# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Mn # implementation = 2025--Sharifi-H--Cr-Ti-Mn--LAMMPS--ipr1 # composition = Cr2MnTi # 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 4.185983777e+02 4.185983777e+02 1.00 3.884126336e+02 3.884126336e+02 1.02 3.606355371e+02 3.606355371e+02 1.04 3.374550505e+02 3.374550505e+02 1.06 3.183312083e+02 3.183312083e+02 1.08 3.020040500e+02 3.020040500e+02 1.10 2.875480138e+02 2.875480138e+02 1.12 2.742992209e+02 2.742992209e+02 1.14 2.617963688e+02 2.617963688e+02 1.16 2.497325698e+02 2.497325698e+02 1.18 2.379165874e+02 2.379165874e+02 1.20 2.262419414e+02 2.262419414e+02 1.22 2.146625717e+02 2.146625717e+02 1.24 2.031739234e+02 2.031739234e+02 1.26 1.917984453e+02 1.917984453e+02 1.28 1.805746852e+02 1.805746852e+02 1.30 1.695492405e+02 1.695492405e+02 1.32 1.587709713e+02 1.587709713e+02 1.34 1.482869933e+02 1.482869933e+02 1.36 1.381400457e+02 1.381400457e+02 1.38 1.283668869e+02 1.283668869e+02 1.40 1.189974683e+02 1.189974683e+02 1.42 1.100546822e+02 1.100546822e+02 1.44 1.015545206e+02 1.015545206e+02 1.46 9.350647863e+01 9.350647863e+01 1.48 8.591413705e+01 8.591413705e+01 1.50 7.877584755e+01 7.877584755e+01 1.52 7.208545774e+01 7.208545774e+01 1.54 6.583303613e+01 6.583303613e+01 1.56 6.000555818e+01 6.000555818e+01 1.58 5.458756154e+01 5.458756154e+01 1.60 4.956174770e+01 4.956174770e+01 1.62 4.490950854e+01 4.490950854e+01 1.64 4.061138361e+01 4.061138361e+01 1.66 3.664744739e+01 3.664744739e+01 1.68 3.299765661e+01 3.299765661e+01 1.70 2.964213050e+01 2.964213050e+01 1.72 2.656137343e+01 2.656137343e+01 1.74 2.373644898e+01 2.373644898e+01 1.76 2.114911757e+01 2.114911757e+01 1.78 1.878194805e+01 1.878194805e+01 1.80 1.661837977e+01 1.661837977e+01 1.82 1.464274423e+01 1.464274423e+01 1.84 1.284028270e+01 1.284028270e+01 1.86 1.119715339e+01 1.119715339e+01 1.88 9.700425121e+00 9.700425121e+00 1.90 8.338067278e+00 8.338067278e+00 1.92 7.098921959e+00 7.098921959e+00 1.94 5.972660321e+00 5.972660321e+00 1.96 4.949744873e+00 4.949744873e+00 1.98 4.021389098e+00 4.021389098e+00 2.00 3.179515212e+00 3.179515212e+00 2.02 2.416711138e+00 2.416711138e+00 2.04 1.726186794e+00 1.726186794e+00 2.06 1.101723420e+00 1.101723420e+00 2.08 5.376303413e-01 5.376303413e-01 2.10 2.876363616e-02 2.876363616e-02 2.12 -4.295662422e-01 -4.295662422e-01 2.14 -8.416664934e-01 -8.416664934e-01 2.16 -1.211491053e+00 -1.211491053e+00 2.18 -1.542674813e+00 -1.542674813e+00 2.20 -1.838566777e+00 -1.838566777e+00 2.22 -2.102243072e+00 -2.102243072e+00 2.24 -2.336525306e+00 -2.336525306e+00 2.26 -2.544000835e+00 -2.544000835e+00 2.28 -2.727041441e+00 -2.727041441e+00 2.30 -2.887820558e+00 -2.887820558e+00 2.32 -3.028329172e+00 -3.028329172e+00 2.34 -3.150390469e+00 -3.150390469e+00 2.36 -3.255673333e+00 -3.255673333e+00 2.38 -3.345704810e+00 -3.345704810e+00 2.40 -3.421881561e+00 -3.421881561e+00 2.42 -3.485480436e+00 -3.485480436e+00 2.44 -3.537668198e+00 -3.537668198e+00 2.46 -3.579510474e+00 -3.579510474e+00 2.48 -3.611979989e+00 -3.611979989e+00 2.50 -3.635964139e+00 -3.635964139e+00 2.52 -3.652271942e+00 -3.652271942e+00 2.54 -3.661638413e+00 -3.661638413e+00 2.56 -3.664702916e+00 -3.664702916e+00 2.58 -3.661995230e+00 -3.661995230e+00 2.60 -3.653990551e+00 -3.653990551e+00 2.62 -3.641128582e+00 -3.641128582e+00 2.64 -3.623815693e+00 -3.623815693e+00 2.66 -3.602426900e+00 -3.602426900e+00 2.68 -3.577307670e+00 -3.577307670e+00 2.70 -3.548775606e+00 -3.548775606e+00 2.72 -3.517121988e+00 -3.517121988e+00 2.74 -3.482613232e+00 -3.482613232e+00 2.76 -3.445492244e+00 -3.445492244e+00 2.78 -3.405979723e+00 -3.405979723e+00 2.80 -3.364275409e+00 -3.364275409e+00 2.82 -3.320559301e+00 -3.320559301e+00 2.84 -3.274992872e+00 -3.274992872e+00 2.86 -3.227720284e+00 -3.227720284e+00 2.88 -3.178869639e+00 -3.178869639e+00 2.90 -3.128554275e+00 -3.128554275e+00 2.92 -3.076874154e+00 -3.076874154e+00 2.94 -3.023917368e+00 -3.023917368e+00 2.96 -2.969761820e+00 -2.969761820e+00 2.98 -2.914477123e+00 -2.914477123e+00 3.00 -2.858126777e+00 -2.858126777e+00 3.02 -2.800751533e+00 -2.800751533e+00 3.04 -2.742160816e+00 -2.742160816e+00 3.06 -2.682288350e+00 -2.682288350e+00 3.08 -2.622246378e+00 -2.622246378e+00 3.10 -2.561476718e+00 -2.561476718e+00 3.12 -2.500055249e+00 -2.500055249e+00 3.14 -2.438087328e+00 -2.438087328e+00 3.16 -2.375696551e+00 -2.375696551e+00 3.18 -2.313025987e+00 -2.313025987e+00 3.20 -2.250237921e+00 -2.250237921e+00 3.22 -2.187511836e+00 -2.187511836e+00 3.24 -2.125040498e+00 -2.125040498e+00 3.26 -2.063024234e+00 -2.063024234e+00 3.28 -2.001663738e+00 -2.001663738e+00 3.30 -1.941151960e+00 -1.941151960e+00 3.32 -1.881665836e+00 -1.881665836e+00 3.34 -1.823358669e+00 -1.823358669e+00 3.36 -1.766353955e+00 -1.766353955e+00 3.38 -1.710741260e+00 -1.710741260e+00 3.40 -1.656574516e+00 -1.656574516e+00 3.42 -1.603872804e+00 -1.603872804e+00 3.44 -1.552623420e+00 -1.552623420e+00 3.46 -1.502786765e+00 -1.502786765e+00 3.48 -1.454302505e+00 -1.454302505e+00 3.50 -1.407096345e+00 -1.407096345e+00 3.52 -1.361086840e+00 -1.361086840e+00 3.54 -1.316191746e+00 -1.316191746e+00 3.56 -1.272333525e+00 -1.272333525e+00 3.58 -1.229443804e+00 -1.229443804e+00 3.60 -1.187466668e+00 -1.187466668e+00 3.62 -1.146360802e+00 -1.146360802e+00 3.64 -1.106100577e+00 -1.106100577e+00 3.66 -1.066676190e+00 -1.066676190e+00 3.68 -1.028093021e+00 -1.028093021e+00 3.70 -9.903703346e-01 -9.903703346e-01 3.72 -9.535394559e-01 -9.535394559e-01 3.74 -9.176415208e-01 -9.176415208e-01 3.76 -8.827248775e-01 -8.827248775e-01 3.78 -8.488422124e-01 -8.488422124e-01 3.80 -8.160474755e-01 -8.160474755e-01 3.82 -7.843926958e-01 -7.843926958e-01 3.84 -7.539248040e-01 -7.539248040e-01 3.86 -7.246826127e-01 -7.246826127e-01 3.88 -6.966941201e-01 -6.966941201e-01 3.90 -6.699743186e-01 -6.699743186e-01 3.92 -6.445236756e-01 -6.445236756e-01 3.94 -6.203274098e-01 -6.203274098e-01 3.96 -5.973556425e-01 -5.973556425e-01 3.98 -5.755644169e-01 -5.755644169e-01 4.00 -5.548975059e-01 -5.548975059e-01 4.02 -5.352888627e-01 -5.352888627e-01 4.04 -5.166655037e-01 -5.166655037e-01 4.06 -4.989505895e-01 -4.989505895e-01 4.08 -4.820664642e-01 -4.820664642e-01 4.10 -4.659374300e-01 -4.659374300e-01 4.12 -4.504920835e-01 -4.504920835e-01 4.14 -4.356650884e-01 -4.356650884e-01 4.16 -4.213983321e-01 -4.213983321e-01 4.18 -4.076414669e-01 -4.076414669e-01 4.20 -3.943518996e-01 -3.943518996e-01 4.22 -3.814943292e-01 -3.814943292e-01 4.24 -3.690399597e-01 -3.690399597e-01 4.26 -3.567963560e-01 -3.567963560e-01 4.28 -3.413746123e-01 -3.413746123e-01 4.30 -3.139049889e-01 -3.139049889e-01 4.32 -2.728562690e-01 -2.728562690e-01 4.34 -2.548593841e-01 -2.548593841e-01 4.36 -2.462821181e-01 -2.462821181e-01 4.38 -2.379550376e-01 -2.379550376e-01 4.40 -2.298713608e-01 -2.298713608e-01 4.42 -2.220246629e-01 -2.220246629e-01 4.44 -2.144087652e-01 -2.144087652e-01 4.46 -2.070176729e-01 -2.070176729e-01 4.48 -1.998455415e-01 -1.998455415e-01 4.50 -1.928866608e-01 -1.928866608e-01 4.52 -1.861354461e-01 -1.861354461e-01 4.54 -1.795864348e-01 -1.795864348e-01 4.56 -1.732342836e-01 -1.732342836e-01 4.58 -1.670737671e-01 -1.670737671e-01 4.60 -1.610997763e-01 -1.610997763e-01 4.62 -1.553073170e-01 -1.553073170e-01 4.64 -1.496915083e-01 -1.496915083e-01 4.66 -1.442475813e-01 -1.442475813e-01 4.68 -1.389708771e-01 -1.389708771e-01 4.70 -1.338568453e-01 -1.338568453e-01 4.72 -1.289010424e-01 -1.289010424e-01 4.74 -1.240991300e-01 -1.240991300e-01 4.76 -1.194468730e-01 -1.194468730e-01 4.78 -1.149401380e-01 -1.149401380e-01 4.80 -1.105748912e-01 -1.105748912e-01 4.82 -1.063471970e-01 -1.063471970e-01 4.84 -1.022532159e-01 -1.022532159e-01 4.86 -9.828920289e-02 -9.828920289e-02 4.88 -9.445150538e-02 -9.445150538e-02 4.90 -9.073656171e-02 -9.073656171e-02 4.92 -8.687126760e-02 -8.687126760e-02 4.94 -7.956457939e-02 -7.956457939e-02 4.96 -6.136716262e-02 -6.136716262e-02 4.98 -2.774494132e-02 -2.774494132e-02 5.00 -9.533412331e-25 -9.567952500e-25 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