# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Lee-J-S-Ko-W-S-Grabowski-B--Nb-Ni-Ti # implementation = 2022--Lee-J-S--Nb-Ni-Ti--LAMMPS--ipr1 # composition = Nb2NiTi # 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 2026-08-31 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 3.297885580e+02 3.297885580e+02 1.00 3.121740915e+02 3.121740915e+02 1.02 2.954189281e+02 2.954189281e+02 1.04 2.794833146e+02 2.794833146e+02 1.06 2.643292665e+02 2.643292665e+02 1.08 2.499204919e+02 2.499204919e+02 1.10 2.362223174e+02 2.362223174e+02 1.12 2.232016184e+02 2.232016184e+02 1.14 2.108267516e+02 2.108267516e+02 1.16 1.990674905e+02 1.990674905e+02 1.18 1.878949646e+02 1.878949646e+02 1.20 1.772815998e+02 1.772815998e+02 1.22 1.672010626e+02 1.672010626e+02 1.24 1.576282061e+02 1.576282061e+02 1.26 1.485390181e+02 1.485390181e+02 1.28 1.399105723e+02 1.399105723e+02 1.30 1.317209805e+02 1.317209805e+02 1.32 1.239493476e+02 1.239493476e+02 1.34 1.165757283e+02 1.165757283e+02 1.36 1.095810854e+02 1.095810854e+02 1.38 1.029472503e+02 1.029472503e+02 1.40 9.665688483e+01 9.665688483e+01 1.42 9.069344484e+01 9.069344484e+01 1.44 8.504114534e+01 8.504114534e+01 1.46 7.968492710e+01 7.968492710e+01 1.48 7.461042467e+01 7.461042467e+01 1.50 6.980393571e+01 6.980393571e+01 1.52 6.525239173e+01 6.525239173e+01 1.54 6.094332998e+01 6.094332998e+01 1.56 5.686486654e+01 5.686486654e+01 1.58 5.300567066e+01 5.300567066e+01 1.60 4.935494004e+01 4.935494004e+01 1.62 4.590237731e+01 4.590237731e+01 1.64 4.263816740e+01 4.263816740e+01 1.66 3.955295596e+01 3.955295596e+01 1.68 3.663782867e+01 3.663782867e+01 1.70 3.388429143e+01 3.388429143e+01 1.72 3.128425144e+01 3.128425144e+01 1.74 2.882999905e+01 2.882999905e+01 1.76 2.651419045e+01 2.651419045e+01 1.78 2.432983101e+01 2.432983101e+01 1.80 2.227025951e+01 2.227025951e+01 1.82 2.032913285e+01 2.032913285e+01 1.84 1.850041159e+01 1.850041159e+01 1.86 1.677834605e+01 1.677834605e+01 1.88 1.515746300e+01 1.515746300e+01 1.90 1.363255300e+01 1.363255300e+01 1.92 1.219865823e+01 1.219865823e+01 1.94 1.085106090e+01 1.085106090e+01 1.96 9.585272126e+00 9.585272126e+00 1.98 8.397021357e+00 8.397021357e+00 2.00 7.282246212e+00 7.282246212e+00 2.02 6.237082813e+00 6.237082813e+00 2.04 5.257856519e+00 5.257856519e+00 2.06 4.341073083e+00 4.341073083e+00 2.08 3.483410218e+00 3.483410218e+00 2.10 2.681709510e+00 2.681709510e+00 2.12 1.932968724e+00 1.932968724e+00 2.14 1.234334445e+00 1.234334445e+00 2.16 5.830950415e-01 5.830950415e-01 2.18 -2.332603390e-02 -2.332603390e-02 2.20 -5.873766555e-01 -5.873766555e-01 2.22 -1.111382142e+00 -1.111382142e+00 2.24 -1.597551083e+00 -1.597551083e+00 2.26 -2.047980920e+00 -2.047980920e+00 2.28 -2.464663257e+00 -2.464663257e+00 2.30 -2.849488928e+00 -2.849488928e+00 2.32 -3.204252845e+00 -3.204252845e+00 2.34 -3.530658609e+00 -3.530658609e+00 2.36 -3.830322909e+00 -3.830322909e+00 2.38 -4.104779732e+00 -4.104779732e+00 2.40 -4.355484361e+00 -4.355484361e+00 2.42 -4.583817194e+00 -4.583817194e+00 2.44 -4.791087390e+00 -4.791087390e+00 2.46 -4.978536335e+00 -4.978536335e+00 2.48 -5.147340957e+00 -5.147340957e+00 2.50 -5.298616879e+00 -5.298616879e+00 2.52 -5.433421420e+00 -5.433421420e+00 2.54 -5.552756470e+00 -5.552756470e+00 2.56 -5.657571216e+00 -5.657571216e+00 2.58 -5.749225273e+00 -5.749225273e+00 2.60 -5.832496871e+00 -5.832496871e+00 2.62 -5.902002860e+00 -5.902002860e+00 2.64 -5.957035710e+00 -5.957035710e+00 2.66 -6.001595779e+00 -6.001595779e+00 2.68 -6.036366440e+00 -6.036366440e+00 2.70 -6.061994179e+00 -6.061994179e+00 2.72 -6.079090443e+00 -6.079090443e+00 2.74 -6.088233397e+00 -6.088233397e+00 2.76 -6.089969603e+00 -6.089969603e+00 2.78 -6.084815613e+00 -6.084815613e+00 2.80 -6.073259489e+00 -6.073259489e+00 2.82 -6.055762242e+00 -6.055762242e+00 2.84 -6.032759213e+00 -6.032759213e+00 2.86 -6.004661378e+00 -6.004661378e+00 2.88 -5.971856593e+00 -5.971856593e+00 2.90 -5.934710774e+00 -5.934710774e+00 2.92 -5.893569031e+00 -5.893569031e+00 2.94 -5.848756732e+00 -5.848756732e+00 2.96 -5.800580524e+00 -5.800580524e+00 2.98 -5.749329301e+00 -5.749329301e+00 3.00 -5.695275127e+00 -5.695275127e+00 3.02 -5.639422000e+00 -5.639422000e+00 3.04 -5.591192052e+00 -5.591192052e+00 3.06 -5.553781648e+00 -5.553781648e+00 3.08 -5.490593332e+00 -5.490593332e+00 3.10 -5.425283378e+00 -5.425283378e+00 3.12 -5.358513762e+00 -5.358513762e+00 3.14 -5.290460414e+00 -5.290460414e+00 3.16 -5.221288364e+00 -5.221288364e+00 3.18 -5.151152319e+00 -5.151152319e+00 3.20 -5.080197216e+00 -5.080197216e+00 3.22 -5.008558747e+00 -5.008558747e+00 3.24 -4.936363853e+00 -4.936363853e+00 3.26 -4.863731202e+00 -4.863731202e+00 3.28 -4.790771633e+00 -4.790771633e+00 3.30 -4.717588585e+00 -4.717588585e+00 3.32 -4.644278502e+00 -4.644278502e+00 3.34 -4.570931214e+00 -4.570931214e+00 3.36 -4.497630303e+00 -4.497630303e+00 3.38 -4.424453449e+00 -4.424453449e+00 3.40 -4.351472759e+00 -4.351472759e+00 3.42 -4.278755075e+00 -4.278755075e+00 3.44 -4.206362272e+00 -4.206362272e+00 3.46 -4.134351540e+00 -4.134351540e+00 3.48 -4.062775644e+00 -4.062775644e+00 3.50 -3.991683179e+00 -3.991683179e+00 3.52 -3.921118812e+00 -3.921118812e+00 3.54 -3.851123503e+00 -3.851123503e+00 3.56 -3.781734722e+00 -3.781734722e+00 3.58 -3.712986652e+00 -3.712986652e+00 3.60 -3.644910385e+00 -3.644910385e+00 3.62 -3.577534098e+00 -3.577534098e+00 3.64 -3.510883233e+00 -3.510883233e+00 3.66 -3.444980656e+00 -3.444980656e+00 3.68 -3.379846816e+00 -3.379846816e+00 3.70 -3.315499888e+00 -3.315499888e+00 3.72 -3.251955916e+00 -3.251955916e+00 3.74 -3.189228944e+00 -3.189228944e+00 3.76 -3.127331138e+00 -3.127331138e+00 3.78 -3.066272907e+00 -3.066272907e+00 3.80 -3.006063013e+00 -3.006063013e+00 3.82 -2.946708679e+00 -2.946708679e+00 3.84 -2.888215687e+00 -2.888215687e+00 3.86 -2.830588470e+00 -2.830588470e+00 3.88 -2.773830209e+00 -2.773830209e+00 3.90 -2.717942908e+00 -2.717942908e+00 3.92 -2.662927481e+00 -2.662927481e+00 3.94 -2.608783825e+00 -2.608783825e+00 3.96 -2.555510891e+00 -2.555510891e+00 3.98 -2.503106749e+00 -2.503106749e+00 4.00 -2.451568657e+00 -2.451568657e+00 4.02 -2.400893117e+00 -2.400893117e+00 4.04 -2.351075930e+00 -2.351075930e+00 4.06 -2.302112256e+00 -2.302112256e+00 4.08 -2.253996657e+00 -2.253996657e+00 4.10 -2.206723148e+00 -2.206723148e+00 4.12 -2.160285242e+00 -2.160285242e+00 4.14 -2.114675990e+00 -2.114675990e+00 4.16 -2.069888024e+00 -2.069888024e+00 4.18 -2.025913592e+00 -2.025913592e+00 4.20 -1.982744592e+00 -1.982744592e+00 4.22 -1.940372609e+00 -1.940372609e+00 4.24 -1.898788941e+00 -1.898788941e+00 4.26 -1.857330605e+00 -1.857330605e+00 4.28 -1.802773397e+00 -1.802773397e+00 4.30 -1.697932783e+00 -1.697932783e+00 4.32 -1.524738570e+00 -1.524738570e+00 4.34 -1.448461973e+00 -1.448461973e+00 4.36 -1.417383055e+00 -1.417383055e+00 4.38 -1.386901218e+00 -1.386901218e+00 4.40 -1.357008179e+00 -1.357008179e+00 4.42 -1.327695598e+00 -1.327695598e+00 4.44 -1.298955093e+00 -1.298955093e+00 4.46 -1.270778252e+00 -1.270778252e+00 4.48 -1.243156642e+00 -1.243156642e+00 4.50 -1.216081822e+00 -1.216081822e+00 4.52 -1.189545347e+00 -1.189545347e+00 4.54 -1.163538786e+00 -1.163538786e+00 4.56 -1.138053721e+00 -1.138053721e+00 4.58 -1.113081760e+00 -1.113081760e+00 4.60 -1.088614544e+00 -1.088614544e+00 4.62 -1.064643751e+00 -1.064643751e+00 4.64 -1.041161103e+00 -1.041161103e+00 4.66 -1.018158373e+00 -1.018158373e+00 4.68 -9.956273906e-01 -9.956273906e-01 4.70 -9.735600428e-01 -9.735600428e-01 4.72 -9.519482824e-01 -9.519482824e-01 4.74 -9.307841306e-01 -9.307841306e-01 4.76 -9.100596806e-01 -9.100596806e-01 4.78 -8.897671008e-01 -8.897671008e-01 4.80 -8.698986382e-01 -8.698986382e-01 4.82 -8.504466210e-01 -8.504466210e-01 4.84 -8.314034609e-01 -8.314034609e-01 4.86 -8.127616555e-01 -8.127616555e-01 4.88 -7.945137902e-01 -7.945137902e-01 4.90 -7.766525397e-01 -7.766525397e-01 4.92 -7.577771769e-01 -7.577771769e-01 4.94 -7.202185715e-01 -7.202185715e-01 4.96 -6.152051172e-01 -6.152051172e-01 4.98 -3.598473737e-01 -3.598473737e-01 5.00 -3.313774478e-22 -3.312246540e-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 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