -2.236203433e+00 -2.236203433e+00 2.46 -1.891130979e+00 -1.891130979e+00 -2.302202054e+00 -2.302202054e+00 -1.345601082e+00 -1.345601082e+00 -2.285175273e+00 -2.285175273e+00 2.48 -1.893768212e+00 -1.893768212e+00 -2.325132103e+00 -2.325132103e+00 -1.336561083e+00 -1.336561083e+00 -2.325333688e+00 -2.325333688e+00 2.50 -1.892407519e+00 -1.892407519e+00 -2.339657352e+00 -2.339657352e+00 -1.324484456e+00 -1.324484456e+00 -2.357376256e+00 -2.357376256e+00 2.52 -1.887493808e+00 -1.887493808e+00 -2.346604206e+00 -2.346604206e+00 -1.309701797e+00 -1.309701797e+00 -2.381956095e+00 -2.381956095e+00 2.54 -1.879432914e+00 -1.879432914e+00 -2.346770248e+00 -2.346770248e+00 -1.292551090e+00 -1.292551090e+00 -2.399669114e+00 -2.399669114e+00 2.56 -1.868583437e+00 -1.868583437e+00 -2.340924699e+00 -2.340924699e+00 -1.275213411e+00 -1.275213411e+00 -2.411050718e+00 -2.411050718e+00 2.58 -1.855252119e+00 -1.855252119e+00 -2.329819644e+00 -2.329819644e+00 -1.259119386e+00 -1.259119386e+00 -2.416571706e+00 -2.416571706e+00 2.60 -1.839694401e+00 -1.839694401e+00 -2.314201065e+00 -2.314201065e+00 -1.239712121e+00 -1.239712121e+00 -2.416646643e+00 -2.416646643e+00 2.62 -1.822119458e+00 -1.822119458e+00 -2.294806448e+00 -2.294806448e+00 -1.217682985e+00 -1.217682985e+00 -2.411644822e+00 -2.411644822e+00 2.64 -1.802697797e+00 -1.802697797e+00 -2.272342082e+00 -2.272342082e+00 -1.193666518e+00 -1.193666518e+00 -2.401906319e+00 -2.401906319e+00 2.66 -1.781569569e+00 -1.781569569e+00 -2.247450114e+00 -2.247450114e+00 -1.168206353e+00 -1.168206353e+00 -2.387751656e+00 -2.387751656e+00 2.68 -1.758852565e+00 -1.758852565e+00 -2.220668222e+00 -2.220668222e+00 -1.141733130e+00 -1.141733130e+00 -2.369493436e+00 -2.369493436e+00 2.70 -1.734649546e+00 -1.734649546e+00 -2.192411793e+00 -2.192411793e+00 -1.114557234e+00 -1.114557234e+00 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-2.115855715e+00 -2.115855715e+00 2.86 -1.509516194e+00 -1.509516194e+00 -1.932923315e+00 -1.932923315e+00 -8.886969576e-01 -8.886969576e-01 -2.076493157e+00 -2.076493157e+00 2.88 -1.475518073e+00 -1.475518073e+00 -1.897297489e+00 -1.897297489e+00 -8.603488580e-01 -8.603488580e-01 -2.036759936e+00 -2.036759936e+00 2.90 -1.440342241e+00 -1.440342241e+00 -1.861214662e+00 -1.861214662e+00 -8.321841260e-01 -8.321841260e-01 -1.996960727e+00 -1.996960727e+00 2.92 -1.404358687e+00 -1.404358687e+00 -1.824793084e+00 -1.824793084e+00 -8.042978133e-01 -8.042978133e-01 -1.957334401e+00 -1.957334401e+00 2.94 -1.367895736e+00 -1.367895736e+00 -1.788371384e+00 -1.788371384e+00 -7.767874139e-01 -7.767874139e-01 -1.918056173e+00 -1.918056173e+00 2.96 -1.331269161e+00 -1.331269161e+00 -1.756776075e+00 -1.756776075e+00 -7.497464945e-01 -7.497464945e-01 -1.881474114e+00 -1.881474114e+00 2.98 -1.294756104e+00 -1.294756104e+00 -1.723280973e+00 -1.723280973e+00 -7.232630815e-01 -7.232630815e-01 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