# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = Fe2NiTi # 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 2024-03-01 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 nan nan 1.00 nan nan 1.02 -3.968151756e+02 -3.968151756e+02 1.04 -3.737507405e+02 -3.737507405e+02 1.06 -3.530591371e+02 -3.530591371e+02 1.08 -3.341195519e+02 -3.341195519e+02 1.10 -3.166826079e+02 -3.166826079e+02 1.12 -3.008612354e+02 -3.008612354e+02 1.14 -2.867039619e+02 -2.867039619e+02 1.16 -2.740692440e+02 -2.740692440e+02 1.18 -2.623813301e+02 -2.623813301e+02 1.20 -2.508045798e+02 -2.508045798e+02 1.22 -2.389954549e+02 -2.389954549e+02 1.24 -2.272870307e+02 -2.272870307e+02 1.26 -2.161407375e+02 -2.161407375e+02 1.28 -2.057450311e+02 -2.057450311e+02 1.30 -1.960397344e+02 -1.960397344e+02 1.32 -1.869453478e+02 -1.869453478e+02 1.34 -1.783377107e+02 -1.783377107e+02 1.36 -1.699797491e+02 -1.699797491e+02 1.38 -1.616684787e+02 -1.616684787e+02 1.40 -1.533961264e+02 -1.533961264e+02 1.42 -1.453143901e+02 -1.453143901e+02 1.44 -1.375543292e+02 -1.375543292e+02 1.46 -1.300776747e+02 -1.300776747e+02 1.48 -1.227567514e+02 -1.227567514e+02 1.50 -1.155202958e+02 -1.155202958e+02 1.52 -1.083627711e+02 -1.083627711e+02 1.54 -1.013420077e+02 -1.013420077e+02 1.56 -9.458370405e+01 -9.458370405e+01 1.58 -8.826106663e+01 -8.826106663e+01 1.60 -8.247173512e+01 -8.247173512e+01 1.62 -7.715876619e+01 -7.715876619e+01 1.64 -7.217599413e+01 -7.217599413e+01 1.66 -6.741366069e+01 -6.741366069e+01 1.68 -6.282764212e+01 -6.282764212e+01 1.70 -5.840002687e+01 -5.840002687e+01 1.72 -5.409618892e+01 -5.409618892e+01 1.74 -4.987463283e+01 -4.987463283e+01 1.76 -4.572908685e+01 -4.572908685e+01 1.78 -4.167765542e+01 -4.167765542e+01 1.80 -3.774637231e+01 -3.774637231e+01 1.82 -3.395527714e+01 -3.395527714e+01 1.84 -3.030963240e+01 -3.030963240e+01 1.86 -2.679812204e+01 -2.679812204e+01 1.88 -2.341242938e+01 -2.341242938e+01 1.90 -2.016195674e+01 -2.016195674e+01 1.92 -1.707213325e+01 -1.707213325e+01 1.94 -1.416168305e+01 -1.416168305e+01 1.96 -1.141268608e+01 -1.141268608e+01 1.98 -8.767349999e+00 -8.767349999e+00 2.00 -6.161384944e+00 -6.161384944e+00 2.02 -3.925251258e+00 -3.925251258e+00 2.04 -2.329968028e+00 -2.329968028e+00 2.06 -1.322800357e+00 -1.322800357e+00 2.08 -8.315900538e-01 -8.315900538e-01 2.10 -7.223150367e-01 -7.223150367e-01 2.12 -8.738562811e-01 -8.738562811e-01 2.14 -1.176936583e+00 -1.176936583e+00 2.16 -1.544024034e+00 -1.544024034e+00 2.18 -1.918799038e+00 -1.918799038e+00 2.20 -2.271962735e+00 -2.271962735e+00 2.22 -2.592751363e+00 -2.592751363e+00 2.24 -2.880827742e+00 -2.880827742e+00 2.26 -3.139252590e+00 -3.139252590e+00 2.28 -3.371069125e+00 -3.371069125e+00 2.30 -3.576237341e+00 -3.576237341e+00 2.32 -3.752984415e+00 -3.752984415e+00 2.34 -3.899006219e+00 -3.899006219e+00 2.36 -4.016133090e+00 -4.016133090e+00 2.38 -4.108212786e+00 -4.108212786e+00 2.40 -4.179898122e+00 -4.179898122e+00 2.42 -4.236313204e+00 -4.236313204e+00 2.44 -4.282366582e+00 -4.282366582e+00 2.46 -4.319872246e+00 -4.319872246e+00 2.48 -4.348718390e+00 -4.348718390e+00 2.50 -4.369039047e+00 -4.369039047e+00 2.52 -4.380786154e+00 -4.380786154e+00 2.54 -4.383557862e+00 -4.383557862e+00 2.56 -4.377084359e+00 -4.377084359e+00 2.58 -4.362225527e+00 -4.362225527e+00 2.60 -4.340496013e+00 -4.340496013e+00 2.62 -4.313327870e+00 -4.313327870e+00 2.64 -4.281978470e+00 -4.281978470e+00 2.66 -4.247539924e+00 -4.247539924e+00 2.68 -4.210717864e+00 -4.210717864e+00 2.70 -4.171834542e+00 -4.171834542e+00 2.72 -4.130830050e+00 -4.130830050e+00 2.74 -4.087566194e+00 -4.087566194e+00 2.76 -4.042300630e+00 -4.042300630e+00 2.78 -3.995203752e+00 -3.995203752e+00 2.80 -3.946196216e+00 -3.946196216e+00 2.82 -3.894762975e+00 -3.894762975e+00 2.84 -3.840044365e+00 -3.840044365e+00 2.86 -3.781615172e+00 -3.781615172e+00 2.88 -3.719658130e+00 -3.719658130e+00 2.90 -3.654919462e+00 -3.654919462e+00 2.92 -3.588296601e+00 -3.588296601e+00 2.94 -3.520795091e+00 -3.520795091e+00 2.96 -3.453402773e+00 -3.453402773e+00 2.98 -3.386949621e+00 -3.386949621e+00 3.00 -3.322110797e+00 -3.322110797e+00 3.02 -3.259452627e+00 -3.259452627e+00 3.04 -3.199492160e+00 -3.199492160e+00 3.06 -3.142836912e+00 -3.142836912e+00 3.08 -3.090134052e+00 -3.090134052e+00 3.10 -3.041922195e+00 -3.041922195e+00 3.12 -2.998682173e+00 -2.998682173e+00 3.14 -2.959953346e+00 -2.959953346e+00 3.16 -2.921248552e+00 -2.921248552e+00 3.18 -2.876416248e+00 -2.876416248e+00 3.20 -2.819006206e+00 -2.819006206e+00 3.22 -2.742416371e+00 -2.742416371e+00 3.24 -2.640462094e+00 -2.640462094e+00 3.26 -2.508225393e+00 -2.508225393e+00 3.28 -2.342910019e+00 -2.342910019e+00 3.30 -2.144507449e+00 -2.144507449e+00 3.32 -1.916059410e+00 -1.916059410e+00 3.34 -1.663260883e+00 -1.663260883e+00 3.36 -1.393053373e+00 -1.393053373e+00 3.38 -1.115404088e+00 -1.115404088e+00 3.40 -8.845495511e-01 -8.845495511e-01 3.42 -8.206934612e-01 -8.206934612e-01 3.44 -7.582007364e-01 -7.582007364e-01 3.46 -6.974198826e-01 -6.974198826e-01 3.48 -6.385795688e-01 -6.385795688e-01 3.50 -5.818563997e-01 -5.818563997e-01 3.52 -5.273791563e-01 -5.273791563e-01 3.54 -4.752384714e-01 -4.752384714e-01 3.56 -4.254968377e-01 -4.254968377e-01 3.58 -3.782137040e-01 -3.782137040e-01 3.60 -3.334500710e-01 -3.334500710e-01 3.62 -2.912471948e-01 -2.912471948e-01 3.64 -2.516282510e-01 -2.516282510e-01 3.66 -2.146034209e-01 -2.146034209e-01 3.68 -1.801709535e-01 -1.801709535e-01 3.70 -1.483179833e-01 -1.483179833e-01 3.72 -1.189990312e-01 -1.189990312e-01 3.74 -9.212077215e-02 -9.212077215e-02 3.76 -6.758485156e-02 -6.758485156e-02 3.78 -4.529577660e-02 -4.529577660e-02 3.80 -2.516149133e-02 -2.516149133e-02 3.82 -7.094196957e-03 -7.094196957e-03 3.84 8.989171043e-03 8.989171043e-03 3.86 2.316896367e-02 2.316896367e-02 3.88 3.553723529e-02 3.553723529e-02 3.90 4.619040706e-02 4.619040706e-02 3.92 5.522098414e-02 5.522098414e-02 3.94 6.272188431e-02 6.272188431e-02 3.96 6.878988355e-02 6.878988355e-02 3.98 7.352021798e-02 7.352021798e-02 4.00 7.700634175e-02 7.700634175e-02 4.02 7.933523098e-02 7.933523098e-02 4.04 8.057864334e-02 8.057864334e-02 4.06 8.080552368e-02 8.080552368e-02 4.08 8.007991268e-02 8.007991268e-02 4.10 7.845975966e-02 7.845975966e-02 4.12 7.600364245e-02 7.600364245e-02 4.14 7.276345044e-02 7.276345044e-02 4.16 6.877962907e-02 6.877962907e-02 4.18 6.409324105e-02 6.409324105e-02 4.20 5.874824991e-02 5.874824991e-02 4.22 5.279540075e-02 5.279540075e-02 4.24 4.628898171e-02 4.628898171e-02 4.26 3.928524301e-02 3.928524301e-02 4.28 3.184102535e-02 3.184102535e-02 4.30 2.401221711e-02 2.401221711e-02 4.32 1.585556696e-02 1.585556696e-02 4.34 7.428679608e-03 7.428679608e-03 4.36 -1.218216132e-03 -1.218216132e-03 4.38 -1.004425644e-02 -1.004425644e-02 4.40 -1.900921045e-02 -1.900921045e-02 4.42 -2.807317278e-02 -2.807317278e-02 4.44 -3.719653918e-02 -3.719653918e-02 4.46 -4.633948474e-02 -4.633948474e-02 4.48 -5.546205783e-02 -5.546205783e-02 4.50 -6.452369453e-02 -6.452369453e-02 4.52 -7.348060237e-02 -7.348060237e-02 4.54 -8.227891077e-02 -8.227891077e-02 4.56 -9.087014377e-02 -9.087014377e-02 4.58 -9.920658814e-02 -9.920658814e-02 4.60 -1.072382471e-01 -1.072382471e-01 4.62 -1.149131200e-01 -1.149131200e-01 4.64 -1.221781279e-01 -1.221781279e-01 4.66 -1.289800786e-01 -1.289800786e-01 4.68 -1.352672582e-01 -1.352672582e-01 4.70 -1.409934440e-01 -1.409934440e-01 4.72 -1.461244076e-01 -1.461244076e-01 4.74 -1.506330668e-01 -1.506330668e-01 4.76 -1.544991206e-01 -1.544991206e-01 4.78 -1.577244525e-01 -1.577244525e-01 4.80 -1.603314198e-01 -1.603314198e-01 4.82 -1.623440460e-01 -1.623440460e-01 4.84 -1.637869846e-01 -1.637869846e-01 4.86 -1.646838538e-01 -1.646838538e-01 4.88 -1.650563574e-01 -1.650563574e-01 4.90 -1.649231903e-01 -1.649231903e-01 4.92 -1.642999448e-01 -1.642999448e-01 4.94 -1.631989895e-01 -1.631989895e-01 4.96 -1.616298547e-01 -1.616298547e-01 4.98 -1.595995840e-01 -1.595995840e-01 5.00 -1.571132858e-01 -1.571132858e-01 5.02 -1.541739908e-01 -1.541739908e-01 5.04 -1.507824881e-01 -1.507824881e-01 5.06 -1.469418282e-01 -1.469418282e-01 5.08 -1.426567862e-01 -1.426567862e-01 5.10 -1.379335510e-01 -1.379335510e-01 5.12 -1.327803980e-01 -1.327803980e-01 5.14 -1.272084968e-01 -1.272084968e-01 5.16 -1.212329287e-01 -1.212329287e-01 5.18 -1.148739871e-01 -1.148739871e-01 5.20 -1.081584015e-01 -1.081584015e-01 5.22 -1.011197436e-01 -1.011197436e-01 5.24 -9.380341270e-02 -9.380341270e-02 5.26 -8.626744138e-02 -8.626744138e-02 5.28 -7.858135971e-02 -7.858135971e-02 5.30 -7.082644411e-02 -7.082644411e-02 5.32 -6.309475095e-02 -6.309475095e-02 5.34 -5.548712388e-02 -5.548712388e-02 5.36 -4.810957277e-02 -4.810957277e-02 5.38 -4.106873297e-02 -4.106873297e-02 5.40 -3.446576233e-02 -3.446576233e-02 5.42 -2.839016117e-02 -2.839016117e-02 5.44 -2.291374049e-02 -2.291374049e-02 5.46 -1.808582418e-02 -1.808582418e-02 5.48 -1.393045603e-02 -1.393045603e-02 5.50 -1.044607351e-02 -1.044607351e-02 5.52 -7.607475350e-03 -7.607475350e-03 5.54 -5.366213336e-03 -5.366213336e-03 5.56 -3.651162707e-03 -3.651162707e-03 5.58 -2.383313907e-03 -2.383313907e-03 5.60 -1.481363478e-03 -1.481363478e-03 5.62 -8.674413911e-04 -8.674413911e-04 5.64 -4.709674632e-04 -4.709674632e-04 5.66 -2.310313806e-04 -2.310313806e-04 5.68 -9.770882986e-05 -9.770882986e-05 5.70 -3.203729028e-05 -3.203729028e-05 5.72 -5.335385127e-06 -5.335385127e-06 5.74 1.961103536e-06 1.961103536e-06 5.76 1.863581043e-06 1.863581043e-06 5.78 5.349465523e-07 5.349465523e-07 5.80 -5.812715517e-09 -5.787198276e-09 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