# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Huang-S-Xiong-Y-Ma-S-et-al--Ni-Al-Co-Ti # implementation = 2024--Huang-S--Ni-Al-Co-Ti--LAMMPS--ipr1 # composition = AlTi # 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 2025-07-01 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 3.305425502e+02 3.305425502e+02 nan nan 0.80 nan nan nan nan 3.035336976e+02 3.035336976e+02 nan nan 0.82 nan nan nan nan 2.790246309e+02 2.790246309e+02 nan nan 0.84 nan nan nan nan 2.567477507e+02 2.567477507e+02 nan nan 0.86 nan nan nan nan 2.364708639e+02 2.364708639e+02 nan nan 0.88 nan nan nan nan 2.179909499e+02 2.179909499e+02 nan nan 0.90 3.748265110e+02 3.748265110e+02 nan nan 2.011293145e+02 2.011293145e+02 nan nan 0.92 3.464236418e+02 3.464236418e+02 nan nan 1.857277997e+02 1.857277997e+02 nan nan 0.94 3.204577259e+02 3.204577259e+02 nan nan 1.716457794e+02 1.716457794e+02 nan nan 0.96 2.966895821e+02 2.966895821e+02 nan nan 1.587577607e+02 1.587577607e+02 nan nan 0.98 2.749067347e+02 2.749067347e+02 4.182420077e+02 4.182420077e+02 1.469514346e+02 1.469514346e+02 nan nan 1.00 2.549203117e+02 2.549203117e+02 3.879466142e+02 3.879466142e+02 1.361260672e+02 1.361260672e+02 4.327371710e+02 4.327371710e+02 1.02 2.365622136e+02 2.365622136e+02 3.600479790e+02 3.600479790e+02 1.261911556e+02 1.261911556e+02 4.027535776e+02 4.027535776e+02 1.04 2.196825690e+02 2.196825690e+02 3.343673812e+02 3.343673812e+02 1.170652830e+02 1.170652830e+02 3.749978352e+02 3.749978352e+02 1.06 2.041474789e+02 2.041474789e+02 3.107309678e+02 3.107309678e+02 1.086751323e+02 1.086751323e+02 3.490957173e+02 3.490957173e+02 1.08 1.898370413e+02 1.898370413e+02 2.889726764e+02 2.889726764e+02 1.009546271e+02 1.009546271e+02 3.249788259e+02 3.249788259e+02 1.10 1.766436280e+02 1.766436280e+02 2.689360135e+02 2.689360135e+02 9.384417529e+01 9.384417529e+01 3.025729797e+02 3.025729797e+02 1.12 1.644703929e+02 1.644703929e+02 2.504750054e+02 2.504750054e+02 8.728999819e+01 8.728999819e+01 2.817908188e+02 2.817908188e+02 1.14 1.532299853e+02 1.532299853e+02 2.334545597e+02 2.334545597e+02 8.124353429e+01 8.124353429e+01 2.625374886e+02 2.625374886e+02 1.16 1.428434389e+02 1.428434389e+02 2.177504083e+02 2.177504083e+02 7.566090481e+01 7.566090481e+01 2.447148504e+02 2.447148504e+02 1.18 1.332392172e+02 1.332392172e+02 2.032487728e+02 2.032487728e+02 7.050243604e+01 7.050243604e+01 2.282245534e+02 2.282245534e+02 1.20 1.243523897e+02 1.243523897e+02 1.898458476e+02 1.898458476e+02 6.573223087e+01 6.573223087e+01 2.129702248e+02 2.129702248e+02 1.22 1.161239205e+02 1.161239205e+02 1.774471735e+02 1.774471735e+02 6.131778233e+01 6.131778233e+01 1.988589803e+02 1.988589803e+02 1.24 1.085000529e+02 1.085000529e+02 1.659669572e+02 1.659669572e+02 5.722961367e+01 5.722961367e+01 1.858024207e+02 1.858024207e+02 1.26 1.014317739e+02 1.014317739e+02 1.553273719e+02 1.553273719e+02 5.344095477e+01 5.344095477e+01 1.737172377e+02 1.737172377e+02 1.28 9.487444535e+01 9.487444535e+01 1.454579968e+02 1.454579968e+02 4.992753117e+01 4.992753117e+01 1.625256573e+02 1.625256573e+02 1.30 8.889944887e+01 8.889944887e+01 1.364445590e+02 1.364445590e+02 4.674202355e+01 4.674202355e+01 1.523049471e+02 1.523049471e+02 1.32 8.400354745e+01 8.400354745e+01 1.289412697e+02 1.289412697e+02 4.422033260e+01 4.422033260e+01 1.437003244e+02 1.437003244e+02 1.34 7.999047392e+01 7.999047392e+01 1.226794512e+02 1.226794512e+02 4.223599196e+01 4.223599196e+01 1.364340045e+02 1.364340045e+02 1.36 7.661086949e+01 7.661086949e+01 1.173206330e+02 1.173206330e+02 4.062681251e+01 4.062681251e+01 1.301585967e+02 1.301585967e+02 1.38 7.367023436e+01 7.367023436e+01 1.126003380e+02 1.126003380e+02 3.926686725e+01 3.926686725e+01 1.246010976e+02 1.246010976e+02 1.40 7.101957132e+01 7.101957132e+01 1.083154711e+02 1.083154711e+02 3.806026972e+01 3.806026972e+01 1.195504145e+02 1.195504145e+02 1.42 6.854720144e+01 6.854720144e+01 1.043132832e+02 1.043132832e+02 3.693573312e+01 3.693573312e+01 1.148464081e+02 1.148464081e+02 1.44 6.617174012e+01 6.617174012e+01 1.004818994e+02 1.004818994e+02 3.584190276e+01 3.584190276e+01 1.103704587e+02 1.103704587e+02 1.46 6.383612447e+01 6.383612447e+01 9.674226329e+01 9.674226329e+01 3.474338938e+01 3.474338938e+01 1.060374168e+02 1.060374168e+02 1.48 6.150256089e+01 6.150256089e+01 9.304132352e+01 9.304132352e+01 3.361741603e+01 3.361741603e+01 1.017887751e+02 1.017887751e+02 1.50 5.914828796e+01 5.914828796e+01 8.934632090e+01 8.934632090e+01 3.245100823e+01 3.245100823e+01 9.758692464e+01 9.758692464e+01 1.52 5.676205402e+01 5.676205402e+01 8.564004080e+01 8.564004080e+01 3.123866076e+01 3.123866076e+01 9.341036748e+01 9.341036748e+01 1.54 5.434120960e+01 5.434120960e+01 8.191689589e+01 8.191689589e+01 2.998041388e+01 2.998041388e+01 8.924975315e+01 8.924975315e+01 1.56 5.188933408e+01 5.188933408e+01 7.817973069e+01 7.817973069e+01 2.868028565e+01 2.868028565e+01 8.510463403e+01 8.510463403e+01 1.58 4.941431844e+01 4.941431844e+01 7.443724179e+01 7.443724179e+01 2.734500784e+01 2.734500784e+01 8.098083491e+01 8.098083491e+01 1.60 4.692683440e+01 4.692683440e+01 7.070192006e+01 7.070192006e+01 2.598301917e+01 2.598301917e+01 7.688834666e+01 7.688834666e+01 1.62 4.443911978e+01 4.443911978e+01 6.698843547e+01 6.698843547e+01 2.460367664e+01 2.460367664e+01 7.283966572e+01 7.283966572e+01 1.64 4.196401301e+01 4.196401301e+01 6.331239051e+01 6.331239051e+01 2.321664862e+01 2.321664862e+01 6.884850519e+01 6.884850519e+01 1.66 3.951424649e+01 3.951424649e+01 5.968938062e+01 5.968938062e+01 2.183145907e+01 2.183145907e+01 6.492881639e+01 6.492881639e+01 1.68 3.710194201e+01 3.710194201e+01 5.613430656e+01 5.613430656e+01 2.045715603e+01 2.045715603e+01 6.109406512e+01 6.109406512e+01 1.70 3.473825837e+01 3.473825837e+01 5.266089212e+01 5.266089212e+01 1.910208107e+01 1.910208107e+01 5.735671236e+01 5.735671236e+01 1.72 3.243316157e+01 3.243316157e+01 4.928136728e+01 4.928136728e+01 1.777372019e+01 1.777372019e+01 5.372786736e+01 5.372786736e+01 1.74 3.019529176e+01 3.019529176e+01 4.600628207e+01 4.600628207e+01 1.647861907e+01 1.647861907e+01 5.021707874e+01 5.021707874e+01 1.76 2.803190638e+01 2.803190638e+01 4.284442330e+01 4.284442330e+01 1.522234877e+01 1.522234877e+01 4.683223170e+01 4.683223170e+01 1.78 2.594888119e+01 2.594888119e+01 3.980280960e+01 3.980280960e+01 1.400950992e+01 1.400950992e+01 4.357952659e+01 4.357952659e+01 1.80 2.395075445e+01 2.395075445e+01 3.688674464e+01 3.688674464e+01 1.284376534e+01 1.284376534e+01 4.046351821e+01 4.046351821e+01 1.82 2.204080244e+01 2.204080244e+01 3.409991299e+01 3.409991299e+01 1.172789348e+01 1.172789348e+01 3.748720009e+01 3.748720009e+01 1.84 2.022113601e+01 2.022113601e+01 3.144450431e+01 3.144450431e+01 1.066385558e+01 1.066385558e+01 3.465211915e+01 3.465211915e+01 1.86 1.849281036e+01 1.849281036e+01 2.892135570e+01 2.892135570e+01 9.652871592e+00 9.652871592e+00 3.195851032e+01 3.195851032e+01 1.88 1.685594198e+01 1.685594198e+01 2.653010379e+01 2.653010379e+01 8.695500600e+00 8.695500600e+00 2.940544240e+01 2.940544240e+01 1.90 1.530982731e+01 1.530982731e+01 2.426933945e+01 2.426933945e+01 7.791722310e+00 7.791722310e+00 2.699096798e+01 2.699096798e+01 1.92 1.385305992e+01 1.385305992e+01 2.213676062e+01 2.213676062e+01 6.941017343e+00 6.941017343e+00 2.471227236e+01 2.471227236e+01 1.94 1.248364313e+01 1.248364313e+01 2.012931927e+01 2.012931927e+01 6.142444386e+00 6.142444386e+00 2.256581769e+01 2.256581769e+01 1.96 1.119909601e+01 1.119909601e+01 1.824335956e+01 1.824335956e+01 5.394712799e+00 5.394712799e+00 2.054747909e+01 2.054747909e+01 1.98 9.996551711e+00 9.996551711e+00 1.647474174e+01 1.647474174e+01 4.696249984e+00 4.696249984e+00 1.865267134e+01 1.865267134e+01 2.00 8.872847158e+00 8.872847158e+00 1.481894907e+01 1.481894907e+01 4.045262835e+00 4.045262835e+00 1.687646443e+01 1.687646443e+01 2.02 7.824603595e+00 7.824603595e+00 1.327119041e+01 1.327119041e+01 3.439793048e+00 3.439793048e+00 1.521368767e+01 1.521368767e+01 2.04 6.848298179e+00 6.848298179e+00 1.182648953e+01 1.182648953e+01 2.877766314e+00 2.877766314e+00 1.365902208e+01 1.365902208e+01 2.06 5.940326570e+00 5.940326570e+00 1.047976624e+01 1.047976624e+01 2.357035431e+00 2.357035431e+00 1.220708112e+01 1.220708112e+01 2.08 5.097057002e+00 5.097057002e+00 9.225908921e+00 9.225908921e+00 1.875417634e+00 1.875417634e+00 1.085248032e+01 1.085248032e+01 2.10 4.314876276e+00 4.314876276e+00 8.059836261e+00 8.059836261e+00 1.430726469e+00 1.430726469e+00 9.589896392e+00 9.589896392e+00 2.12 3.590228256e+00 3.590228256e+00 6.976548969e+00 6.976548969e+00 1.020798576e+00 1.020798576e+00 8.414116400e+00 8.414116400e+00 2.14 2.919645519e+00 2.919645519e+00 5.971172258e+00 5.971172258e+00 6.435142204e-01 6.435142204e-01 7.320078037e+00 7.320078037e+00 2.16 2.299774755e+00 2.299774755e+00 5.038989966e+00 5.038989966e+00 2.968018866e-01 2.968018866e-01 6.302901623e+00 6.302901623e+00 2.18 1.727396642e+00 1.727396642e+00 4.175471234e+00 4.175471234e+00 -2.128119479e-02 -2.128119479e-02 5.357914779e+00 5.357914779e+00 2.20 1.199440767e+00 1.199440767e+00 3.376290552e+00 3.376290552e+00 -3.126373909e-01 -3.126373909e-01 4.480668726e+00 4.480668726e+00 2.22 7.129962266e-01 7.129962266e-01 2.637341991e+00 2.637341991e+00 -5.790641380e-01 -5.790641380e-01 3.666946516e+00 3.666946516e+00 2.24 2.653185125e-01 2.653185125e-01 1.954748451e+00 1.954748451e+00 -8.222536829e-01 -8.222536829e-01 2.912769706e+00 2.912769706e+00 2.26 -1.461668559e-01 -1.461668559e-01 1.324866532e+00 1.324866532e+00 -1.043793859e+00 -1.043793859e+00 2.214398241e+00 2.214398241e+00 2.28 -5.238634031e-01 -5.238634031e-01 7.442877792e-01 7.442877792e-01 -1.245166826e+00 -1.245166826e+00 1.568328158e+00 1.568328158e+00 2.30 -8.700050494e-01 -8.700050494e-01 2.098368475e-01 2.098368475e-01 -1.427749376e+00 -1.427749376e+00 9.712896894e-01 9.712896894e-01 2.32 -1.186662411e+00 -1.186662411e+00 -2.814369396e-01 -2.814369396e-01 -1.592816578e+00 -1.592816578e+00 4.202389499e-01 4.202389499e-01 2.34 -1.475768478e+00 -1.475768478e+00 -7.322939008e-01 -7.322939008e-01 -1.741558377e+00 -1.741558377e+00 -8.767623997e-02 -8.767623997e-02 2.36 -1.739139444e+00 -1.739139444e+00 -1.145331852e+00 -1.145331852e+00 -1.875093008e+00 -1.875093008e+00 -5.551441037e-01 -5.551441037e-01 2.38 -1.978482152e+00 -1.978482152e+00 -1.522996140e+00 -1.522996140e+00 -1.994471504e+00 -1.994471504e+00 -9.846988446e-01 -9.846988446e-01 2.40 -2.195400394e+00 -2.195400394e+00 -1.867588154e+00 -1.867588154e+00 -2.100681486e+00 -2.100681486e+00 -1.378729077e+00 -1.378729077e+00 2.42 -2.391400877e+00 -2.391400877e+00 -2.181273410e+00 -2.181273410e+00 -2.194650753e+00 -2.194650753e+00 -1.739485838e+00 -1.739485838e+00 2.44 -2.567898846e+00 -2.567898846e+00 -2.466089181e+00 -2.466089181e+00 -2.277250671e+00 -2.277250671e+00 -2.069090159e+00 -2.069090159e+00 2.46 -2.726223376e+00 -2.726223376e+00 -2.723951702e+00 -2.723951702e+00 -2.349299369e+00 -2.349299369e+00 -2.369540225e+00 -2.369540225e+00 2.48 -2.867622392e+00 -2.867622392e+00 -2.956663009e+00 -2.956663009e+00 -2.411564772e+00 -2.411564772e+00 -2.642718170e+00 -2.642718170e+00 2.50 -2.993267383e+00 -2.993267383e+00 -3.165917386e+00 -3.165917386e+00 -2.464767462e+00 -2.464767462e+00 -2.890396491e+00 -2.890396491e+00 2.52 -3.104257853e+00 -3.104257853e+00 -3.353307456e+00 -3.353307456e+00 -2.509583372e+00 -2.509583372e+00 -3.114244125e+00 -3.114244125e+00 2.54 -3.201625532e+00 -3.201625532e+00 -3.520329965e+00 -3.520329965e+00 -2.546646348e+00 -2.546646348e+00 -3.315832203e+00 -3.315832203e+00 2.56 -3.286338334e+00 -3.286338334e+00 -3.668391216e+00 -3.668391216e+00 -2.576550557e+00 -2.576550557e+00 -3.496639490e+00 -3.496639490e+00 2.58 -3.359304096e+00 -3.359304096e+00 -3.798812230e+00 -3.798812230e+00 -2.599854778e+00 -2.599854778e+00 -3.658057525e+00 -3.658057525e+00 2.60 -3.421374108e+00 -3.421374108e+00 -3.912833616e+00 -3.912833616e+00 -2.617433986e+00 -2.617433986e+00 -3.801395509e+00 -3.801395509e+00 2.62 -3.473346433e+00 -3.473346433e+00 -4.011620167e+00 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-1.465090780e+00 -8.015574481e-01 -8.015574481e-01 -1.658241812e+00 -1.658241812e+00 4.04 -1.179889774e+00 -1.179889774e+00 -1.429452459e+00 -1.429452459e+00 -7.840252084e-01 -7.840252084e-01 -1.619195914e+00 -1.619195914e+00 4.06 -1.151858806e+00 -1.151858806e+00 -1.394576424e+00 -1.394576424e+00 -7.668700796e-01 -7.668700796e-01 -1.580936774e+00 -1.580936774e+00 4.08 -1.124422157e+00 -1.124422157e+00 -1.360452465e+00 -1.360452465e+00 -7.500857445e-01 -7.500857445e-01 -1.543455980e+00 -1.543455980e+00 4.10 -1.097570769e+00 -1.097570769e+00 -1.327070074e+00 -1.327070074e+00 -7.336658693e-01 -7.336658693e-01 -1.506744683e+00 -1.506744683e+00 4.12 -1.071295456e+00 -1.071295456e+00 -1.294418490e+00 -1.294418490e+00 -7.176041089e-01 -7.176041089e-01 -1.470793643e+00 -1.470793643e+00 4.14 -1.045586934e+00 -1.045586934e+00 -1.262486734e+00 -1.262486734e+00 -7.018941118e-01 -7.018941118e-01 -1.435593276e+00 -1.435593276e+00 4.16 -1.020435841e+00 -1.020435841e+00 -1.231263642e+00 -1.231263642e+00 -6.865295249e-01 -6.865295249e-01 -1.401133692e+00 -1.401133692e+00 4.18 -9.958327575e-01 -9.958327575e-01 -1.200737903e+00 -1.200737903e+00 -6.715039990e-01 -6.715039990e-01 -1.367404739e+00 -1.367404739e+00 4.20 -9.717682261e-01 -9.717682261e-01 -1.170898085e+00 -1.170898085e+00 -6.568111937e-01 -6.568111937e-01 -1.334396034e+00 -1.334396034e+00 4.22 -9.482327686e-01 -9.482327686e-01 -1.141732663e+00 -1.141732663e+00 -6.424447825e-01 -6.424447825e-01 -1.302097001e+00 -1.302097001e+00 4.24 -9.252169021e-01 -9.252169021e-01 -1.113230047e+00 -1.113230047e+00 -6.283984581e-01 -6.283984581e-01 -1.270496899e+00 -1.270496899e+00 4.26 -9.027111541e-01 -9.027111541e-01 -1.085283511e+00 -1.085283511e+00 -6.146659380e-01 -6.146659380e-01 -1.239584853e+00 -1.239584853e+00 4.28 -8.807060758e-01 -8.807060758e-01 -1.055903813e+00 -1.055903813e+00 -6.012409692e-01 -6.012409692e-01 -1.209349878e+00 -1.209349878e+00 4.30 -8.591922545e-01 -8.591922545e-01 -1.018347121e+00 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