# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Oliveira-D-S-Cotta-M-A--Ga-As-Au # implementation = 2021--Oliveira-D-S--Ga-As-Au--LAMMPS--ipr1 # composition = AsAu2Ga # 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 nan nan 1.00 nan nan 1.02 nan nan 1.04 -2.640987259e+09 -2.640987259e+09 1.06 -2.242352210e+09 -2.242352210e+09 1.08 -1.888503340e+09 -1.888503340e+09 1.10 -1.617766576e+09 -1.617766576e+09 1.12 -1.370981712e+09 -1.370981712e+09 1.14 -1.157078042e+09 -1.157078042e+09 1.16 -9.880333025e+08 -9.880333025e+08 1.18 -8.109572615e+08 -8.109572615e+08 1.20 -6.558172482e+08 -6.558169928e+08 1.22 -5.199005004e+08 -5.199005004e+08 1.24 -3.964858239e+08 -3.964858239e+08 1.26 -2.939425415e+08 -2.939425415e+08 1.28 -2.140631647e+08 -2.140631647e+08 1.30 -1.492681779e+08 -1.492681779e+08 1.32 -1.002561801e+08 -1.002561801e+08 1.34 -6.424329439e+07 -6.424329439e+07 1.36 -4.127837545e+07 -4.127837545e+07 1.38 -2.330720619e+07 -2.330720619e+07 1.40 -1.189853519e+07 -1.189853519e+07 1.42 -5.301167916e+06 -5.301167916e+06 1.44 -1.977781915e+06 -1.977781915e+06 1.46 -6.643955537e+05 -6.643955537e+05 1.48 -1.208845512e+05 -1.208845512e+05 1.50 -2.242476075e+03 -2.242476075e+03 1.52 6.455599873e+01 6.455599873e+01 1.54 5.842578275e+01 5.842578275e+01 1.56 5.273269626e+01 5.273269626e+01 1.58 4.746391937e+01 4.746391937e+01 1.60 4.260625639e+01 4.260625639e+01 1.62 3.796339848e+01 3.796339848e+01 1.64 3.364702314e+01 3.364702314e+01 1.66 2.972410746e+01 2.972410746e+01 1.68 2.602295964e+01 2.602295964e+01 1.70 2.260653352e+01 2.260653352e+01 1.72 1.945726093e+01 1.945726093e+01 1.74 1.665724858e+01 1.665724858e+01 1.76 1.425384336e+01 1.425384336e+01 1.78 1.182137591e+01 1.182137591e+01 1.80 9.609425843e+00 9.609425843e+00 1.82 7.604635499e+00 7.604635499e+00 1.84 5.833252612e+00 5.833252612e+00 1.86 4.203665994e+00 4.203665994e+00 1.88 2.743241455e+00 2.743241455e+00 1.90 1.437109567e+00 1.437109567e+00 1.92 2.703414040e-01 2.703414040e-01 1.94 -7.712518670e-01 -7.712518670e-01 1.96 -1.697269604e+00 -1.697269604e+00 1.98 -2.515703270e+00 -2.515703270e+00 2.00 -3.126421500e+00 -3.126423404e+00 2.02 -3.689519559e+00 -3.689519559e+00 2.04 -4.229468143e+00 -4.229468143e+00 2.06 -4.690176408e+00 -4.690176408e+00 2.08 -5.078924091e+00 -5.078924091e+00 2.10 -5.402506900e+00 -5.402506900e+00 2.12 -5.667701102e+00 -5.667701102e+00 2.14 -5.799321870e+00 -5.799321870e+00 2.16 -5.960584047e+00 -5.960584047e+00 2.18 -6.077827324e+00 -6.077827324e+00 2.20 -6.157814145e+00 -6.157814145e+00 2.22 -6.207478526e+00 -6.207478526e+00 2.24 -6.233210904e+00 -6.233210904e+00 2.26 -6.238928354e+00 -6.238928354e+00 2.28 -6.227848848e+00 -6.227848848e+00 2.30 -6.203200810e+00 -6.203200810e+00 2.32 -6.167328684e+00 -6.167328684e+00 2.34 -6.041338439e+00 -6.041338439e+00 2.36 -5.984642832e+00 -5.984642832e+00 2.38 -5.918785587e+00 -5.918785587e+00 2.40 -5.714381330e+00 -5.714381330e+00 2.42 -5.629626554e+00 -5.629626554e+00 2.44 -5.535689110e+00 -5.535689110e+00 2.46 -5.433612242e+00 -5.433612242e+00 2.48 -5.324461828e+00 -5.324461828e+00 2.50 -5.209388349e+00 -5.209388349e+00 2.52 -5.089704123e+00 -5.089704123e+00 2.54 -4.966739722e+00 -4.966739722e+00 2.56 -4.841825715e+00 -4.841825715e+00 2.58 -4.716292672e+00 -4.716292672e+00 2.60 -4.571502233e+00 -4.571502233e+00 2.62 -4.448112152e+00 -4.448112152e+00 2.64 -4.327004119e+00 -4.327004119e+00 2.66 -4.209129302e+00 -4.209129302e+00 2.68 -4.094853299e+00 -4.094853299e+00 2.70 -3.984350385e+00 -3.984350385e+00 2.72 -3.877638834e+00 -3.877638834e+00 2.74 -3.774472422e+00 -3.774472422e+00 2.76 -3.674578474e+00 -3.674578474e+00 2.78 -3.577684316e+00 -3.577684316e+00 2.80 -3.488826466e+00 -3.488826466e+00 2.82 -3.405454692e+00 -3.405454692e+00 2.84 -3.349691059e+00 -3.349691059e+00 2.86 -3.294070669e+00 -3.294070669e+00 2.88 -3.291151372e+00 -3.291151372e+00 2.90 -3.284283588e+00 -3.284283588e+00 2.92 -3.273162330e+00 -3.273162330e+00 2.94 -3.257610682e+00 -3.257610682e+00 2.96 -3.238136124e+00 -3.238136124e+00 2.98 -3.215446896e+00 -3.215446896e+00 3.00 -3.179728814e+00 -3.179728814e+00 3.02 -3.141578763e+00 -3.141578763e+00 3.04 -3.110680076e+00 -3.110680076e+00 3.06 -3.077906887e+00 -3.077906887e+00 3.08 -3.043823622e+00 -3.043823622e+00 3.10 -3.008915454e+00 -3.008915454e+00 3.12 -2.973233625e+00 -2.973233625e+00 3.14 -2.806591157e+00 -2.806591157e+00 3.16 -2.767505386e+00 -2.767505386e+00 3.18 -2.726493815e+00 -2.726493815e+00 3.20 -2.684306844e+00 -2.684306844e+00 3.22 -2.642021319e+00 -2.642021319e+00 3.24 -2.600470271e+00 -2.600470271e+00 3.26 -2.560261296e+00 -2.560261296e+00 3.28 -2.521548353e+00 -2.521548353e+00 3.30 -2.483860782e+00 -2.483860782e+00 3.32 -2.446900391e+00 -2.446900391e+00 3.34 -2.410411195e+00 -2.410411195e+00 3.36 -2.374167338e+00 -2.374167338e+00 3.38 -2.337969286e+00 -2.337969286e+00 3.40 -2.301634637e+00 -2.301634637e+00 3.42 -2.264985220e+00 -2.264985220e+00 3.44 -2.227927993e+00 -2.227927993e+00 3.46 -2.190560460e+00 -2.190560460e+00 3.48 -2.153020481e+00 -2.153020481e+00 3.50 -2.115469310e+00 -2.115469310e+00 3.52 -2.078139036e+00 -2.078139036e+00 3.54 -2.041275755e+00 -2.041275755e+00 3.56 -2.005119986e+00 -2.005119986e+00 3.58 -1.969941111e+00 -1.969941111e+00 3.60 -1.936005163e+00 -1.936005163e+00 3.62 -1.903535816e+00 -1.903535816e+00 3.64 -1.872719683e+00 -1.872719683e+00 3.66 -1.843707965e+00 -1.843707965e+00 3.68 -1.757891738e+00 -1.757891738e+00 3.70 -1.730894162e+00 -1.730894162e+00 3.72 -1.705023341e+00 -1.705023341e+00 3.74 -1.680248296e+00 -1.680248296e+00 3.76 -1.656510265e+00 -1.656510265e+00 3.78 -1.633731752e+00 -1.633731752e+00 3.80 -1.611857625e+00 -1.611857625e+00 3.82 -1.590807479e+00 -1.590807479e+00 3.84 -1.570003580e+00 -1.570003580e+00 3.86 -1.548812200e+00 -1.548812200e+00 3.88 -1.526823081e+00 -1.526823081e+00 3.90 -1.503808698e+00 -1.503808698e+00 3.92 -1.479677434e+00 -1.479677434e+00 3.94 -1.454408142e+00 -1.454408142e+00 3.96 -1.428034677e+00 -1.428034677e+00 3.98 -1.400626360e+00 -1.400626360e+00 4.00 -1.372267491e+00 -1.372267491e+00 4.02 -1.343041224e+00 -1.343041224e+00 4.04 -1.313017022e+00 -1.313017022e+00 4.06 -1.282240948e+00 -1.282240948e+00 4.08 -1.250728186e+00 -1.250728186e+00 4.10 -1.218457199e+00 -1.218457199e+00 4.12 -1.185380240e+00 -1.185380240e+00 4.14 -1.151532528e+00 -1.151532528e+00 4.16 -1.117001308e+00 -1.117001308e+00 4.18 -1.081880130e+00 -1.081880130e+00 4.20 -1.046267366e+00 -1.046267366e+00 4.22 -1.010265090e+00 -1.010265090e+00 4.24 -9.739780644e-01 -9.739780644e-01 4.26 -9.375128374e-01 -9.375128374e-01 4.28 -9.009769346e-01 -9.009769346e-01 4.30 -8.644781505e-01 -8.644781505e-01 4.32 -8.281239257e-01 -8.281239257e-01 4.34 -7.920629884e-01 -7.920629884e-01 4.36 -7.566021986e-01 -7.566021986e-01 4.38 -7.221071089e-01 -7.221071089e-01 4.40 -6.889680224e-01 -6.889680224e-01 4.42 -6.575952265e-01 -6.575952265e-01 4.44 -6.284132310e-01 -6.284132310e-01 4.46 -6.018540166e-01 -6.018540166e-01 4.48 -5.783305780e-01 -5.783305780e-01 4.50 -5.579724240e-01 -5.579724240e-01 4.52 -5.406701796e-01 -5.406701796e-01 4.54 -5.262703050e-01 -5.262703050e-01 4.56 -5.145857653e-01 -5.145857653e-01 4.58 -5.054017719e-01 -5.054017719e-01 4.60 -4.984812907e-01 -4.984812907e-01 4.62 -4.935702321e-01 -4.935702321e-01 4.64 -4.904022516e-01 -4.904022516e-01 4.66 -4.887031097e-01 -4.887031097e-01 4.68 -4.881945512e-01 -4.881945512e-01 4.70 -4.885976785e-01 -4.885976785e-01 4.72 -4.896358021e-01 -4.896358021e-01 4.74 -4.910367654e-01 -4.910367654e-01 4.76 -4.925379677e-01 -4.925379677e-01 4.78 -4.938951193e-01 -4.938951193e-01 4.80 -4.948731883e-01 -4.948731883e-01 4.82 -4.952435179e-01 -4.952435179e-01 4.84 -4.947870575e-01 -4.947870575e-01 4.86 -4.934290422e-01 -4.934290422e-01 4.88 -4.912638356e-01 -4.912638356e-01 4.90 -4.883925314e-01 -4.883925314e-01 4.92 -4.849128015e-01 -4.849128015e-01 4.94 -4.809190176e-01 -4.809190176e-01 4.96 -4.765023797e-01 -4.765023797e-01 4.98 -4.717510594e-01 -4.717510594e-01 5.00 -4.667503685e-01 -4.667503685e-01 5.02 -4.615829570e-01 -4.615829570e-01 5.04 -4.563290503e-01 -4.563290503e-01 5.06 -4.510667285e-01 -4.510667285e-01 5.08 -4.458722540e-01 -4.458722540e-01 5.10 -4.408204484e-01 -4.408204484e-01 5.12 -4.359629992e-01 -4.359629992e-01 5.14 -4.312133278e-01 -4.312133278e-01 5.16 -4.265952100e-01 -4.265952100e-01 5.18 -4.222992896e-01 -4.222992896e-01 5.20 -3.421402581e-01 -3.421402581e-01 5.22 -3.361594237e-01 -3.361594237e-01 5.24 -3.324358171e-01 -3.324358171e-01 5.26 -3.308353365e-01 -3.308353365e-01 5.28 -3.310895934e-01 -3.310895934e-01 5.30 -3.328374478e-01 -3.328374478e-01 5.32 -3.356665073e-01 -3.356665073e-01 5.34 -3.391512661e-01 -3.391512661e-01 5.36 -3.428855505e-01 -3.428855505e-01 5.38 -3.465078120e-01 -3.465078120e-01 5.40 -3.497185785e-01 -3.497185785e-01 5.42 -3.522900311e-01 -3.522900311e-01 5.44 -3.540682238e-01 -3.540682238e-01 5.46 -3.549689032e-01 -3.549689032e-01 5.48 -3.549682126e-01 -3.549682126e-01 5.50 -3.540897897e-01 -3.540897897e-01 5.52 -3.523898736e-01 -3.523898736e-01 5.54 -3.499420411e-01 -3.499420411e-01 5.56 -3.468230839e-01 -3.468230839e-01 5.58 -3.431013232e-01 -3.431013232e-01 5.60 -3.388465903e-01 -3.388465903e-01 5.62 -3.341666711e-01 -3.341666711e-01 5.64 -3.291578326e-01 -3.291578326e-01 5.66 -3.238992437e-01 -3.238992437e-01 5.68 -3.184592424e-01 -3.184592424e-01 5.70 -3.128997685e-01 -3.128997685e-01 5.72 -3.072793789e-01 -3.072793789e-01 5.74 -3.016551928e-01 -3.016551928e-01 5.76 -2.960840528e-01 -2.960840528e-01 5.78 -2.906231205e-01 -2.906231205e-01 5.80 -2.853302515e-01 -2.853302515e-01 5.82 -2.802639173e-01 -2.802639173e-01 5.84 -2.754830958e-01 -2.754830958e-01 5.86 -2.710471709e-01 -2.710471709e-01 5.88 -2.670158394e-01 -2.670158394e-01 5.90 -2.634489653e-01 -2.634489653e-01 5.92 -2.604064091e-01 -2.604064091e-01 5.94 -2.579479269e-01 -2.579479269e-01 5.96 -2.561330384e-01 -2.561330384e-01 5.98 -2.550208689e-01 -2.550208689e-01 6.00 -1.284239799e-01 -1.245251010e-01