# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Cr-Mn # implementation = 2025--Sharifi-H--Cu-Cr-Mn--LAMMPS--ipr1 # composition = Cu3Mn # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 9.420402767e+02 nan nan 0.92 8.415588083e+02 nan nan 0.94 7.480674017e+02 nan nan 0.96 6.624868897e+02 nan nan 0.98 5.851483756e+02 8.962227418e+02 nan 1.00 5.159598406e+02 8.158373893e+02 nan 1.02 4.545468430e+02 7.396360269e+02 8.761106466e+02 1.04 4.003632783e+02 6.686021382e+02 7.960782836e+02 1.06 3.527237365e+02 6.030811757e+02 7.223027649e+02 1.08 3.104247251e+02 5.417611941e+02 6.526383984e+02 1.10 2.728903072e+02 4.847384135e+02 5.876132520e+02 1.12 2.397211441e+02 4.323362392e+02 5.277474703e+02 1.14 2.105029559e+02 3.846213080e+02 4.727606072e+02 1.16 1.848277380e+02 3.414881811e+02 4.224628362e+02 1.18 1.623068597e+02 3.027212797e+02 3.766792994e+02 1.20 1.425785524e+02 2.680395359e+02 3.352145546e+02 1.22 1.253115675e+02 2.371279730e+02 2.978417925e+02 1.24 1.102062870e+02 2.096595416e+02 2.643050222e+02 1.26 9.699421471e+01 1.853098197e+02 2.343271354e+02 1.28 8.543643513e+01 1.637665289e+02 2.076197030e+02 1.30 7.532149032e+01 1.447353262e+02 1.838923012e+02 1.32 6.646308750e+01 1.279430049e+02 1.628603323e+02 1.34 5.869774925e+01 1.131389384e+02 1.442510028e+02 1.36 5.188250168e+01 1.000952594e+02 1.278074937e+02 1.38 4.589266295e+01 8.860624117e+01 1.132915414e+02 1.40 4.061977208e+01 7.848724050e+01 1.004847303e+02 1.42 3.596968467e+01 6.957335685e+01 8.918879842e+01 1.44 3.186083793e+01 6.171793606e+01 7.922522034e+01 1.46 2.822267103e+01 5.479102033e+01 7.043430633e+01 1.48 2.499423544e+01 4.867780551e+01 6.267397702e+01 1.50 2.212296004e+01 4.327714953e+01 5.581831326e+01 1.52 1.956354822e+01 3.850016166e+01 4.975609662e+01 1.54 1.727699061e+01 3.426887686e+01 4.438939616e+01 1.56 1.522970720e+01 3.051504185e+01 3.963217097e+01 1.58 1.339281304e+01 2.717901912e+01 3.540892986e+01 1.60 1.174151689e+01 2.420877768e+01 3.165354063e+01 1.62 1.025448236e+01 2.155898426e+01 2.830815750e+01 1.64 8.913327132e+00 1.919018842e+01 2.532225101e+01 1.66 7.702232427e+00 1.706809400e+01 2.265173411e+01 1.68 6.607543305e+00 1.516291223e+01 2.025818062e+01 1.70 5.617442578e+00 1.344878763e+01 1.810812730e+01 1.72 4.721582798e+00 1.190329094e+01 1.617245346e+01 1.74 3.910781897e+00 1.050697324e+01 1.442583183e+01 1.76 3.176828308e+00 9.242977063e+00 1.284624561e+01 1.78 2.512343655e+00 8.096723995e+00 1.141458803e+01 1.80 1.910699675e+00 7.055584855e+00 1.011426365e+01 1.82 1.365944558e+00 6.108554151e+00 8.930836710e+00 1.84 8.727365558e-01 5.246009946e+00 7.851762192e+00 1.86 4.262821782e-01 4.459526735e+00 6.866132993e+00 1.88 2.227910552e-02 3.741701334e+00 5.964446383e+00 1.90 -3.431344042e-01 3.086020891e+00 5.138416628e+00 1.92 -6.734252430e-01 2.486748755e+00 4.380812811e+00 1.94 -9.717067065e-01 1.938823436e+00 3.685315966e+00 1.96 -1.240775615e+00 1.437752632e+00 3.046373139e+00 1.98 -1.483145711e+00 9.795251919e-01 2.459075837e+00 2.00 -1.701077627e+00 5.605567739e-01 1.919081734e+00 2.02 -1.896605755e+00 1.776435769e-01 1.422548135e+00 2.04 -2.071562343e+00 -1.720791134e-01 9.660728987e-01 2.06 -2.227599056e+00 -4.911740451e-01 5.466420581e-01 2.08 -2.366208136e+00 -7.819401110e-01 1.615760472e-01 2.10 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-2.994548548e+00 2.46 -2.989921205e+00 -2.990668445e+00 -3.040645104e+00 2.48 -2.962220081e+00 -3.005237701e+00 -3.078717795e+00 2.50 -2.931555661e+00 -3.014245522e+00 -3.109299009e+00 2.52 -2.898251086e+00 -3.018098138e+00 -3.132895638e+00 2.54 -2.862548770e+00 -3.017179768e+00 -3.149990070e+00 2.56 -2.824695002e+00 -3.011853534e+00 -3.161041133e+00 2.58 -2.784919820e+00 -3.002467341e+00 -3.166488855e+00 2.60 -2.743441555e+00 -2.989376259e+00 -3.166764705e+00 2.62 -2.700465424e+00 -2.972864593e+00 -3.162279101e+00 2.64 -2.656315633e+00 -2.953222201e+00 -3.153418654e+00 2.66 -2.612339675e+00 -2.930743596e+00 -3.140547213e+00 2.68 -2.567069564e+00 -2.905688397e+00 -3.124006812e+00 2.70 -2.519815276e+00 -2.878298896e+00 -3.104118520e+00 2.72 -2.471926234e+00 -2.848800745e+00 -3.081183248e+00 2.74 -2.423544149e+00 -2.817403612e+00 -3.055482533e+00 2.76 -2.374801326e+00 -2.784301842e+00 -3.027279336e+00 2.78 -2.325820816e+00 -2.749675198e+00 -2.996818912e+00 2.80 -2.276716656e+00 -2.713689684e+00 -2.964329756e+00 2.82 -2.227594182e+00 -2.676498503e+00 -2.930024646e+00 2.84 -2.178542815e+00 -2.638243107e+00 -2.894103782e+00 2.86 -2.129248614e+00 -2.599054334e+00 -2.856863100e+00 2.88 -2.078958248e+00 -2.559053550e+00 -2.818729648e+00 2.90 -2.030470704e+00 -2.518353754e+00 -2.779096828e+00 2.92 -1.982740366e+00 -2.477060572e+00 -2.738409123e+00 2.94 -1.935451045e+00 -2.435273093e+00 -2.696917746e+00 2.96 -1.888660012e+00 -2.393084538e+00 -2.654756708e+00 2.98 -1.842419124e+00 -2.350582739e+00 -2.612052244e+00 3.00 -1.796775190e+00 -2.307850467e+00 -2.568923246e+00 3.02 -1.751770307e+00 -2.265001198e+00 -2.525481580e+00 3.04 -1.707442180e+00 -2.222573711e+00 -2.481832331e+00 3.06 -1.663824430e+00 -2.180866930e+00 -2.438073987e+00 3.08 -1.620946872e+00 -2.138005663e+00 -2.394298627e+00 3.10 -1.578835786e+00 -2.095224792e+00 -2.350592099e+00 3.12 -1.537514173e+00 -2.052604838e+00 -2.307034222e+00 3.14 -1.497001987e+00 -2.010196984e+00 -2.263699011e+00 3.16 -1.457316361e+00 -1.968048293e+00 -2.220654910e+00 3.18 -1.418471817e+00 -1.926201897e+00 -2.177965047e+00 3.20 -1.380480463e+00 -1.884697206e+00 -2.135687480e+00 3.22 -1.343352172e+00 -1.843570116e+00 -2.093875446e+00 3.24 -1.307094759e+00 -1.802853215e+00 -2.052577591e+00 3.26 -1.271714139e+00 -1.762575982e+00 -2.011838196e+00 3.28 -1.237214476e+00 -1.722764983e+00 -1.971697372e+00 3.30 -1.203598318e+00 -1.683444049e+00 -1.932191254e+00 3.32 -1.170866731e+00 -1.644634450e+00 -1.893352157e+00 3.34 -1.139019408e+00 -1.606355059e+00 -1.855208733e+00 3.36 -1.108054782e+00 -1.568622509e+00 -1.817786095e+00 3.38 -1.077970120e+00 -1.531451336e+00 -1.781105930e+00 3.40 -1.048761608e+00 -1.494854117e+00 -1.745186587e+00 3.42 -1.020424432e+00 -1.458841605e+00 -1.710043158e+00 3.44 -9.929528422e-01 -1.423422848e+00 -1.675687529e+00 3.46 -9.663402079e-01 -1.388605310e+00 -1.642128420e+00 3.48 -9.405790656e-01 -1.354394975e+00 -1.609398376e+00 3.50 -9.156611520e-01 -1.320796459e+00 -1.578218052e+00 3.52 -8.915774277e-01 -1.287813100e+00 -1.550527527e+00 3.54 -8.683180882e-01 -1.255447057e+00 -1.523277079e+00 3.56 -8.458725626e-01 -1.223699393e+00 -1.494029137e+00 3.58 -8.242294988e-01 -1.192570160e+00 -1.465532441e+00 3.60 -8.033767351e-01 -1.162058475e+00 -1.437772021e+00 3.62 -7.833012566e-01 -1.132162594e+00 -1.410729579e+00 3.64 -7.639891370e-01 -1.102879978e+00 -1.384383507e+00 3.66 -7.454254640e-01 -1.074207363e+00 -1.358708941e+00 3.68 -7.275942493e-01 -1.046140815e+00 -1.333677844e+00 3.70 -7.104783225e-01 -1.018675791e+00 -1.309259146e+00 3.72 -6.940592093e-01 -9.918071908e-01 -1.285418943e+00 3.74 -6.783169965e-01 -9.655294096e-01 -1.262120755e+00 3.76 -6.632301856e-01 -9.398363827e-01 -1.239325876e+00 3.78 -6.487755375e-01 -9.147216314e-01 -1.216993799e+00 3.80 -6.349279161e-01 -8.901783046e-01 -1.195082739e+00 3.82 -6.216601346e-01 -8.661992177e-01 -1.173550238e+00 3.84 -6.089428167e-01 -8.427768888e-01 -1.152353863e+00 3.86 -5.967442826e-01 -8.199035734e-01 -1.131451975e+00 3.88 -5.850304744e-01 -7.975712959e-01 -1.110804549e+00 3.90 -5.737649373e-01 -7.757718800e-01 -1.090374037e+00 3.92 -5.629088761e-01 -7.544969757e-01 -1.070126208e+00 3.94 -5.524213060e-01 -7.337380861e-01 -1.050030963e+00 3.96 -5.422593173e-01 -7.134865913e-01 -1.030063051e+00 3.98 -5.323784727e-01 -6.937337708e-01 -1.010202659e+00 4.00 -5.227333497e-01 -6.744708246e-01 -9.904358246e-01 4.02 -5.131603108e-01 -6.556888926e-01 -9.707546426e-01 4.04 -5.016213412e-01 -6.373790728e-01 -9.511572390e-01 4.06 -4.747410719e-01 -6.195324376e-01 -9.316475052e-01 4.08 -4.039337783e-01 -6.021400500e-01 -9.122346014e-01 4.10 -3.908745203e-01 -5.851929769e-01 -8.929322546e-01 4.12 -3.801874795e-01 -5.686823033e-01 -8.737578937e-01 4.14 -3.697713584e-01 -5.525991437e-01 -8.547316751e-01 4.16 -3.596239700e-01 -5.369346536e-01 -8.358754593e-01 4.18 -3.497417035e-01 -5.216800396e-01 -8.172118002e-01 4.20 -3.401199764e-01 -5.068265691e-01 -7.987630039e-01 4.22 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-1.691494528e-01 -3.267237635e-01 4.94 -5.063918246e-02 -1.585349946e-01 -3.082381342e-01 4.96 -4.127865421e-02 -1.302182869e-01 -2.574798902e-01 4.98 -2.159887848e-02 -6.949973642e-02 -1.427758167e-01 5.00 -1.909694538e-23 -4.314146125e-23 -5.556811206e-23 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 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