# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Ni # implementation = 2025--Sharifi-H--Cu-Ti-Ni--LAMMPS--ipr1 # composition = Cu2NiTi # 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 6.075361351e+02 6.075361351e+02 1.00 5.826116843e+02 5.826116843e+02 1.02 5.569779723e+02 5.569779723e+02 1.04 5.306354466e+02 5.306354466e+02 1.06 5.037098536e+02 5.037098536e+02 1.08 4.763997406e+02 4.763997406e+02 1.10 4.489387160e+02 4.489387160e+02 1.12 4.215690721e+02 4.215690721e+02 1.14 3.945239925e+02 3.945239925e+02 1.16 3.680162089e+02 3.680162089e+02 1.18 3.422314173e+02 3.422314173e+02 1.20 3.173251393e+02 3.173251393e+02 1.22 2.934220326e+02 2.934220326e+02 1.24 2.706168610e+02 2.706168610e+02 1.26 2.489765540e+02 2.489765540e+02 1.28 2.285429193e+02 2.285429193e+02 1.30 2.093356756e+02 2.093356756e+02 1.32 1.913555913e+02 1.913555913e+02 1.34 1.745875750e+02 1.745875750e+02 1.36 1.590035910e+02 1.590035910e+02 1.38 1.445653459e+02 1.445653459e+02 1.40 1.312267008e+02 1.312267008e+02 1.42 1.189357993e+02 1.189357993e+02 1.44 1.076369119e+02 1.076369119e+02 1.46 9.727200258e+01 9.727200258e+01 1.48 8.778204084e+01 8.778204084e+01 1.50 7.910807695e+01 7.910807695e+01 1.52 7.119210608e+01 7.119210608e+01 1.54 6.397774580e+01 6.397774580e+01 1.56 5.741075060e+01 5.741075060e+01 1.58 5.143938735e+01 5.143938735e+01 1.60 4.601469499e+01 4.601469499e+01 1.62 4.109064076e+01 4.109064076e+01 1.64 3.662419516e+01 3.662419516e+01 1.66 3.257534368e+01 3.257534368e+01 1.68 2.890704726e+01 2.890704726e+01 1.70 2.558516239e+01 2.558516239e+01 1.72 2.257833075e+01 2.257833075e+01 1.74 1.985784774e+01 1.985784774e+01 1.76 1.739751573e+01 1.739751573e+01 1.78 1.517348834e+01 1.517348834e+01 1.80 1.316410842e+01 1.316410842e+01 1.82 1.134970970e+01 1.134970970e+01 1.84 9.712382739e+00 9.712382739e+00 1.86 8.235769802e+00 8.235769802e+00 1.88 6.904925994e+00 6.904925994e+00 1.90 5.706213932e+00 5.706213932e+00 1.92 4.627204634e+00 4.627204634e+00 1.94 3.656583869e+00 3.656583869e+00 1.96 2.784064249e+00 2.784064249e+00 1.98 2.000302344e+00 2.000302344e+00 2.00 1.296818087e+00 1.296818087e+00 2.02 6.659160185e-01 6.659160185e-01 2.04 1.006144332e-01 1.006144332e-01 2.06 -4.054186662e-01 -4.054186662e-01 2.08 -8.579239758e-01 -8.579239758e-01 2.10 -1.262104261e+00 -1.262104261e+00 2.12 -1.622672902e+00 -1.622672902e+00 2.14 -1.943898232e+00 -1.943898232e+00 2.16 -2.229643981e+00 -2.229643981e+00 2.18 -2.483406081e+00 -2.483406081e+00 2.20 -2.708346291e+00 -2.708346291e+00 2.22 -2.907322836e+00 -2.907322836e+00 2.24 -3.082922077e+00 -3.082922077e+00 2.26 -3.237488345e+00 -3.237488345e+00 2.28 -3.373137441e+00 -3.373137441e+00 2.30 -3.491706317e+00 -3.491706317e+00 2.32 -3.594689823e+00 -3.594689823e+00 2.34 -3.683432557e+00 -3.683432557e+00 2.36 -3.759168579e+00 -3.759168579e+00 2.38 -3.823030404e+00 -3.823030404e+00 2.40 -3.876057248e+00 -3.876057248e+00 2.42 -3.919202634e+00 -3.919202634e+00 2.44 -3.953341374e+00 -3.953341374e+00 2.46 -3.979275981e+00 -3.979275981e+00 2.48 -3.997742582e+00 -3.997742582e+00 2.50 -4.009416337e+00 -4.009416337e+00 2.52 -4.014916422e+00 -4.014916422e+00 2.54 -4.014810472e+00 -4.014810472e+00 2.56 -4.009618044e+00 -4.009618044e+00 2.58 -3.999815232e+00 -3.999815232e+00 2.60 -3.985838602e+00 -3.985838602e+00 2.62 -3.968088432e+00 -3.968088432e+00 2.64 -3.946931702e+00 -3.946931702e+00 2.66 -3.922704835e+00 -3.922704835e+00 2.68 -3.895716213e+00 -3.895716213e+00 2.70 -3.866248494e+00 -3.866248494e+00 2.72 -3.834560740e+00 -3.834560740e+00 2.74 -3.800890367e+00 -3.800890367e+00 2.76 -3.765454939e+00 -3.765454939e+00 2.78 -3.728453817e+00 -3.728453817e+00 2.80 -3.690069671e+00 -3.690069671e+00 2.82 -3.650469869e+00 -3.650469869e+00 2.84 -3.609807748e+00 -3.609807748e+00 2.86 -3.568223790e+00 -3.568223790e+00 2.88 -3.525846693e+00 -3.525846693e+00 2.90 -3.482794355e+00 -3.482794355e+00 2.92 -3.439174779e+00 -3.439174779e+00 2.94 -3.395086904e+00 -3.395086904e+00 2.96 -3.350621361e+00 -3.350621361e+00 2.98 -3.305861173e+00 -3.305861173e+00 3.00 -3.260882395e+00 -3.260882395e+00 3.02 -3.215754700e+00 -3.215754700e+00 3.04 -3.170541911e+00 -3.170541911e+00 3.06 -3.125302500e+00 -3.125302500e+00 3.08 -3.080090033e+00 -3.080090033e+00 3.10 -3.034953588e+00 -3.034953588e+00 3.12 -2.989938126e+00 -2.989938126e+00 3.14 -2.945084846e+00 -2.945084846e+00 3.16 -2.900431490e+00 -2.900431490e+00 3.18 -2.856012646e+00 -2.856012646e+00 3.20 -2.811860000e+00 -2.811860000e+00 3.22 -2.768002588e+00 -2.768002588e+00 3.24 -2.724467010e+00 -2.724467010e+00 3.26 -2.681277639e+00 -2.681277639e+00 3.28 -2.638456798e+00 -2.638456798e+00 3.30 -2.596024933e+00 -2.596024933e+00 3.32 -2.554000767e+00 -2.554000767e+00 3.34 -2.512401437e+00 -2.512401437e+00 3.36 -2.471242619e+00 -2.471242619e+00 3.38 -2.430538649e+00 -2.430538649e+00 3.40 -2.390302626e+00 -2.390302626e+00 3.42 -2.350546501e+00 -2.350546501e+00 3.44 -2.311281170e+00 -2.311281170e+00 3.46 -2.272516545e+00 -2.272516545e+00 3.48 -2.234261628e+00 -2.234261628e+00 3.50 -2.196524567e+00 -2.196524567e+00 3.52 -2.159312714e+00 -2.159312714e+00 3.54 -2.122632668e+00 -2.122632668e+00 3.56 -2.086490324e+00 -2.086490324e+00 3.58 -2.050890900e+00 -2.050890900e+00 3.60 -2.015838971e+00 -2.015838971e+00 3.62 -1.981338492e+00 -1.981338492e+00 3.64 -1.947392815e+00 -1.947392815e+00 3.66 -1.914004703e+00 -1.914004703e+00 3.68 -1.881176338e+00 -1.881176338e+00 3.70 -1.848909323e+00 -1.848909323e+00 3.72 -1.817204679e+00 -1.817204679e+00 3.74 -1.786062837e+00 -1.786062837e+00 3.76 -1.755483625e+00 -1.755483625e+00 3.78 -1.725466251e+00 -1.725466251e+00 3.80 -1.696009278e+00 -1.696009278e+00 3.82 -1.667110599e+00 -1.667110599e+00 3.84 -1.638767397e+00 -1.638767397e+00 3.86 -1.610976116e+00 -1.610976116e+00 3.88 -1.583732415e+00 -1.583732415e+00 3.90 -1.557031119e+00 -1.557031119e+00 3.92 -1.530866179e+00 -1.530866179e+00 3.94 -1.505230614e+00 -1.505230614e+00 3.96 -1.480116461e+00 -1.480116461e+00 3.98 -1.455514725e+00 -1.455514725e+00 4.00 -1.431415331e+00 -1.431415331e+00 4.02 -1.407807076e+00 -1.407807076e+00 4.04 -1.384677593e+00 -1.384677593e+00 4.06 -1.362013321e+00 -1.362013321e+00 4.08 -1.339799494e+00 -1.339799494e+00 4.10 -1.318020135e+00 -1.318020135e+00 4.12 -1.296658085e+00 -1.296658085e+00 4.14 -1.275695041e+00 -1.275695041e+00 4.16 -1.255111638e+00 -1.255111638e+00 4.18 -1.234887550e+00 -1.234887550e+00 4.20 -1.215001631e+00 -1.215001631e+00 4.22 -1.195432099e+00 -1.195432099e+00 4.24 -1.176156750e+00 -1.176156750e+00 4.26 -1.157177027e+00 -1.157177027e+00 4.28 -1.138929241e+00 -1.138929241e+00 4.30 -1.122292113e+00 -1.122292113e+00 4.32 -1.105817380e+00 -1.105817380e+00 4.34 -1.087108972e+00 -1.087108972e+00 4.36 -1.068324018e+00 -1.068324018e+00 4.38 -1.049668168e+00 -1.049668168e+00 4.40 -1.031141391e+00 -1.031141391e+00 4.42 -1.012746011e+00 -1.012746011e+00 4.44 -9.944865051e-01 -9.944865051e-01 4.46 -9.763692224e-01 -9.763692224e-01 4.48 -9.584020631e-01 -9.584020631e-01 4.50 -9.405941097e-01 -9.405941097e-01 4.52 -9.229552424e-01 -9.229552424e-01 4.54 -9.054957527e-01 -9.054957527e-01 4.56 -8.882259747e-01 -8.882259747e-01 4.58 -8.711559492e-01 -8.711559492e-01 4.60 -8.542951342e-01 -8.542951342e-01 4.62 -8.376521709e-01 -8.376521709e-01 4.64 -8.212347094e-01 -8.212347094e-01 4.66 -8.050492956e-01 -8.050492956e-01 4.68 -7.891013170e-01 -7.891013170e-01 4.70 -7.733949996e-01 -7.733949996e-01 4.72 -7.579334499e-01 -7.579334499e-01 4.74 -7.427187306e-01 -7.427187306e-01 4.76 -7.277519614e-01 -7.277519614e-01 4.78 -7.130334332e-01 -7.130334332e-01 4.80 -6.985627295e-01 -6.985627295e-01 4.82 -6.843388441e-01 -6.843388441e-01 4.84 -6.703602925e-01 -6.703602925e-01 4.86 -6.566252119e-01 -6.566252119e-01 4.88 -6.431314462e-01 -6.431314462e-01 4.90 -6.298766180e-01 -6.298766180e-01 4.92 -6.154515697e-01 -6.154515697e-01 4.94 -5.820478969e-01 -5.820478969e-01 4.96 -4.835481345e-01 -4.835481345e-01 4.98 -2.621930108e-01 -2.621930108e-01 5.00 -1.441413211e-22 -1.440421656e-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