# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Al # implementation = 2025--Sharifi-H--Cu-Ti-Al--LAMMPS--ipr1 # composition = Al2CuTi # 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 2.560806564e+02 2.560806564e+02 1.00 2.453792819e+02 2.453792819e+02 1.02 2.344193536e+02 2.344193536e+02 1.04 2.233138460e+02 2.233138460e+02 1.06 2.121680411e+02 2.121680411e+02 1.08 2.010769510e+02 2.010769510e+02 1.10 1.901239865e+02 1.901239865e+02 1.12 1.793805101e+02 1.793805101e+02 1.14 1.689060005e+02 1.689060005e+02 1.16 1.587486404e+02 1.587486404e+02 1.18 1.489461654e+02 1.489461654e+02 1.20 1.395268547e+02 1.395268547e+02 1.22 1.305105854e+02 1.305105854e+02 1.24 1.219098945e+02 1.219098945e+02 1.26 1.137310074e+02 1.137310074e+02 1.28 1.059748071e+02 1.059748071e+02 1.30 9.863772999e+01 9.863772999e+01 1.32 9.171257689e+01 9.171257689e+01 1.34 8.518923740e+01 8.518923740e+01 1.36 7.905532788e+01 7.905532788e+01 1.38 7.329674712e+01 7.329674712e+01 1.40 6.789815444e+01 6.789815444e+01 1.42 6.284337638e+01 6.284337638e+01 1.44 5.811574864e+01 5.811574864e+01 1.46 5.369839141e+01 5.369839141e+01 1.48 4.957444318e+01 4.957444318e+01 1.50 4.572726125e+01 4.572726125e+01 1.52 4.214057078e+01 4.214057078e+01 1.54 3.879857941e+01 3.879857941e+01 1.56 3.568606338e+01 3.568606338e+01 1.58 3.278843132e+01 3.278843132e+01 1.60 3.009178472e+01 3.009178472e+01 1.62 2.758291980e+01 2.758291980e+01 1.64 2.524931942e+01 2.524931942e+01 1.66 2.307915881e+01 2.307915881e+01 1.68 2.106130218e+01 2.106130218e+01 1.70 1.918529161e+01 1.918529161e+01 1.72 1.744132952e+01 1.744132952e+01 1.74 1.582025140e+01 1.582025140e+01 1.76 1.431349203e+01 1.431349203e+01 1.78 1.291305894e+01 1.291305894e+01 1.80 1.161150372e+01 1.161150372e+01 1.82 1.040188384e+01 1.040188384e+01 1.84 9.277733850e+00 9.277733850e+00 1.86 8.233038248e+00 8.233038248e+00 1.88 7.262205269e+00 7.262205269e+00 1.90 6.360041672e+00 6.360041672e+00 1.92 5.521728494e+00 5.521728494e+00 1.94 4.742797774e+00 4.742797774e+00 1.96 4.019108718e+00 4.019108718e+00 1.98 3.346820103e+00 3.346820103e+00 2.00 2.722367847e+00 2.722367847e+00 2.02 2.142446235e+00 2.142446235e+00 2.04 1.603998172e+00 1.603998172e+00 2.06 1.104261445e+00 1.104261445e+00 2.08 6.407004704e-01 6.407004704e-01 2.10 2.109680083e-01 2.109680083e-01 2.12 -1.871227613e-01 -1.871227613e-01 2.14 -5.556204630e-01 -5.556204630e-01 2.16 -8.964442284e-01 -8.964442284e-01 2.18 -1.211391762e+00 -1.211391762e+00 2.20 -1.502146800e+00 -1.502146800e+00 2.22 -1.770285369e+00 -1.770285369e+00 2.24 -2.017283164e+00 -2.017283164e+00 2.26 -2.244522357e+00 -2.244522357e+00 2.28 -2.453297438e+00 -2.453297438e+00 2.30 -2.644820694e+00 -2.644820694e+00 2.32 -2.820227356e+00 -2.820227356e+00 2.34 -2.980580417e+00 -2.980580417e+00 2.36 -3.126875166e+00 -3.126875166e+00 2.38 -3.260043436e+00 -3.260043436e+00 2.40 -3.380957591e+00 -3.380957591e+00 2.42 -3.490434260e+00 -3.490434260e+00 2.44 -3.589237856e+00 -3.589237856e+00 2.46 -3.678083878e+00 -3.678083878e+00 2.48 -3.757642523e+00 -3.757642523e+00 2.50 -3.828554932e+00 -3.828554932e+00 2.52 -3.891471527e+00 -3.891471527e+00 2.54 -3.947006495e+00 -3.947006495e+00 2.56 -3.995726525e+00 -3.995726525e+00 2.58 -4.038154444e+00 -4.038154444e+00 2.60 -4.074772573e+00 -4.074772573e+00 2.62 -4.106025839e+00 -4.106025839e+00 2.64 -4.132324650e+00 -4.132324650e+00 2.66 -4.154047565e+00 -4.154047565e+00 2.68 -4.171543763e+00 -4.171543763e+00 2.70 -4.185129602e+00 -4.185129602e+00 2.72 -4.195081767e+00 -4.195081767e+00 2.74 -4.201654317e+00 -4.201654317e+00 2.76 -4.205083200e+00 -4.205083200e+00 2.78 -4.205587638e+00 -4.205587638e+00 2.80 -4.203371403e+00 -4.203371403e+00 2.82 -4.198623990e+00 -4.198623990e+00 2.84 -4.191521678e+00 -4.191521678e+00 2.86 -4.182228521e+00 -4.182228521e+00 2.88 -4.170897235e+00 -4.170897235e+00 2.90 -4.157670037e+00 -4.157670037e+00 2.92 -4.142679403e+00 -4.142679403e+00 2.94 -4.126048780e+00 -4.126048780e+00 2.96 -4.107893252e+00 -4.107893252e+00 2.98 -4.088320149e+00 -4.088320149e+00 3.00 -4.067429627e+00 -4.067429627e+00 3.02 -4.045315194e+00 -4.045315194e+00 3.04 -4.022064208e+00 -4.022064208e+00 3.06 -3.997758326e+00 -3.997758326e+00 3.08 -3.972473925e+00 -3.972473925e+00 3.10 -3.946282484e+00 -3.946282484e+00 3.12 -3.919250937e+00 -3.919250937e+00 3.14 -3.891441997e+00 -3.891441997e+00 3.16 -3.862914457e+00 -3.862914457e+00 3.18 -3.833723466e+00 -3.833723466e+00 3.20 -3.803920787e+00 -3.803920787e+00 3.22 -3.773555036e+00 -3.773555036e+00 3.24 -3.742671905e+00 -3.742671905e+00 3.26 -3.711314376e+00 -3.711314376e+00 3.28 -3.679522919e+00 -3.679522919e+00 3.30 -3.647335685e+00 -3.647335685e+00 3.32 -3.614788689e+00 -3.614788689e+00 3.34 -3.581915993e+00 -3.581915993e+00 3.36 -3.548749882e+00 -3.548749882e+00 3.38 -3.515321048e+00 -3.515321048e+00 3.40 -3.481658766e+00 -3.481658766e+00 3.42 -3.447791089e+00 -3.447791089e+00 3.44 -3.413745035e+00 -3.413745035e+00 3.46 -3.379546795e+00 -3.379546795e+00 3.48 -3.345221949e+00 -3.345221949e+00 3.50 -3.310795683e+00 -3.310795683e+00 3.52 -3.276293035e+00 -3.276293035e+00 3.54 -3.241739131e+00 -3.241739131e+00 3.56 -3.207159437e+00 -3.207159437e+00 3.58 -3.172580012e+00 -3.172580012e+00 3.60 -3.138027741e+00 -3.138027741e+00 3.62 -3.103530560e+00 -3.103530560e+00 3.64 -3.069117641e+00 -3.069117641e+00 3.66 -3.034819522e+00 -3.034819522e+00 3.68 -3.000668169e+00 -3.000668169e+00 3.70 -2.966696944e+00 -2.966696944e+00 3.72 -2.932940456e+00 -2.932940456e+00 3.74 -2.899434285e+00 -2.899434285e+00 3.76 -2.866214552e+00 -2.866214552e+00 3.78 -2.833317358e+00 -2.833317358e+00 3.80 -2.800778067e+00 -2.800778067e+00 3.82 -2.768630485e+00 -2.768630485e+00 3.84 -2.736905963e+00 -2.736905963e+00 3.86 -2.705632469e+00 -2.705632469e+00 3.88 -2.674833703e+00 -2.674833703e+00 3.90 -2.644528309e+00 -2.644528309e+00 3.92 -2.614729266e+00 -2.614729266e+00 3.94 -2.585443480e+00 -2.585443480e+00 3.96 -2.556671642e+00 -2.556671642e+00 3.98 -2.528408352e+00 -2.528408352e+00 4.00 -2.500642487e+00 -2.500642487e+00 4.02 -2.473357803e+00 -2.473357803e+00 4.04 -2.446533704e+00 -2.446533704e+00 4.06 -2.420146126e+00 -2.420146126e+00 4.08 -2.394168459e+00 -2.394168459e+00 4.10 -2.368572474e+00 -2.368572474e+00 4.12 -2.343329169e+00 -2.343329169e+00 4.14 -2.318409525e+00 -2.318409525e+00 4.16 -2.293785134e+00 -2.293785134e+00 4.18 -2.269428701e+00 -2.269428701e+00 4.20 -2.245314413e+00 -2.245314413e+00 4.22 -2.221418205e+00 -2.221418205e+00 4.24 -2.197717928e+00 -2.197717928e+00 4.26 -2.173714161e+00 -2.173714161e+00 4.28 -2.139463170e+00 -2.139463170e+00 4.30 -2.060854936e+00 -2.060854936e+00 4.32 -1.880957934e+00 -1.880957934e+00 4.34 -1.795656671e+00 -1.795656671e+00 4.36 -1.773922764e+00 -1.773922764e+00 4.38 -1.752326691e+00 -1.752326691e+00 4.40 -1.730871543e+00 -1.730871543e+00 4.42 -1.709560293e+00 -1.709560293e+00 4.44 -1.688395768e+00 -1.688395768e+00 4.46 -1.667380643e+00 -1.667380643e+00 4.48 -1.646517429e+00 -1.646517429e+00 4.50 -1.625808482e+00 -1.625808482e+00 4.52 -1.605256003e+00 -1.605256003e+00 4.54 -1.584862043e+00 -1.584862043e+00 4.56 -1.564628511e+00 -1.564628511e+00 4.58 -1.544557177e+00 -1.544557177e+00 4.60 -1.524649676e+00 -1.524649676e+00 4.62 -1.504907518e+00 -1.504907518e+00 4.64 -1.485332087e+00 -1.485332087e+00 4.66 -1.465924647e+00 -1.465924647e+00 4.68 -1.446686351e+00 -1.446686351e+00 4.70 -1.427618239e+00 -1.427618239e+00 4.72 -1.408721244e+00 -1.408721244e+00 4.74 -1.389996200e+00 -1.389996200e+00 4.76 -1.371443839e+00 -1.371443839e+00 4.78 -1.353064801e+00 -1.353064801e+00 4.80 -1.334859632e+00 -1.334859632e+00 4.82 -1.316828793e+00 -1.316828793e+00 4.84 -1.298972658e+00 -1.298972658e+00 4.86 -1.281291520e+00 -1.281291520e+00 4.88 -1.263785595e+00 -1.263785595e+00 4.90 -1.246455021e+00 -1.246455021e+00 4.92 -1.226950810e+00 -1.226950810e+00 4.94 -1.175050840e+00 -1.175050840e+00 4.96 -1.006607657e+00 -1.006607657e+00 4.98 -5.843456460e-01 -5.843456460e-01 5.00 -7.045121599e-22 -7.042337726e-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