# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti-Al # implementation = 2025--Sharifi-H--Fe-Ti-Al--LAMMPS--ipr1 # composition = Al2FeTi # 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 3.626031628e+02 3.626031628e+02 1.00 3.402177221e+02 3.402177221e+02 1.02 3.190531751e+02 3.190531751e+02 1.04 2.991820118e+02 2.991820118e+02 1.06 2.840217965e+02 2.840217965e+02 1.08 2.734343854e+02 2.734343854e+02 1.10 2.656335410e+02 2.656335410e+02 1.12 2.593440957e+02 2.593440957e+02 1.14 2.536824667e+02 2.536824667e+02 1.16 2.480610326e+02 2.480610326e+02 1.18 2.421129856e+02 2.421129856e+02 1.20 2.356335446e+02 2.356335446e+02 1.22 2.285342871e+02 2.285342871e+02 1.24 2.208080044e+02 2.208080044e+02 1.26 2.125018793e+02 2.125018793e+02 1.28 2.036972779e+02 2.036972779e+02 1.30 1.944947527e+02 1.944947527e+02 1.32 1.850031126e+02 1.850031126e+02 1.34 1.753316636e+02 1.753316636e+02 1.36 1.655848865e+02 1.655848865e+02 1.38 1.558589754e+02 1.558589754e+02 1.40 1.462397764e+02 1.462397764e+02 1.42 1.368017622e+02 1.368017622e+02 1.44 1.276077612e+02 1.276077612e+02 1.46 1.187092048e+02 1.187092048e+02 1.48 1.101467457e+02 1.101467457e+02 1.50 1.019511226e+02 1.019511226e+02 1.52 9.414413908e+01 9.414413908e+01 1.54 8.673969947e+01 8.673969947e+01 1.56 7.974484016e+01 7.974484016e+01 1.58 7.316073109e+01 7.316073109e+01 1.60 6.698362523e+01 6.698362523e+01 1.62 6.120573612e+01 6.120573612e+01 1.64 5.581603532e+01 5.581603532e+01 1.66 5.080096611e+01 5.080096611e+01 1.68 4.614507157e+01 4.614507157e+01 1.70 4.183154105e+01 4.183154105e+01 1.72 3.784267880e+01 3.784267880e+01 1.74 3.416030009e+01 3.416030009e+01 1.76 3.076606183e+01 3.076606183e+01 1.78 2.764173846e+01 2.764173846e+01 1.80 2.476944252e+01 2.476944252e+01 1.82 2.213179826e+01 2.213179826e+01 1.84 1.971206714e+01 1.971206714e+01 1.86 1.749423585e+01 1.749423585e+01 1.88 1.546308478e+01 1.546308478e+01 1.90 1.360423213e+01 1.360423213e+01 1.92 1.190415741e+01 1.190415741e+01 1.94 1.035020792e+01 1.035020792e+01 1.96 8.930590326e+00 8.930590326e+00 1.98 7.634346520e+00 7.634346520e+00 2.00 6.451325261e+00 6.451325261e+00 2.02 5.372136377e+00 5.372136377e+00 2.04 4.388121025e+00 4.388121025e+00 2.06 3.491439037e+00 3.491439037e+00 2.08 2.674946030e+00 2.674946030e+00 2.10 1.932099545e+00 1.932099545e+00 2.12 1.256889300e+00 1.256889300e+00 2.14 6.437795754e-01 6.437795754e-01 2.16 8.767227748e-02 8.767227748e-02 2.18 -4.161268716e-01 -4.161268716e-01 2.20 -8.719396296e-01 -8.719396296e-01 2.22 -1.283744100e+00 -1.283744100e+00 2.24 -1.655201338e+00 -1.655201338e+00 2.26 -1.989679995e+00 -1.989679995e+00 2.28 -2.290279024e+00 -2.290279024e+00 2.30 -2.559848643e+00 -2.559848643e+00 2.32 -2.801009749e+00 -2.801009749e+00 2.34 -3.016171790e+00 -3.016171790e+00 2.36 -3.207549306e+00 -3.207549306e+00 2.38 -3.377177207e+00 -3.377177207e+00 2.40 -3.526924854e+00 -3.526924854e+00 2.42 -3.658509078e+00 -3.658509078e+00 2.44 -3.773506191e+00 -3.773506191e+00 2.46 -3.873363043e+00 -3.873363043e+00 2.48 -3.959407246e+00 -3.959407246e+00 2.50 -4.032870035e+00 -4.032870035e+00 2.52 -4.094931188e+00 -4.094931188e+00 2.54 -4.146678989e+00 -4.146678989e+00 2.56 -4.189103959e+00 -4.189103959e+00 2.58 -4.223107101e+00 -4.223107101e+00 2.60 -4.249507474e+00 -4.249507474e+00 2.62 -4.269049158e+00 -4.269049158e+00 2.64 -4.282407669e+00 -4.282407669e+00 2.66 -4.290195861e+00 -4.290195861e+00 2.68 -4.292969340e+00 -4.292969340e+00 2.70 -4.291225726e+00 -4.291225726e+00 2.72 -4.285400260e+00 -4.285400260e+00 2.74 -4.275885094e+00 -4.275885094e+00 2.76 -4.263035861e+00 -4.263035861e+00 2.78 -4.247174927e+00 -4.247174927e+00 2.80 -4.228594377e+00 -4.228594377e+00 2.82 -4.207558737e+00 -4.207558737e+00 2.84 -4.184307467e+00 -4.184307467e+00 2.86 -4.159057239e+00 -4.159057239e+00 2.88 -4.132004016e+00 -4.132004016e+00 2.90 -4.103324970e+00 -4.103324970e+00 2.92 -4.073180235e+00 -4.073180235e+00 2.94 -4.041714532e+00 -4.041714532e+00 2.96 -4.009058673e+00 -4.009058673e+00 2.98 -3.975330948e+00 -3.975330948e+00 3.00 -3.940638422e+00 -3.940638422e+00 3.02 -3.905078135e+00 -3.905078135e+00 3.04 -3.868738224e+00 -3.868738224e+00 3.06 -3.831698959e+00 -3.831698959e+00 3.08 -3.794033713e+00 -3.794033713e+00 3.10 -3.755809851e+00 -3.755809851e+00 3.12 -3.717089553e+00 -3.717089553e+00 3.14 -3.677930555e+00 -3.677930555e+00 3.16 -3.638386806e+00 -3.638386806e+00 3.18 -3.598509027e+00 -3.598509027e+00 3.20 -3.558345166e+00 -3.558345166e+00 3.22 -3.517940715e+00 -3.517940715e+00 3.24 -3.477338901e+00 -3.477338901e+00 3.26 -3.436580717e+00 -3.436580717e+00 3.28 -3.395704820e+00 -3.395704820e+00 3.30 -3.354747291e+00 -3.354747291e+00 3.32 -3.313741304e+00 -3.313741304e+00 3.34 -3.272716745e+00 -3.272716745e+00 3.36 -3.231699847e+00 -3.231699847e+00 3.38 -3.190712905e+00 -3.190712905e+00 3.40 -3.149774152e+00 -3.149774152e+00 3.42 -3.108897825e+00 -3.108897825e+00 3.44 -3.068094466e+00 -3.068094466e+00 3.46 -3.027371461e+00 -3.027371461e+00 3.48 -2.986733771e+00 -2.986733771e+00 3.50 -2.946184813e+00 -2.946184813e+00 3.52 -2.905727416e+00 -2.905727416e+00 3.54 -2.865364771e+00 -2.865364771e+00 3.56 -2.825101306e+00 -2.825101306e+00 3.58 -2.784943425e+00 -2.784943425e+00 3.60 -2.744900076e+00 -2.744900076e+00 3.62 -2.704983117e+00 -2.704983117e+00 3.64 -2.665207497e+00 -2.665207497e+00 3.66 -2.625591248e+00 -2.625591248e+00 3.68 -2.586155325e+00 -2.586155325e+00 3.70 -2.546923302e+00 -2.546923302e+00 3.72 -2.507920961e+00 -2.507920961e+00 3.74 -2.469175779e+00 -2.469175779e+00 3.76 -2.430716315e+00 -2.430716315e+00 3.78 -2.392571523e+00 -2.392571523e+00 3.80 -2.354769984e+00 -2.354769984e+00 3.82 -2.317339079e+00 -2.317339079e+00 3.84 -2.280304143e+00 -2.280304143e+00 3.86 -2.243687633e+00 -2.243687633e+00 3.88 -2.207508366e+00 -2.207508366e+00 3.90 -2.171780891e+00 -2.171780891e+00 3.92 -2.136515055e+00 -2.136515055e+00 3.94 -2.101715790e+00 -2.101715790e+00 3.96 -2.067383167e+00 -2.067383167e+00 3.98 -2.033512716e+00 -2.033512716e+00 4.00 -2.000095979e+00 -2.000095979e+00 4.02 -1.967121260e+00 -1.967121260e+00 4.04 -1.934574514e+00 -1.934574514e+00 4.06 -1.902440288e+00 -1.902440288e+00 4.08 -1.870702657e+00 -1.870702657e+00 4.10 -1.839346076e+00 -1.839346076e+00 4.12 -1.808356093e+00 -1.808356093e+00 4.14 -1.777719896e+00 -1.777719896e+00 4.16 -1.747426667e+00 -1.747426667e+00 4.18 -1.717467744e+00 -1.717467744e+00 4.20 -1.687836619e+00 -1.687836619e+00 4.22 -1.658528793e+00 -1.658528793e+00 4.24 -1.629541534e+00 -1.629541534e+00 4.26 -1.600457186e+00 -1.600457186e+00 4.28 -1.562728521e+00 -1.562728521e+00 4.30 -1.489281198e+00 -1.489281198e+00 4.32 -1.353938057e+00 -1.353938057e+00 4.34 -1.292482084e+00 -1.292482084e+00 4.36 -1.270250920e+00 -1.270250920e+00 4.38 -1.248324651e+00 -1.248324651e+00 4.40 -1.226703236e+00 -1.226703236e+00 4.42 -1.205386643e+00 -1.205386643e+00 4.44 -1.184374815e+00 -1.184374815e+00 4.46 -1.163667653e+00 -1.163667653e+00 4.48 -1.143265005e+00 -1.143265005e+00 4.50 -1.123166661e+00 -1.123166661e+00 4.52 -1.103372354e+00 -1.103372354e+00 4.54 -1.083881757e+00 -1.083881757e+00 4.56 -1.064694484e+00 -1.064694484e+00 4.58 -1.045810091e+00 -1.045810091e+00 4.60 -1.027228076e+00 -1.027228076e+00 4.62 -1.008947876e+00 -1.008947876e+00 4.64 -9.909688736e-01 -9.909688736e-01 4.66 -9.732903896e-01 -9.732903896e-01 4.68 -9.559116875e-01 -9.559116875e-01 4.70 -9.388319712e-01 -9.388319712e-01 4.72 -9.220503839e-01 -9.220503839e-01 4.74 -9.055660073e-01 -9.055660073e-01 4.76 -8.893778601e-01 -8.893778601e-01 4.78 -8.734848959e-01 -8.734848959e-01 4.80 -8.578860007e-01 -8.578860007e-01 4.82 -8.425799901e-01 -8.425799901e-01 4.84 -8.275656061e-01 -8.275656061e-01 4.86 -8.128415125e-01 -8.128415125e-01 4.88 -7.984062907e-01 -7.984062907e-01 4.90 -7.842584340e-01 -7.842584340e-01 4.92 -7.693553091e-01 -7.693553091e-01 4.94 -7.402319855e-01 -7.402319855e-01 4.96 -6.546790814e-01 -6.546790814e-01 4.98 -4.123118953e-01 -4.123118953e-01 5.00 -6.925954035e-22 -6.929301806e-22 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