# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Huang-S-Xiong-Y-Ma-S-et-al--Ni-Al-Co-Ti # implementation = 2024--Huang-S--Ni-Al-Co-Ti--LAMMPS--ipr1 # composition = AlCo # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 4.135303698e+02 4.135303698e+02 nan nan 0.80 nan nan nan nan 3.800115789e+02 3.800115789e+02 nan nan 0.82 nan nan nan nan 3.496687301e+02 3.496687301e+02 nan nan 0.84 nan nan nan nan 3.221470420e+02 3.221470420e+02 nan nan 0.86 nan nan nan nan 2.971378289e+02 2.971378289e+02 nan nan 0.88 nan nan nan nan 2.743717402e+02 2.743717402e+02 nan nan 0.90 4.142544117e+02 4.142544117e+02 nan nan 2.536130874e+02 2.536130874e+02 nan nan 0.92 3.797223531e+02 3.797223531e+02 nan nan 2.346550760e+02 2.346550760e+02 nan nan 0.94 3.485606040e+02 3.485606040e+02 nan nan 2.173157793e+02 2.173157793e+02 nan nan 0.96 3.203844230e+02 3.203844230e+02 nan nan 2.014109503e+02 2.014109503e+02 nan nan 0.98 2.936958149e+02 2.936958149e+02 5.249469476e+02 5.249469476e+02 1.860137941e+02 1.860137941e+02 nan nan 1.00 2.681179820e+02 2.681179820e+02 4.801008160e+02 4.801008160e+02 1.709411679e+02 1.709411679e+02 5.600094778e+02 5.600094778e+02 1.02 2.439498015e+02 2.439498015e+02 4.374272204e+02 4.374272204e+02 1.564546938e+02 1.564546938e+02 5.162126155e+02 5.162126155e+02 1.04 2.213570516e+02 2.213570516e+02 3.973606325e+02 3.973606325e+02 1.427207333e+02 1.427207333e+02 4.748547818e+02 4.748547818e+02 1.06 2.004121515e+02 2.004121515e+02 3.601251316e+02 3.601251316e+02 1.298366241e+02 1.298366241e+02 4.354434002e+02 4.354434002e+02 1.08 1.811217069e+02 1.811217069e+02 3.257952519e+02 3.257952519e+02 1.178491073e+02 1.178491073e+02 3.982419379e+02 3.982419379e+02 1.10 1.634471398e+02 1.634471398e+02 2.943417001e+02 2.943417001e+02 1.067685605e+02 1.067685605e+02 3.634586426e+02 3.634586426e+02 1.12 1.473200078e+02 1.473200078e+02 2.656654264e+02 2.656654264e+02 9.657985275e+01 9.657985275e+01 3.311773706e+02 3.311773706e+02 1.14 1.326532883e+02 1.326532883e+02 2.396227966e+02 2.396227966e+02 8.725053624e+01 8.725053624e+01 3.013936397e+02 3.013936397e+02 1.16 1.193495995e+02 1.193495995e+02 2.160439903e+02 2.160439903e+02 7.873697896e+01 7.873697896e+01 2.740419326e+02 2.740419326e+02 1.18 1.073070730e+02 1.073070730e+02 1.947462452e+02 1.947462452e+02 7.098890371e+01 7.098890371e+01 2.490161998e+02 2.490161998e+02 1.20 9.642349826e+01 9.642349826e+01 1.755432204e+02 1.755432204e+02 6.395270695e+01 6.395270695e+01 2.261851211e+02 2.261851211e+02 1.22 8.659917827e+01 8.659917827e+01 1.582514490e+02 1.582514490e+02 5.757384327e+01 5.757384327e+01 2.054033256e+02 2.054033256e+02 1.24 7.773881198e+01 7.773881198e+01 1.426946239e+02 1.426946239e+02 5.179849955e+01 5.179849955e+01 1.865195167e+02 1.865195167e+02 1.26 6.975265877e+01 6.975265877e+01 1.287062902e+02 1.287062902e+02 4.657473377e+01 4.657473377e+01 1.693822399e+02 1.693822399e+02 1.28 6.255717921e+01 6.255717921e+01 1.161313766e+02 1.161313766e+02 4.185321202e+01 4.185321202e+01 1.538438650e+02 1.538438650e+02 1.30 5.607530212e+01 5.607530212e+01 1.048268980e+02 1.048268980e+02 3.758764972e+01 3.758764972e+01 1.397632293e+02 1.397632293e+02 1.32 5.023642754e+01 5.023642754e+01 9.466207499e+01 9.466207499e+01 3.373503587e+01 3.373503587e+01 1.270072836e+02 1.270072836e+02 1.34 4.497625021e+01 4.497625021e+01 8.551805702e+01 8.551805702e+01 3.025570180e+01 3.025570180e+01 1.154520067e+02 1.154520067e+02 1.36 4.023646661e+01 4.023646661e+01 7.728738727e+01 7.728738727e+01 2.711328169e+01 2.711328169e+01 1.049827925e+02 1.049827925e+02 1.38 3.596440897e+01 3.596440897e+01 6.987330787e+01 6.987330787e+01 2.427459813e+01 2.427459813e+01 9.549446115e+01 9.549446115e+01 1.40 3.211264173e+01 3.211264173e+01 6.318898071e+01 6.318898071e+01 2.170950076e+01 2.170950076e+01 8.689101347e+01 8.689101347e+01 1.42 2.863854333e+01 2.863854333e+01 5.715667459e+01 5.715667459e+01 1.939067647e+01 1.939067647e+01 7.908520775e+01 7.908520775e+01 1.44 2.550388822e+01 2.550388822e+01 5.170695338e+01 5.170695338e+01 1.729344488e+01 1.729344488e+01 7.199803561e+01 7.199803561e+01 1.46 2.267439905e+01 2.267439905e+01 4.677789140e+01 4.677789140e+01 1.539555027e+01 1.539555027e+01 6.555814946e+01 6.555814946e+01 1.48 2.011924598e+01 2.011924598e+01 4.231432948e+01 4.231432948e+01 1.367695600e+01 1.367695600e+01 5.970126602e+01 5.970126602e+01 1.50 1.781069136e+01 1.781069136e+01 3.826718107e+01 3.826718107e+01 1.211964637e+01 1.211964637e+01 5.436956989e+01 5.436956989e+01 1.52 1.572380494e+01 1.572380494e+01 3.459279386e+01 3.459279386e+01 1.070743946e+01 1.070743946e+01 4.951112700e+01 4.951112700e+01 1.54 1.383619763e+01 1.383619763e+01 3.125236640e+01 3.125236640e+01 9.425811904e+00 9.425811904e+00 4.507931570e+01 4.507931570e+01 1.56 1.212777539e+01 1.212777539e+01 2.821141989e+01 2.821141989e+01 8.261736838e+00 8.261736838e+00 4.103231171e+01 4.103231171e+01 1.58 1.058051346e+01 1.058051346e+01 2.543932282e+01 2.543932282e+01 7.203535490e+00 7.203535490e+00 3.733261636e+01 3.733261636e+01 1.60 9.178249798e+00 9.178249798e+00 2.290886417e+01 2.290886417e+01 6.240741408e+00 6.240741408e+00 3.394662191e+01 3.394662191e+01 1.62 7.906497774e+00 7.906497774e+00 2.059587260e+01 2.059587260e+01 5.363977497e+00 5.363977497e+00 3.084421507e+01 3.084421507e+01 1.64 6.752276706e+00 6.752276706e+00 1.847887718e+01 1.847887718e+01 4.564844812e+00 4.564844812e+00 2.799841689e+01 2.799841689e+01 1.66 5.703958603e+00 5.703958603e+00 1.653880539e+01 1.653880539e+01 3.835822123e+00 3.835822123e+00 2.538505700e+01 2.538505700e+01 1.68 4.751130504e+00 4.751130504e+00 1.475871535e+01 1.475871535e+01 3.170175772e+00 3.170175772e+00 2.298248057e+01 2.298248057e+01 1.70 3.884470525e+00 3.884470525e+00 1.312355809e+01 1.312355809e+01 2.561878588e+00 2.561878588e+00 2.077128502e+01 2.077128502e+01 1.72 3.095636476e+00 3.095636476e+00 1.161996670e+01 1.161996670e+01 2.005537115e+00 2.005537115e+00 1.873408393e+01 1.873408393e+01 1.74 2.377166087e+00 2.377166087e+00 1.023606949e+01 1.023606949e+01 1.496326485e+00 1.496326485e+00 1.685529600e+01 1.685529600e+01 1.76 1.722387273e+00 1.722387273e+00 8.961323942e+00 8.961323942e+00 1.029931923e+00 1.029931923e+00 1.512095622e+01 1.512095622e+01 1.78 1.125337698e+00 1.125337698e+00 7.786349478e+00 7.786349478e+00 6.024963664e-01 6.024963664e-01 1.351854721e+01 1.351854721e+01 1.80 5.806926546e-01 5.806926546e-01 6.702732296e+00 6.702732296e+00 2.105735638e-01 2.105735638e-01 1.203684877e+01 1.203684877e+01 1.82 8.370017095e-02 8.370017095e-02 5.702902233e+00 5.702902233e+00 -1.489140791e-01 -1.489140791e-01 1.066580321e+01 1.066580321e+01 1.84 -3.698771722e-01 -3.698771722e-01 4.780050905e+00 4.780050905e+00 -4.787132474e-01 -4.787132474e-01 9.396395263e+00 9.396395263e+00 1.86 -7.838145485e-01 -7.838145485e-01 3.928058299e+00 3.928058299e+00 -7.812736097e-01 -7.812736097e-01 8.220544647e+00 8.220544647e+00 1.88 -1.161472014e+00 -1.161472014e+00 3.141426270e+00 3.141426270e+00 -1.058778319e+00 -1.058778319e+00 7.131009920e+00 7.131009920e+00 1.90 -1.505836842e+00 -1.505836842e+00 2.415218481e+00 2.415218481e+00 -1.313171375e+00 -1.313171375e+00 6.121302462e+00 6.121302462e+00 1.92 -1.819561726e+00 -1.819561726e+00 1.745005887e+00 1.745005887e+00 -1.546182292e+00 -1.546182292e+00 5.185609293e+00 5.185609293e+00 1.94 -2.104999258e+00 -2.104999258e+00 1.126817260e+00 1.126817260e+00 -1.759348330e+00 -1.759348330e+00 4.318723763e+00 4.318723763e+00 1.96 -2.364233007e+00 -2.364233007e+00 5.570942520e-01 5.570942520e-01 -1.954034514e+00 -1.954034514e+00 3.515983112e+00 3.515983112e+00 1.98 -2.599106006e+00 -2.599106006e+00 3.264722793e-02 3.264722793e-02 -2.131451972e+00 -2.131451972e+00 2.773200398e+00 2.773200398e+00 2.00 -2.811266463e+00 -2.811266463e+00 -4.494154098e-01 -4.494154098e-01 -2.292687797e+00 -2.292687797e+00 2.086558971e+00 2.086558971e+00 2.02 -3.002243555e+00 -3.002243555e+00 -8.917919076e-01 -8.917919076e-01 -2.438755016e+00 -2.438755016e+00 1.452495974e+00 1.452495974e+00 2.04 -3.173473237e+00 -3.173473237e+00 -1.297023105e+00 -1.297023105e+00 -2.570609265e+00 -2.570609265e+00 8.676632285e-01 8.676632285e-01 2.06 -3.326303898e+00 -3.326303898e+00 -1.667501448e+00 -1.667501448e+00 -2.689152077e+00 -2.689152077e+00 3.289151918e-01 3.289151918e-01 2.08 -3.462001488e+00 -3.462001488e+00 -2.005479244e+00 -2.005479244e+00 -2.795233842e+00 -2.795233842e+00 -1.667022669e-01 -1.667022669e-01 2.10 -3.581754359e+00 -3.581754359e+00 -2.313076489e+00 -2.313076489e+00 -2.889656622e+00 -2.889656622e+00 -6.219625947e-01 -6.219625947e-01 2.12 -3.686677818e+00 -3.686677818e+00 -2.592288244e+00 -2.592288244e+00 -2.973176795e+00 -2.973176795e+00 -1.039468765e+00 -1.039468765e+00 2.14 -3.777818417e+00 -3.777818417e+00 -2.844991635e+00 -2.844991635e+00 -3.046508133e+00 -3.046508133e+00 -1.421663016e+00 -1.421663016e+00 2.16 -3.856158007e+00 -3.856158007e+00 -3.072952470e+00 -3.072952470e+00 -3.110328765e+00 -3.110328765e+00 -1.770836130e+00 -1.770836130e+00 2.18 -3.922617541e+00 -3.922617541e+00 -3.277831488e+00 -3.277831488e+00 -3.165260310e+00 -3.165260310e+00 -2.089136296e+00 -2.089136296e+00 2.20 -3.978060669e+00 -3.978060669e+00 -3.461190279e+00 -3.461190279e+00 -3.211904704e+00 -3.211904704e+00 -2.378579400e+00 -2.378579400e+00 2.22 -4.023297127e+00 -4.023297127e+00 -3.624496880e+00 -3.624496880e+00 -3.250826219e+00 -3.250826219e+00 -2.641061261e+00 -2.641061261e+00 2.24 -4.059085919e+00 -4.059085919e+00 -3.769131058e+00 -3.769131058e+00 -3.282555214e+00 -3.282555214e+00 -2.878365559e+00 -2.878365559e+00 2.26 -4.086138326e+00 -4.086138326e+00 -3.896389320e+00 -3.896389320e+00 -3.307591277e+00 -3.307591277e+00 -3.092170156e+00 -3.092170156e+00 2.28 -4.105120735e+00 -4.105120735e+00 -4.007489638e+00 -4.007489638e+00 -3.326404921e+00 -3.326404921e+00 -3.284053047e+00 -3.284053047e+00 2.30 -4.116657306e+00 -4.116657306e+00 -4.103575913e+00 -4.103575913e+00 -3.339439176e+00 -3.339439176e+00 -3.455498000e+00 -3.455498000e+00 2.32 -4.121332485e+00 -4.121332485e+00 -4.185722210e+00 -4.185722210e+00 -3.347111109e+00 -3.347111109e+00 -3.607899889e+00 -3.607899889e+00 2.34 -4.119693369e+00 -4.119693369e+00 -4.254936744e+00 -4.254936744e+00 -3.349813250e+00 -3.349813250e+00 -3.742569735e+00 -3.742569735e+00 2.36 -4.112251937e+00 -4.112251937e+00 -4.312165654e+00 -4.312165654e+00 -3.347914949e+00 -3.347914949e+00 -3.860739472e+00 -3.860739472e+00 2.38 -4.099487150e+00 -4.099487150e+00 -4.358296571e+00 -4.358296571e+00 -3.341763655e+00 -3.341763655e+00 -3.963566462e+00 -3.963566462e+00 2.40 -4.081846928e+00 -4.081846928e+00 -4.394161986e+00 -4.394161986e+00 -3.331686126e+00 -3.331686126e+00 -4.052137745e+00 -4.052137745e+00 2.42 -4.059750013e+00 -4.059750013e+00 -4.420542433e+00 -4.420542433e+00 -3.317989575e+00 -3.317989575e+00 -4.127474074e+00 -4.127474074e+00 2.44 -4.033587726e+00 -4.033587726e+00 -4.438169495e+00 -4.438169495e+00 -3.300962754e+00 -3.300962754e+00 -4.190533714e+00 -4.190533714e+00 2.46 -4.003725615e+00 -4.003725615e+00 -4.447728646e+00 -4.447728646e+00 -3.280876977e+00 -3.280876977e+00 -4.242216038e+00 -4.242216038e+00 2.48 -3.970505016e+00 -3.970505016e+00 -4.449861932e+00 -4.449861932e+00 -3.257987088e+00 -3.257987088e+00 -4.283364924e+00 -4.283364924e+00 2.50 -3.934244515e+00 -3.934244515e+00 -4.445170504e+00 -4.445170504e+00 -3.232532383e+00 -3.232532383e+00 -4.314771960e+00 -4.314771960e+00 2.52 -3.895241330e+00 -3.895241330e+00 -4.434217011e+00 -4.434217011e+00 -3.204737472e+00 -3.204737472e+00 -4.337179474e+00 -4.337179474e+00 2.54 -3.853772607e+00 -3.853772607e+00 -4.417527857e+00 -4.417527857e+00 -3.174813100e+00 -3.174813100e+00 -4.351283393e+00 -4.351283393e+00 2.56 -3.810096648e+00 -3.810096648e+00 -4.395595336e+00 -4.395595336e+00 -3.142956943e+00 -3.142956943e+00 -4.357735945e+00 -4.357735945e+00 2.58 -3.764454058e+00 -3.764454058e+00 -4.368879641e+00 -4.368879641e+00 -3.112006065e+00 -3.112006065e+00 -4.357148209e+00 -4.357148209e+00 2.60 -3.717068831e+00 -3.717068831e+00 -4.337810767e+00 -4.337810767e+00 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