# 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 = Cr2CuMn # 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 3.683968133e+02 3.683968133e+02 1.00 3.424429798e+02 3.424429798e+02 1.02 3.183587173e+02 3.183587173e+02 1.04 2.973418619e+02 2.973418619e+02 1.06 2.792772783e+02 2.792772783e+02 1.08 2.634119635e+02 2.634119635e+02 1.10 2.491530180e+02 2.491530180e+02 1.12 2.360117902e+02 2.360117902e+02 1.14 2.237078597e+02 2.237078597e+02 1.16 2.120457014e+02 2.120457014e+02 1.18 2.008869678e+02 2.008869678e+02 1.20 1.901380253e+02 1.901380253e+02 1.22 1.797393979e+02 1.797393979e+02 1.24 1.696569901e+02 1.696569901e+02 1.26 1.598749195e+02 1.598749195e+02 1.28 1.503897950e+02 1.503897950e+02 1.30 1.412062194e+02 1.412062194e+02 1.32 1.323333343e+02 1.323333343e+02 1.34 1.237822455e+02 1.237822455e+02 1.36 1.155641724e+02 1.155641724e+02 1.38 1.076891338e+02 1.076891338e+02 1.40 1.001651013e+02 1.001651013e+02 1.42 9.299752092e+01 9.299752092e+01 1.44 8.618911147e+01 8.618911147e+01 1.46 7.973983075e+01 7.973983075e+01 1.48 7.364698769e+01 7.364698769e+01 1.50 6.790545570e+01 6.790545570e+01 1.52 6.250794229e+01 6.250794229e+01 1.54 5.744528660e+01 5.744528660e+01 1.56 5.270674127e+01 5.270674127e+01 1.58 4.828029679e+01 4.828029679e+01 1.60 4.415299941e+01 4.415299941e+01 1.62 4.031121925e+01 4.031121925e+01 1.64 3.674088806e+01 3.674088806e+01 1.66 3.342770285e+01 3.342770285e+01 1.68 3.035732660e+01 3.035732660e+01 1.70 2.751555011e+01 2.751555011e+01 1.72 2.488842268e+01 2.488842268e+01 1.74 2.246235862e+01 2.246235862e+01 1.76 2.022422312e+01 2.022422312e+01 1.78 1.816140970e+01 1.816140970e+01 1.80 1.626189670e+01 1.626189670e+01 1.82 1.451423743e+01 1.451423743e+01 1.84 1.290756743e+01 1.290756743e+01 1.86 1.143161630e+01 1.143161630e+01 1.88 1.007670798e+01 1.007670798e+01 1.90 8.833766217e+00 8.833766217e+00 1.92 7.694303653e+00 7.694303653e+00 1.94 6.650395452e+00 6.650395452e+00 1.96 5.694661146e+00 5.694661146e+00 1.98 4.820244180e+00 4.820244180e+00 2.00 4.020789315e+00 4.020789315e+00 2.02 3.290418610e+00 3.290418610e+00 2.04 2.623706157e+00 2.623706157e+00 2.06 2.015646649e+00 2.015646649e+00 2.08 1.461619346e+00 1.461619346e+00 2.10 9.573582813e-01 9.573582813e-01 2.12 4.989255553e-01 4.989255553e-01 2.14 8.268655756e-02 8.268655756e-02 2.16 -2.947129945e-01 -2.947129945e-01 2.18 -6.363712519e-01 -6.363712519e-01 2.20 -9.451586749e-01 -9.451586749e-01 2.22 -1.223724555e+00 -1.223724555e+00 2.24 -1.474510363e+00 -1.474510363e+00 2.26 -1.699765911e+00 -1.699765911e+00 2.28 -1.901564262e+00 -1.901564262e+00 2.30 -2.081815507e+00 -2.081815507e+00 2.32 -2.242279507e+00 -2.242279507e+00 2.34 -2.384577641e+00 -2.384577641e+00 2.36 -2.510203662e+00 -2.510203662e+00 2.38 -2.620533721e+00 -2.620533721e+00 2.40 -2.716835601e+00 -2.716835601e+00 2.42 -2.800277235e+00 -2.800277235e+00 2.44 -2.871934556e+00 -2.871934556e+00 2.46 -2.932798714e+00 -2.932798714e+00 2.48 -2.983782731e+00 -2.983782731e+00 2.50 -3.025728103e+00 -3.025728103e+00 2.52 -3.059420530e+00 -3.059420530e+00 2.54 -3.085592627e+00 -3.085592627e+00 2.56 -3.104909580e+00 -3.104909580e+00 2.58 -3.117941630e+00 -3.117941630e+00 2.60 -3.125203098e+00 -3.125203098e+00 2.62 -3.127171657e+00 -3.127171657e+00 2.64 -3.124290912e+00 -3.124290912e+00 2.66 -3.116972745e+00 -3.116972745e+00 2.68 -3.105599464e+00 -3.105599464e+00 2.70 -3.090525774e+00 -3.090525774e+00 2.72 -3.072080596e+00 -3.072080596e+00 2.74 -3.050568757e+00 -3.050568757e+00 2.76 -3.026272579e+00 -3.026272579e+00 2.78 -2.999453403e+00 -2.999453403e+00 2.80 -2.970353053e+00 -2.970353053e+00 2.82 -2.939195270e+00 -2.939195270e+00 2.84 -2.906187107e+00 -2.906187107e+00 2.86 -2.871520281e+00 -2.871520281e+00 2.88 -2.835372463e+00 -2.835372463e+00 2.90 -2.797908489e+00 -2.797908489e+00 2.92 -2.759281464e+00 -2.759281464e+00 2.94 -2.719633758e+00 -2.719633758e+00 2.96 -2.679097872e+00 -2.679097872e+00 2.98 -2.637797192e+00 -2.637797192e+00 3.00 -2.595846632e+00 -2.595846632e+00 3.02 -2.553326534e+00 -2.553326534e+00 3.04 -2.510021014e+00 -2.510021014e+00 3.06 -2.465948396e+00 -2.465948396e+00 3.08 -2.422444376e+00 -2.422444376e+00 3.10 -2.378768049e+00 -2.378768049e+00 3.12 -2.334977330e+00 -2.334977330e+00 3.14 -2.291140775e+00 -2.291140775e+00 3.16 -2.247321775e+00 -2.247321775e+00 3.18 -2.203578878e+00 -2.203578878e+00 3.20 -2.159966114e+00 -2.159966114e+00 3.22 -2.116533283e+00 -2.116533283e+00 3.24 -2.073326247e+00 -2.073326247e+00 3.26 -2.030387189e+00 -2.030387189e+00 3.28 -1.987754858e+00 -1.987754858e+00 3.30 -1.945464802e+00 -1.945464802e+00 3.32 -1.903549577e+00 -1.903549577e+00 3.34 -1.862038945e+00 -1.862038945e+00 3.36 -1.820960061e+00 -1.820960061e+00 3.38 -1.780337637e+00 -1.780337637e+00 3.40 -1.740194104e+00 -1.740194104e+00 3.42 -1.700549754e+00 -1.700549754e+00 3.44 -1.661422881e+00 -1.661422881e+00 3.46 -1.622829900e+00 -1.622829900e+00 3.48 -1.584785463e+00 -1.584785463e+00 3.50 -1.547302573e+00 -1.547302573e+00 3.52 -1.510392673e+00 -1.510392673e+00 3.54 -1.474065747e+00 -1.474065747e+00 3.56 -1.438330400e+00 -1.438330400e+00 3.58 -1.403193938e+00 -1.403193938e+00 3.60 -1.368662441e+00 -1.368662441e+00 3.62 -1.334740834e+00 -1.334740834e+00 3.64 -1.301432950e+00 -1.301432950e+00 3.66 -1.268741585e+00 -1.268741585e+00 3.68 -1.236668564e+00 -1.236668564e+00 3.70 -1.205214785e+00 -1.205214785e+00 3.72 -1.174380273e+00 -1.174380273e+00 3.74 -1.144164230e+00 -1.144164230e+00 3.76 -1.114565077e+00 -1.114565077e+00 3.78 -1.085580501e+00 -1.085580501e+00 3.80 -1.057207495e+00 -1.057207495e+00 3.82 -1.029442400e+00 -1.029442400e+00 3.84 -1.002280947e+00 -1.002280947e+00 3.86 -9.757182902e-01 -9.757182902e-01 3.88 -9.497490511e-01 -9.497490511e-01 3.90 -9.243673513e-01 -9.243673513e-01 3.92 -8.995668506e-01 -8.995668506e-01 3.94 -8.753407817e-01 -8.753407817e-01 3.96 -8.516819852e-01 -8.516819852e-01 3.98 -8.285829437e-01 -8.285829437e-01 4.00 -8.060358147e-01 -8.060358147e-01 4.02 -7.840324632e-01 -7.840324632e-01 4.04 -7.625644931e-01 -7.625644931e-01 4.06 -7.416232782e-01 -7.416232782e-01 4.08 -7.211999914e-01 -7.211999914e-01 4.10 -7.012856336e-01 -7.012856336e-01 4.12 -6.818710616e-01 -6.818710616e-01 4.14 -6.629470138e-01 -6.629470138e-01 4.16 -6.445041362e-01 -6.445041362e-01 4.18 -6.265330059e-01 -6.265330059e-01 4.20 -6.090241542e-01 -6.090241542e-01 4.22 -5.919680882e-01 -5.919680882e-01 4.24 -5.753553103e-01 -5.753553103e-01 4.26 -5.590145758e-01 -5.590145758e-01 4.28 -5.397255629e-01 -5.397255629e-01 4.30 -5.091335167e-01 -5.091335167e-01 4.32 -4.661120852e-01 -4.661120852e-01 4.34 -4.449657881e-01 -4.449657881e-01 4.36 -4.326656986e-01 -4.326656986e-01 4.38 -4.206824977e-01 -4.206824977e-01 4.40 -4.090090177e-01 -4.090090177e-01 4.42 -3.976381833e-01 -3.976381833e-01 4.44 -3.865630176e-01 -3.865630176e-01 4.46 -3.757766463e-01 -3.757766463e-01 4.48 -3.652723021e-01 -3.652723021e-01 4.50 -3.550433277e-01 -3.550433277e-01 4.52 -3.450831790e-01 -3.450831790e-01 4.54 -3.353854270e-01 -3.353854270e-01 4.56 -3.259437599e-01 -3.259437599e-01 4.58 -3.167519842e-01 -3.167519842e-01 4.60 -3.078040254e-01 -3.078040254e-01 4.62 -2.990939289e-01 -2.990939289e-01 4.64 -2.906158599e-01 -2.906158599e-01 4.66 -2.823641035e-01 -2.823641035e-01 4.68 -2.743330639e-01 -2.743330639e-01 4.70 -2.665172643e-01 -2.665172643e-01 4.72 -2.589113455e-01 -2.589113455e-01 4.74 -2.515100651e-01 -2.515100651e-01 4.76 -2.443082965e-01 -2.443082965e-01 4.78 -2.373010271e-01 -2.373010271e-01 4.80 -2.304833570e-01 -2.304833570e-01 4.82 -2.238504976e-01 -2.238504976e-01 4.84 -2.173977697e-01 -2.173977697e-01 4.86 -2.111206018e-01 -2.111206018e-01 4.88 -2.050145284e-01 -2.050145284e-01 4.90 -1.990751879e-01 -1.990751879e-01 4.92 -1.926867919e-01 -1.926867919e-01 4.94 -1.782892117e-01 -1.782892117e-01 4.96 -1.384336180e-01 -1.384336180e-01 4.98 -6.230631944e-02 -6.230631944e-02 5.00 -4.636429681e-24 -4.635411957e-24 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