# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Co-Ti-Mn # implementation = 2025--Sharifi-H--Co-Ti-Mn--LAMMPS--ipr1 # composition = CoMnTi2 # 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 7.553588500e+02 7.553588500e+02 1.00 6.966478820e+02 6.966478820e+02 1.02 6.423067768e+02 6.423067768e+02 1.04 5.921191347e+02 5.921191347e+02 1.06 5.456949392e+02 5.456949392e+02 1.08 5.027173845e+02 5.027173845e+02 1.10 4.629208680e+02 4.629208680e+02 1.12 4.260756682e+02 4.260756682e+02 1.14 3.919774830e+02 3.919774830e+02 1.16 3.604404277e+02 3.604404277e+02 1.18 3.312924583e+02 3.312924583e+02 1.20 3.043724636e+02 3.043724636e+02 1.22 2.795284834e+02 2.795284834e+02 1.24 2.566166613e+02 2.566166613e+02 1.26 2.355006594e+02 2.355006594e+02 1.28 2.160513469e+02 2.160513469e+02 1.30 1.981466334e+02 1.981466334e+02 1.32 1.816713661e+02 1.816713661e+02 1.34 1.665172377e+02 1.665172377e+02 1.36 1.525826761e+02 1.525826761e+02 1.38 1.397727017e+02 1.397727017e+02 1.40 1.279987452e+02 1.279987452e+02 1.42 1.171784300e+02 1.171784300e+02 1.44 1.072353208e+02 1.072353208e+02 1.46 9.809864679e+01 9.809864679e+01 1.48 8.970300660e+01 8.970300660e+01 1.50 8.198806045e+01 8.198806045e+01 1.52 7.489821801e+01 7.489821801e+01 1.54 6.838232609e+01 6.838232609e+01 1.56 6.239336136e+01 6.239336136e+01 1.58 5.688813205e+01 5.688813205e+01 1.60 5.182699096e+01 5.182699096e+01 1.62 4.717356250e+01 4.717356250e+01 1.64 4.289448474e+01 4.289448474e+01 1.66 3.895916727e+01 3.895916727e+01 1.68 3.533956552e+01 3.533956552e+01 1.70 3.200997106e+01 3.200997106e+01 1.72 2.894681776e+01 2.894681776e+01 1.74 2.612850327e+01 2.612850327e+01 1.76 2.353522483e+01 2.353522483e+01 1.78 2.114882885e+01 2.114882885e+01 1.80 1.895267320e+01 1.895267320e+01 1.82 1.693150168e+01 1.693150168e+01 1.84 1.507132883e+01 1.507132883e+01 1.86 1.335933476e+01 1.335933476e+01 1.88 1.178376934e+01 1.178376934e+01 1.90 1.033386479e+01 1.033386479e+01 1.92 8.999755884e+00 8.999755884e+00 1.94 7.772406960e+00 7.772406960e+00 1.96 6.643545207e+00 6.643545207e+00 1.98 5.605593144e+00 5.605593144e+00 2.00 4.651591255e+00 4.651591255e+00 2.02 3.775139322e+00 3.775139322e+00 2.04 2.970341171e+00 2.970341171e+00 2.06 2.231760936e+00 2.231760936e+00 2.08 1.554387318e+00 1.554387318e+00 2.10 9.336085297e-01 9.336085297e-01 2.12 3.651733048e-01 3.651733048e-01 2.14 -1.548433788e-01 -1.548433788e-01 2.16 -6.300661745e-01 -6.300661745e-01 2.18 -1.063843112e+00 -1.063843112e+00 2.20 -1.459267414e+00 -1.459267414e+00 2.22 -1.819197559e+00 -1.819197559e+00 2.24 -2.146275720e+00 -2.146275720e+00 2.26 -2.442944727e+00 -2.442944727e+00 2.28 -2.711463659e+00 -2.711463659e+00 2.30 -2.953922200e+00 -2.953922200e+00 2.32 -3.172253828e+00 -3.172253828e+00 2.34 -3.368247966e+00 -3.368247966e+00 2.36 -3.543561152e+00 -3.543561152e+00 2.38 -3.699727325e+00 -3.699727325e+00 2.40 -3.838167290e+00 -3.838167290e+00 2.42 -3.960197426e+00 -3.960197426e+00 2.44 -4.067037719e+00 -4.067037719e+00 2.46 -4.159810729e+00 -4.159810729e+00 2.48 -4.239521988e+00 -4.239521988e+00 2.50 -4.307124815e+00 -4.307124815e+00 2.52 -4.363641791e+00 -4.363641791e+00 2.54 -4.410055120e+00 -4.410055120e+00 2.56 -4.447284679e+00 -4.447284679e+00 2.58 -4.476186735e+00 -4.476186735e+00 2.60 -4.497538004e+00 -4.497538004e+00 2.62 -4.512042290e+00 -4.512042290e+00 2.64 -4.520337235e+00 -4.520337235e+00 2.66 -4.523000466e+00 -4.523000466e+00 2.68 -4.520555196e+00 -4.520555196e+00 2.70 -4.513475333e+00 -4.513475333e+00 2.72 -4.502190125e+00 -4.502190125e+00 2.74 -4.487088386e+00 -4.487088386e+00 2.76 -4.468522346e+00 -4.468522346e+00 2.78 -4.446811140e+00 -4.446811140e+00 2.80 -4.422243981e+00 -4.422243981e+00 2.82 -4.395083033e+00 -4.395083033e+00 2.84 -4.365566017e+00 -4.365566017e+00 2.86 -4.333908566e+00 -4.333908566e+00 2.88 -4.300306369e+00 -4.300306369e+00 2.90 -4.264937094e+00 -4.264937094e+00 2.92 -4.227962153e+00 -4.227962153e+00 2.94 -4.189528284e+00 -4.189528284e+00 2.96 -4.149768995e+00 -4.149768995e+00 2.98 -4.108805869e+00 -4.108805869e+00 3.00 -4.066749749e+00 -4.066749749e+00 3.02 -4.023701806e+00 -4.023701806e+00 3.04 -3.979754512e+00 -3.979754512e+00 3.06 -3.934992512e+00 -3.934992512e+00 3.08 -3.889493411e+00 -3.889493411e+00 3.10 -3.843328491e+00 -3.843328491e+00 3.12 -3.796563343e+00 -3.796563343e+00 3.14 -3.749258451e+00 -3.749258451e+00 3.16 -3.701469706e+00 -3.701469706e+00 3.18 -3.653248869e+00 -3.653248869e+00 3.20 -3.604643996e+00 -3.604643996e+00 3.22 -3.555699802e+00 -3.555699802e+00 3.24 -3.506458001e+00 -3.506458001e+00 3.26 -3.456957601e+00 -3.456957601e+00 3.28 -3.407235172e+00 -3.407235172e+00 3.30 -3.357325077e+00 -3.357325077e+00 3.32 -3.307259691e+00 -3.307259691e+00 3.34 -3.257069587e+00 -3.257069587e+00 3.36 -3.206783720e+00 -3.206783720e+00 3.38 -3.156429590e+00 -3.156429590e+00 3.40 -3.106033405e+00 -3.106033405e+00 3.42 -3.055620240e+00 -3.055620240e+00 3.44 -3.005214197e+00 -3.005214197e+00 3.46 -2.954838567e+00 -2.954838567e+00 3.48 -2.904515999e+00 -2.904515999e+00 3.50 -2.854268668e+00 -2.854268668e+00 3.52 -2.804118445e+00 -2.804118445e+00 3.54 -2.754087067e+00 -2.754087067e+00 3.56 -2.704196304e+00 -2.704196304e+00 3.58 -2.654468115e+00 -2.654468115e+00 3.60 -2.604924797e+00 -2.604924797e+00 3.62 -2.555589112e+00 -2.555589112e+00 3.64 -2.506484397e+00 -2.506484397e+00 3.66 -2.457634644e+00 -2.457634644e+00 3.68 -2.409064538e+00 -2.409064538e+00 3.70 -2.360799467e+00 -2.360799467e+00 3.72 -2.312865462e+00 -2.312865462e+00 3.74 -2.265289097e+00 -2.265289097e+00 3.76 -2.218097316e+00 -2.218097316e+00 3.78 -2.171317210e+00 -2.171317210e+00 3.80 -2.124975726e+00 -2.124975726e+00 3.82 -2.079099342e+00 -2.079099342e+00 3.84 -2.033713715e+00 -2.033713715e+00 3.86 -1.988843320e+00 -1.988843320e+00 3.88 -1.944511127e+00 -1.944511127e+00 3.90 -1.900738322e+00 -1.900738322e+00 3.92 -1.857544122e+00 -1.857544122e+00 3.94 -1.814945686e+00 -1.814945686e+00 3.96 -1.772958147e+00 -1.772958147e+00 3.98 -1.731594755e+00 -1.731594755e+00 4.00 -1.690867137e+00 -1.690867137e+00 4.02 -1.650785622e+00 -1.650785622e+00 4.04 -1.611359634e+00 -1.611359634e+00 4.06 -1.572598097e+00 -1.572598097e+00 4.08 -1.534509814e+00 -1.534509814e+00 4.10 -1.497103809e+00 -1.497103809e+00 4.12 -1.460389571e+00 -1.460389571e+00 4.14 -1.424377219e+00 -1.424377219e+00 4.16 -1.389077545e+00 -1.389077545e+00 4.18 -1.354501960e+00 -1.354501960e+00 4.20 -1.320662333e+00 -1.320662333e+00 4.22 -1.287570751e+00 -1.287570751e+00 4.24 -1.255239212e+00 -1.255239212e+00 4.26 -1.222355533e+00 -1.222355533e+00 4.28 -1.161871478e+00 -1.161871478e+00 4.30 -1.006315130e+00 -1.006315130e+00 4.32 -8.477440454e-01 -8.477440454e-01 4.34 -8.107428007e-01 -8.107428007e-01 4.36 -7.926988729e-01 -7.926988729e-01 4.38 -7.749452564e-01 -7.749452564e-01 4.40 -7.574808172e-01 -7.574808172e-01 4.42 -7.403044123e-01 -7.403044123e-01 4.44 -7.234148456e-01 -7.234148456e-01 4.46 -7.068108396e-01 -7.068108396e-01 4.48 -6.904910183e-01 -6.904910183e-01 4.50 -6.744538980e-01 -6.744538980e-01 4.52 -6.586978826e-01 -6.586978826e-01 4.54 -6.432212628e-01 -6.432212628e-01 4.56 -6.280222175e-01 -6.280222175e-01 4.58 -6.130988160e-01 -6.130988160e-01 4.60 -5.984490220e-01 -5.984490220e-01 4.62 -5.840706976e-01 -5.840706976e-01 4.64 -5.699616079e-01 -5.699616079e-01 4.66 -5.561194257e-01 -5.561194257e-01 4.68 -5.425417363e-01 -5.425417363e-01 4.70 -5.292260426e-01 -5.292260426e-01 4.72 -5.161697696e-01 -5.161697696e-01 4.74 -5.033702694e-01 -5.033702694e-01 4.76 -4.908248259e-01 -4.908248259e-01 4.78 -4.785306594e-01 -4.785306594e-01 4.80 -4.664849312e-01 -4.664849312e-01 4.82 -4.546847480e-01 -4.546847480e-01 4.84 -4.431271662e-01 -4.431271662e-01 4.86 -4.318091965e-01 -4.318091965e-01 4.88 -4.207278074e-01 -4.207278074e-01 4.90 -4.098799297e-01 -4.098799297e-01 4.92 -3.982806104e-01 -3.982806104e-01 4.94 -3.736624632e-01 -3.736624632e-01 4.96 -3.054684004e-01 -3.054684004e-01 4.98 -1.602392461e-01 -1.602392461e-01 5.00 -5.317755008e-23 -5.320175982e-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 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