# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Ta # implementation = 2022--Fereidonnejad-R--Al-Ta--LAMMPS--ipr1 # composition = AlTa3 # 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 2022-10-04 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 1.061437798e+03 nan nan 0.92 1.001063725e+03 nan nan 0.94 9.440176354e+02 nan nan 0.96 8.901183560e+02 nan nan 0.98 8.391945195e+02 1.064117270e+03 nan 1.00 7.910840346e+02 1.007366424e+03 nan 1.02 7.456335855e+02 9.535672839e+02 1.019372353e+03 1.04 7.026981584e+02 9.025674590e+02 9.667324815e+02 1.06 6.621405940e+02 8.542224042e+02 9.167320518e+02 1.08 6.238311627e+02 8.083950177e+02 8.692401956e+02 1.10 5.876471647e+02 7.649552581e+02 8.241324905e+02 1.12 5.534725498e+02 7.237797819e+02 7.812906447e+02 1.14 5.211975588e+02 6.847515994e+02 7.406021979e+02 1.16 4.907183841e+02 6.477597482e+02 7.019602350e+02 1.18 4.619368478e+02 6.126989829e+02 6.652631151e+02 1.20 4.347600982e+02 5.794694822e+02 6.304142131e+02 1.22 4.091003220e+02 5.479765688e+02 5.973216735e+02 1.24 3.848744719e+02 5.181304460e+02 5.658981768e+02 1.26 3.620040097e+02 4.898459459e+02 5.360607167e+02 1.28 3.404146618e+02 4.630422916e+02 5.077303882e+02 1.30 3.200361898e+02 4.376428713e+02 4.808321866e+02 1.32 3.008021713e+02 4.135750237e+02 4.552948153e+02 1.34 2.826497945e+02 3.907698352e+02 4.310505037e+02 1.36 2.655196622e+02 3.691619466e+02 4.080348340e+02 1.38 2.493556076e+02 3.486893701e+02 3.861865759e+02 1.40 2.341045196e+02 3.292933159e+02 3.654475297e+02 1.42 2.197161769e+02 3.109180274e+02 3.457623775e+02 1.44 2.061430922e+02 2.935106251e+02 3.270785406e+02 1.46 1.933403639e+02 2.770209581e+02 3.093460451e+02 1.48 1.812655363e+02 2.614014641e+02 2.925173934e+02 1.50 1.698784666e+02 2.466070352e+02 2.765474415e+02 1.52 1.591412005e+02 2.325948922e+02 2.613932837e+02 1.54 1.490178527e+02 2.193244641e+02 2.470141420e+02 1.56 1.394744953e+02 2.067572743e+02 2.333712605e+02 1.58 1.304790516e+02 1.948568332e+02 2.204278065e+02 1.60 1.220011957e+02 1.835885348e+02 2.081487745e+02 1.62 1.140122574e+02 1.729195604e+02 1.965008970e+02 1.64 1.064851325e+02 1.628187859e+02 1.854525578e+02 1.66 9.939419801e+01 1.532566948e+02 1.749737108e+02 1.68 9.271523126e+01 1.442052949e+02 1.650358022e+02 1.70 8.642533429e+01 1.356380401e+02 1.556116970e+02 1.72 8.050286175e+01 1.275297553e+02 1.466756085e+02 1.74 7.492735286e+01 1.198565661e+02 1.382030318e+02 1.76 6.967946706e+01 1.125958314e+02 1.301706801e+02 1.78 6.474092309e+01 1.057260799e+02 1.225564248e+02 1.80 6.009444144e+01 9.922694971e+01 1.153392380e+02 1.82 5.572368984e+01 9.307913107e+01 1.084991380e+02 1.84 5.161323174e+01 8.726431203e+01 1.020171372e+02 1.86 4.774847758e+01 8.176512699e+01 9.587519350e+01 1.88 4.411563867e+01 7.656510782e+01 9.005616277e+01 1.90 4.070168361e+01 7.164863754e+01 8.454375479e+01 1.92 3.749429704e+01 6.700090641e+01 7.932249078e+01 1.94 3.448184062e+01 6.260787020e+01 7.437766315e+01 1.96 3.165331616e+01 5.845621070e+01 6.969529728e+01 1.98 2.899833072e+01 5.453329828e+01 6.526211520e+01 2.00 2.650706362e+01 5.082715622e+01 6.106550095e+01 2.02 2.417023520e+01 4.732642714e+01 5.709346784e+01 2.04 2.197907735e+01 4.402034092e+01 5.333462711e+01 2.06 1.992530556e+01 4.089868444e+01 4.977815834e+01 2.08 1.800109254e+01 3.795177279e+01 4.641378120e+01 2.10 1.619904327e+01 3.517042201e+01 4.323172860e+01 2.12 1.451217135e+01 3.254592320e+01 4.022272126e+01 2.14 1.293387672e+01 3.007001806e+01 3.737794344e+01 2.16 1.145792452e+01 2.773487553e+01 3.468901993e+01 2.18 1.007842513e+01 2.553306983e+01 3.214799414e+01 2.20 8.789815306e+00 2.345755948e+01 2.974730731e+01 2.22 7.586840317e+00 2.150166744e+01 2.747977874e+01 2.24 6.464537065e+00 1.965906237e+01 2.533858697e+01 2.26 5.418218123e+00 1.792374074e+01 2.331725196e+01 2.28 4.443456649e+00 1.629000988e+01 2.140961805e+01 2.30 3.536072107e+00 1.475247202e+01 1.960983788e+01 2.32 2.692116779e+00 1.330600899e+01 1.791235703e+01 2.34 1.907863005e+00 1.194576781e+01 1.631189943e+01 2.36 1.179791120e+00 1.066714704e+01 1.480345356e+01 2.38 5.045780474e-01 9.465783759e+00 1.338225919e+01 2.40 -1.209134851e-01 8.337541287e+00 1.204379498e+01 2.42 -6.996451386e-01 7.278497491e+00 1.078376650e+01 2.44 -1.234412605e+00 6.284933725e+00 9.598094981e+00 2.46 -1.727854720e+00 5.353324343e+00 8.482906545e+00 2.48 -2.182462079e+00 4.480326729e+00 7.434522019e+00 2.50 -2.600585182e+00 3.662771862e+00 6.449447220e+00 2.52 -2.984442137e+00 2.897655374e+00 5.524363755e+00 2.54 -3.336125940e+00 2.182129042e+00 4.656120239e+00 2.56 -3.657611354e+00 1.513492751e+00 3.841723988e+00 2.58 -3.950761422e+00 8.891747146e-01 3.078333104e+00 2.60 -4.217333612e+00 3.066466908e-01 2.363248950e+00 2.62 -4.458985638e+00 -2.362279877e-01 1.693909016e+00 2.64 -4.677274986e+00 -7.415939137e-01 1.067880126e+00 2.66 -4.873620685e+00 -1.211603007e+00 4.828519815e-01 2.68 -5.049486717e+00 -1.648213979e+00 -6.336895602e-02 2.70 -5.206228048e+00 -2.053283286e+00 -5.728653030e-01 2.72 -5.345023971e+00 -2.428570395e+00 -1.047614285e+00 2.74 -5.467479579e+00 -2.775742771e+00 -1.489492991e+00 2.76 -5.578155093e+00 -3.096380628e+00 -1.900283384e+00 2.78 -5.673461239e+00 -3.391981415e+00 -2.281677041e+00 2.80 -5.751159008e+00 -3.663964078e+00 -2.635279667e+00 2.82 -5.816111321e+00 -3.913673105e+00 -2.962615393e+00 2.84 -5.869184196e+00 -4.142382357e+00 -3.265137836e+00 2.86 -5.911301328e+00 -4.351298705e+00 -3.544609323e+00 2.88 -5.943479447e+00 -4.541565479e+00 -3.803231375e+00 2.90 -5.965679303e+00 -4.714265734e+00 -4.039543763e+00 2.92 -5.978870382e+00 -4.870425359e+00 -4.255742253e+00 2.94 -5.983798605e+00 -5.011016013e+00 -4.453322824e+00 2.96 -5.981064408e+00 -5.136957917e+00 -4.633341868e+00 2.98 -5.971232441e+00 -5.249122503e+00 -4.796801654e+00 3.00 -5.954833555e+00 -5.348334921e+00 -4.944653033e+00 3.02 -5.932366690e+00 -5.435356594e+00 -5.077798011e+00 3.04 -5.904300651e+00 -5.510676926e+00 -5.197092201e+00 3.06 -5.871075787e+00 -5.574894079e+00 -5.303347134e+00 3.08 -5.833105584e+00 -5.629698831e+00 -5.397332478e+00 3.10 -5.790778165e+00 -5.675077032e+00 -5.479778131e+00 3.12 -5.744457704e+00 -5.711608603e+00 -5.551376211e+00 3.14 -5.694485772e+00 -5.739854799e+00 -5.612782957e+00 3.16 -5.641182601e+00 -5.760346554e+00 -5.664620520e+00 3.18 -5.584848279e+00 -5.773586038e+00 -5.707478681e+00 3.20 -5.525763881e+00 -5.780048142e+00 -5.741916469e+00 3.22 -5.464192541e+00 -5.780181875e+00 -5.768463708e+00 3.24 -5.400380453e+00 -5.774411699e+00 -5.787622481e+00 3.26 -5.334557830e+00 -5.763138791e+00 -5.799868530e+00 3.28 -5.266939805e+00 -5.746742239e+00 -5.805652571e+00 3.30 -5.197727274e+00 -5.725580179e+00 -5.805401558e+00 3.32 -5.127107709e+00 -5.699990874e+00 -5.799519879e+00 3.34 -5.055255908e+00 -5.670293734e+00 -5.788390486e+00 3.36 -4.982334718e+00 -5.636790290e+00 -5.772375982e+00 3.38 -4.908495705e+00 -5.599765107e+00 -5.751819641e+00 3.40 -4.833879800e+00 -5.559486664e+00 -5.727046382e+00 3.42 -4.758617895e+00 -5.516208178e+00 -5.698363701e+00 3.44 -4.682831419e+00 -5.470168388e+00 -5.666062542e+00 3.46 -4.606632870e+00 -5.421592304e+00 -5.630418139e+00 3.48 -4.530126327e+00 -5.370691909e+00 -5.591579872e+00 3.50 -4.453407928e+00 -5.317666833e+00 -5.547063889e+00 3.52 -4.376566319e+00 -5.262704984e+00 -5.490590996e+00 3.54 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-4.448609235e+00 3.90 -2.968545205e+00 -4.032135487e+00 -4.385913308e+00 3.92 -2.899423162e+00 -3.964285749e+00 -4.323275605e+00 3.94 -2.830894834e+00 -3.896576674e+00 -4.260761418e+00 3.96 -2.762960327e+00 -3.829047521e+00 -4.198431834e+00 3.98 -2.695618091e+00 -3.761734052e+00 -4.136343952e+00 4.00 -2.628865084e+00 -3.694668708e+00 -4.074551086e+00 4.02 -2.559429316e+00 -3.627880788e+00 -4.013102962e+00 4.04 -2.446447674e+00 -3.561396610e+00 -3.952045895e+00 4.06 -2.215155439e+00 -3.495239665e+00 -3.891422970e+00 4.08 -1.892193308e+00 -3.429430775e+00 -3.831274203e+00 4.10 -1.856219951e+00 -3.363988233e+00 -3.771636694e+00 4.12 -1.829842015e+00 -3.298927945e+00 -3.712544779e+00 4.14 -1.803745607e+00 -3.234263573e+00 -3.654030165e+00 4.16 -1.777901113e+00 -3.170006665e+00 -3.596122065e+00 4.18 -1.752280423e+00 -3.106166788e+00 -3.538847318e+00 4.20 -1.726857288e+00 -3.042751665e+00 -3.482230505e+00 4.22 -1.701607653e+00 -2.979767304e+00 -3.426294063e+00 4.24 -1.676509966e+00 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