# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Fe-Mn # implementation = 2025--Sharifi-H--Cr-Fe-Mn--LAMMPS--ipr1 # composition = CrFeMn2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 5.369175044e+02 5.369175044e+02 1.00 4.903219520e+02 4.903219520e+02 1.02 4.464477162e+02 4.464477162e+02 1.04 4.069277903e+02 4.069277903e+02 1.06 3.718971885e+02 3.718971885e+02 1.08 3.407205449e+02 3.407205449e+02 1.10 3.128455059e+02 3.128455059e+02 1.12 2.877980153e+02 2.877980153e+02 1.14 2.651760040e+02 2.651760040e+02 1.16 2.446416162e+02 2.446416162e+02 1.18 2.259129528e+02 2.259129528e+02 1.20 2.087560285e+02 2.087560285e+02 1.22 1.929772851e+02 1.929772851e+02 1.24 1.784168412e+02 1.784168412e+02 1.26 1.649425481e+02 1.649425481e+02 1.28 1.524448646e+02 1.524448646e+02 1.30 1.408325168e+02 1.408325168e+02 1.32 1.300287857e+02 1.300287857e+02 1.34 1.200278524e+02 1.200278524e+02 1.36 1.108219733e+02 1.108219733e+02 1.38 1.022714776e+02 1.022714776e+02 1.40 9.428578029e+01 9.428578029e+01 1.42 8.680806091e+01 8.680806091e+01 1.44 7.980162164e+01 7.980162164e+01 1.46 7.324106992e+01 7.324106992e+01 1.48 6.710680077e+01 6.710680077e+01 1.50 6.138169626e+01 6.138169626e+01 1.52 5.604928159e+01 5.604928159e+01 1.54 5.109281144e+01 5.109281144e+01 1.56 4.649491691e+01 4.649491691e+01 1.58 4.223759739e+01 4.223759739e+01 1.60 3.830238987e+01 3.830238987e+01 1.62 3.467060522e+01 3.467060522e+01 1.64 3.132357963e+01 3.132357963e+01 1.66 2.824289749e+01 2.824289749e+01 1.68 2.541053337e+01 2.541053337e+01 1.70 2.280906441e+01 2.280906441e+01 1.72 2.042181914e+01 2.042181914e+01 1.74 1.823295563e+01 1.823295563e+01 1.76 1.622750884e+01 1.622750884e+01 1.78 1.439142621e+01 1.439142621e+01 1.80 1.271156790e+01 1.271156790e+01 1.82 1.117567364e+01 1.117567364e+01 1.84 9.772334001e+00 9.772334001e+00 1.86 8.490959583e+00 8.490959583e+00 1.88 7.321744743e+00 7.321744743e+00 1.90 6.255624942e+00 6.255624942e+00 1.92 5.284223826e+00 5.284223826e+00 1.94 4.399791413e+00 4.399791413e+00 1.96 3.595160888e+00 3.595160888e+00 1.98 2.863716461e+00 2.863716461e+00 2.00 2.199360971e+00 2.199360971e+00 2.02 1.596483506e+00 1.596483506e+00 2.04 1.049927450e+00 1.049927450e+00 2.06 5.549590474e-01 5.549590474e-01 2.08 1.072350747e-01 1.072350747e-01 2.10 -2.972290903e-01 -2.972290903e-01 2.12 -6.620888967e-01 -6.620888967e-01 2.14 -9.906976455e-01 -9.906976455e-01 2.16 -1.286131910e+00 -1.286131910e+00 2.18 -1.551215650e+00 -1.551215650e+00 2.20 -1.788538850e+00 -1.788538850e+00 2.22 -2.000476257e+00 -2.000476257e+00 2.24 -2.189205184e+00 -2.189205184e+00 2.26 -2.356721838e+00 -2.356721838e+00 2.28 -2.504856289e+00 -2.504856289e+00 2.30 -2.635286203e+00 -2.635286203e+00 2.32 -2.749549444e+00 -2.749549444e+00 2.34 -2.849055624e+00 -2.849055624e+00 2.36 -2.935096707e+00 -2.935096707e+00 2.38 -3.008856726e+00 -3.008856726e+00 2.40 -3.071420712e+00 -3.071420712e+00 2.42 -3.123782868e+00 -3.123782868e+00 2.44 -3.166854084e+00 -3.166854084e+00 2.46 -3.201468818e+00 -3.201468818e+00 2.48 -3.228391416e+00 -3.228391416e+00 2.50 -3.248321899e+00 -3.248321899e+00 2.52 -3.261901272e+00 -3.261901272e+00 2.54 -3.269716382e+00 -3.269716382e+00 2.56 -3.272296828e+00 -3.272296828e+00 2.58 -3.270087120e+00 -3.270087120e+00 2.60 -3.263484879e+00 -3.263484879e+00 2.62 -3.252859356e+00 -3.252859356e+00 2.64 -3.238553290e+00 -3.238553290e+00 2.66 -3.220884588e+00 -3.220884588e+00 2.68 -3.200147859e+00 -3.200147859e+00 2.70 -3.176615803e+00 -3.176615803e+00 2.72 -3.150540508e+00 -3.150540508e+00 2.74 -3.122154638e+00 -3.122154638e+00 2.76 -3.091672580e+00 -3.091672580e+00 2.78 -3.059291529e+00 -3.059291529e+00 2.80 -3.025192569e+00 -3.025192569e+00 2.82 -2.989541731e+00 -2.989541731e+00 2.84 -2.952491045e+00 -2.952491045e+00 2.86 -2.914179568e+00 -2.914179568e+00 2.88 -2.874734367e+00 -2.874734367e+00 2.90 -2.834271455e+00 -2.834271455e+00 2.92 -2.792896626e+00 -2.792896626e+00 2.94 -2.750706211e+00 -2.750706211e+00 2.96 -2.707787730e+00 -2.707787730e+00 2.98 -2.664220448e+00 -2.664220448e+00 3.00 -2.620075862e+00 -2.620075862e+00 3.02 -2.575417944e+00 -2.575417944e+00 3.04 -2.530301687e+00 -2.530301687e+00 3.06 -2.484777209e+00 -2.484777209e+00 3.08 -2.438898048e+00 -2.438898048e+00 3.10 -2.392697466e+00 -2.392697466e+00 3.12 -2.346209418e+00 -2.346209418e+00 3.14 -2.299463686e+00 -2.299463686e+00 3.16 -2.252486572e+00 -2.252486572e+00 3.18 -2.205301854e+00 -2.205301854e+00 3.20 -2.157931897e+00 -2.157931897e+00 3.22 -2.110398917e+00 -2.110398917e+00 3.24 -2.062726397e+00 -2.062726397e+00 3.26 -2.014940646e+00 -2.014940646e+00 3.28 -1.967072456e+00 -1.967072456e+00 3.30 -1.919158800e+00 -1.919158800e+00 3.32 -1.871244485e+00 -1.871244485e+00 3.34 -1.823383642e+00 -1.823383642e+00 3.36 -1.775640914e+00 -1.775640914e+00 3.38 -1.728092184e+00 -1.728092184e+00 3.40 -1.680824687e+00 -1.680824687e+00 3.42 -1.633936355e+00 -1.633936355e+00 3.44 -1.587534315e+00 -1.587534315e+00 3.46 -1.541732492e+00 -1.541732492e+00 3.48 -1.496648389e+00 -1.496648389e+00 3.50 -1.452399191e+00 -1.452399191e+00 3.52 -1.409097445e+00 -1.409097445e+00 3.54 -1.366846645e+00 -1.366846645e+00 3.56 -1.325737077e+00 -1.325737077e+00 3.58 -1.285842276e+00 -1.285842276e+00 3.60 -1.247216404e+00 -1.247216404e+00 3.62 -1.209892751e+00 -1.209892751e+00 3.64 -1.173883448e+00 -1.173883448e+00 3.66 -1.139180370e+00 -1.139180370e+00 3.68 -1.105757063e+00 -1.105757063e+00 3.70 -1.073571495e+00 -1.073571495e+00 3.72 -1.042569329e+00 -1.042569329e+00 3.74 -1.012687438e+00 -1.012687438e+00 3.76 -9.838573998e-01 -9.838573998e-01 3.78 -9.560087168e-01 -9.560087168e-01 3.80 -9.290716232e-01 -9.290716232e-01 3.82 -9.029793483e-01 -9.029793483e-01 3.84 -8.776698015e-01 -8.776698015e-01 3.86 -8.530866822e-01 -8.530866822e-01 3.88 -8.291800620e-01 -8.291800620e-01 3.90 -8.059065163e-01 -8.059065163e-01 3.92 -7.832288976e-01 -7.832288976e-01 3.94 -7.611158478e-01 -7.611158478e-01 3.96 -7.395411443e-01 -7.395411443e-01 3.98 -7.184829622e-01 -7.184829622e-01 4.00 -6.979231213e-01 -6.979231213e-01 4.02 -6.778463698e-01 -6.778463698e-01 4.04 -6.582397384e-01 -6.582397384e-01 4.06 -6.390919863e-01 -6.390919863e-01 4.08 -6.203931432e-01 -6.203931432e-01 4.10 -6.021341478e-01 -6.021341478e-01 4.12 -5.843065711e-01 -5.843065711e-01 4.14 -5.669024136e-01 -5.669024136e-01 4.16 -5.499139626e-01 -5.499139626e-01 4.18 -5.333336944e-01 -5.333336944e-01 4.20 -5.171542118e-01 -5.171542118e-01 4.22 -5.013682058e-01 -5.013682058e-01 4.24 -4.859684336e-01 -4.859684336e-01 4.26 -4.705833080e-01 -4.705833080e-01 4.28 -4.478573036e-01 -4.478573036e-01 4.30 -3.971616983e-01 -3.971616983e-01 4.32 -3.065687384e-01 -3.065687384e-01 4.34 -2.677988242e-01 -2.677988242e-01 4.36 -2.582303814e-01 -2.582303814e-01 4.38 -2.489200682e-01 -2.489200682e-01 4.40 -2.398622680e-01 -2.398622680e-01 4.42 -2.310514417e-01 -2.310514417e-01 4.44 -2.224821290e-01 -2.224821290e-01 4.46 -2.141489496e-01 -2.141489496e-01 4.48 -2.060466043e-01 -2.060466043e-01 4.50 -1.981698754e-01 -1.981698754e-01 4.52 -1.905136272e-01 -1.905136272e-01 4.54 -1.830728070e-01 -1.830728070e-01 4.56 -1.758424449e-01 -1.758424449e-01 4.58 -1.688176543e-01 -1.688176543e-01 4.60 -1.619936318e-01 -1.619936318e-01 4.62 -1.553656570e-01 -1.553656570e-01 4.64 -1.489290930e-01 -1.489290930e-01 4.66 -1.426793854e-01 -1.426793854e-01 4.68 -1.366120625e-01 -1.366120625e-01 4.70 -1.307227348e-01 -1.307227348e-01 4.72 -1.250070944e-01 -1.250070944e-01 4.74 -1.194609146e-01 -1.194609146e-01 4.76 -1.140800495e-01 -1.140800495e-01 4.78 -1.088604331e-01 -1.088604331e-01 4.80 -1.037980785e-01 -1.037980785e-01 4.82 -9.888907775e-02 -9.888907775e-02 4.84 -9.412960043e-02 -9.412960043e-02 4.86 -8.951589324e-02 -8.951589324e-02 4.88 -8.504427907e-02 -8.504427907e-02 4.90 -8.071115604e-02 -8.071115604e-02 4.92 -7.626868405e-02 -7.626868405e-02 4.94 -6.878936532e-02 -6.878936532e-02 4.96 -5.192036072e-02 -5.192036072e-02 4.98 -2.258168637e-02 -2.258168637e-02 5.00 -6.150325303e-23 -6.451577593e-23 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00