# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Ni-Al-Ti # implementation = 2017--Kim-Y-K--Ni-Al-Ti--LAMMPS--ipr1 # composition = Al3Ti # 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 2022-05-24 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 5.211950605e+02 nan nan 0.92 4.876262092e+02 nan nan 0.94 4.561047624e+02 nan nan 0.96 4.265098534e+02 nan nan 0.98 3.987275848e+02 5.152623648e+02 nan 1.00 3.726506340e+02 4.842650959e+02 nan 1.02 3.481778805e+02 4.550394489e+02 4.943677177e+02 1.04 3.252140546e+02 4.274870053e+02 4.656276057e+02 1.06 3.036694053e+02 4.015147111e+02 4.384676058e+02 1.08 2.834593867e+02 3.770345887e+02 4.128036161e+02 1.10 2.645043622e+02 3.539634641e+02 3.885559062e+02 1.12 2.467293251e+02 3.322227079e+02 3.656488949e+02 1.14 2.300636347e+02 3.117379912e+02 3.440109392e+02 1.16 2.144407676e+02 2.924390536e+02 3.235741335e+02 1.18 1.997980827e+02 2.742594836e+02 3.042741183e+02 1.20 1.860765992e+02 2.571365116e+02 2.860498995e+02 1.22 1.732207872e+02 2.410108125e+02 2.688436756e+02 1.24 1.611783703e+02 2.258263203e+02 2.526006740e+02 1.26 1.499001392e+02 2.115300513e+02 2.372689960e+02 1.28 1.393397756e+02 1.980719379e+02 2.227994685e+02 1.30 1.294536860e+02 1.854046703e+02 2.091455042e+02 1.32 1.202008452e+02 1.734835474e+02 1.962629681e+02 1.34 1.115426484e+02 1.622663349e+02 1.841100512e+02 1.36 1.034427717e+02 1.517131321e+02 1.726471505e+02 1.38 9.586704049e+01 1.417862448e+02 1.618367546e+02 1.40 8.878330535e+01 1.324500651e+02 1.516433359e+02 1.42 8.216132478e+01 1.236709587e+02 1.420332478e+02 1.44 7.597265480e+01 1.154171569e+02 1.329746268e+02 1.46 7.019054475e+01 1.076586550e+02 1.244373007e+02 1.48 6.478983896e+01 1.003671166e+02 1.163926999e+02 1.50 5.974688405e+01 9.351578213e+01 1.088137746e+02 1.52 5.503944154e+01 8.707938282e+01 1.016749158e+02 1.54 5.064660534e+01 8.103405943e+01 9.495187959e+01 1.56 4.654872407e+01 7.535728499e+01 8.862171667e+01 1.58 4.272732771e+01 7.002779199e+01 8.266270436e+01 1.60 3.916505851e+01 6.502550326e+01 7.705428260e+01 1.62 3.584560585e+01 6.033146676e+01 7.177699311e+01 1.64 3.275364478e+01 5.592779387e+01 6.681242180e+01 1.66 2.987477812e+01 5.179760089e+01 6.214314387e+01 1.68 2.719548194e+01 4.792495382e+01 5.775267207e+01 1.70 2.470305404e+01 4.429481615e+01 5.362540738e+01 1.72 2.238556553e+01 4.089299931e+01 4.974659226e+01 1.74 2.023181512e+01 3.770611602e+01 4.610226651e+01 1.76 1.823128609e+01 3.472153601e+01 4.267922513e+01 1.78 1.637410570e+01 3.192734420e+01 3.946497853e+01 1.80 1.465100699e+01 2.931230119e+01 3.644771481e+01 1.82 1.305329276e+01 2.686580580e+01 3.361626388e+01 1.84 1.157280168e+01 2.457785973e+01 3.096006350e+01 1.86 1.020187633e+01 2.243903417e+01 2.846912715e+01 1.88 8.933333080e+00 2.044043807e+01 2.613401342e+01 1.90 7.760433794e+00 1.857368834e+01 2.394579713e+01 1.92 6.676859112e+00 1.683088153e+01 2.189604189e+01 1.94 5.676683326e+00 1.520456713e+01 1.997677402e+01 1.96 4.754350718e+00 1.368772231e+01 1.818045800e+01 1.98 3.904653282e+00 1.227372804e+01 1.649997306e+01 2.00 3.122709744e+00 1.095634649e+01 1.492859099e+01 2.02 2.403945827e+00 9.729699761e+00 1.345995522e+01 2.04 1.744075664e+00 8.588249635e+00 1.208806089e+01 2.06 1.139084306e+00 7.526778574e+00 1.080723598e+01 2.08 5.852112686e-01 6.540371703e+00 9.612123520e+00 2.10 7.893503718e-02 5.624399763e+00 8.497664567e+00 2.12 -3.830415001e-01 4.774503051e+00 7.459082232e+00 2.14 -8.038047661e-01 3.986576219e+00 6.491866470e+00 2.16 -1.186243391e+00 3.256753898e+00 5.591759664e+00 2.18 -1.533060345e+00 2.581397153e+00 4.754743014e+00 2.20 -1.846784348e+00 1.957080653e+00 3.977023604e+00 2.22 -2.129780602e+00 1.380580556e+00 3.255022150e+00 2.24 -2.384260881e+00 8.488630909e-01 2.585361443e+00 2.26 -2.612293022e+00 3.590737346e-01 1.964855337e+00 2.28 -2.815809840e+00 -9.147298661e-02 1.390498364e+00 2.30 -2.996617522e+00 -5.053031285e-01 8.594558995e-01 2.32 -3.156403501e+00 -8.847924451e-01 3.690548120e-01 2.34 -3.296743870e+00 -1.232174973e+00 -8.322534509e-02 2.36 -3.419110342e+00 -1.549551148e+00 -4.997606968e-01 2.38 -3.524876792e+00 -1.838895482e+00 -8.827909743e-01 2.40 -3.615325402e+00 -2.102063782e+00 -1.234426989e+00 2.42 -3.691652440e+00 -2.340799993e+00 -1.556657739e+00 2.44 -3.754973677e+00 -2.556742645e+00 -1.851357124e+00 2.46 -3.806329487e+00 -2.751430935e+00 -2.120290286e+00 2.48 -3.846689627e+00 -2.926310483e+00 -2.365119642e+00 2.50 -3.876957733e+00 -3.082738748e+00 -2.587410569e+00 2.52 -3.897975531e+00 -3.221990147e+00 -2.788636785e+00 2.54 -3.910526803e+00 -3.345260889e+00 -2.970185457e+00 2.56 -3.915341101e+00 -3.453673530e+00 -3.133362017e+00 2.58 -3.913097230e+00 -3.548281270e+00 -3.279394722e+00 2.60 -3.904426529e+00 -3.630072020e+00 -3.409438984e+00 2.62 -3.889915933e+00 -3.699972221e+00 -3.524581436e+00 2.64 -3.870110861e+00 -3.758850454e+00 -3.625843807e+00 2.66 -3.845517913e+00 -3.807520856e+00 -3.714186571e+00 2.68 -3.816607404e+00 -3.846746318e+00 -3.790512399e+00 2.70 -3.783815746e+00 -3.877241524e+00 -3.855669430e+00 2.72 -3.747547668e+00 -3.899675806e+00 -3.910454359e+00 2.74 -3.708178309e+00 -3.914675833e+00 -3.955615356e+00 2.76 -3.666055176e+00 -3.922828156e+00 -3.991854829e+00 2.78 -3.621499975e+00 -3.924681595e+00 -4.019832034e+00 2.80 -3.574810333e+00 -3.920749504e+00 -4.040165542e+00 2.82 -3.526261407e+00 -3.911511891e+00 -4.053435569e+00 2.84 -3.476107393e+00 -3.897417425e+00 -4.060186185e+00 2.86 -3.424582935e+00 -3.878885325e+00 -4.060927389e+00 2.88 -3.371904452e+00 -3.856307141e+00 -4.056137085e+00 2.90 -3.318271375e+00 -3.830048427e+00 -4.046262931e+00 2.92 -3.263867303e+00 -3.800450325e+00 -4.031724107e+00 2.94 -3.208861092e+00 -3.767831052e+00 -4.012912962e+00 2.96 -3.153407863e+00 -3.732487298e+00 -3.990196589e+00 2.98 -3.097649960e+00 -3.694695550e+00 -3.963918302e+00 3.00 -3.041717829e+00 -3.654713333e+00 -3.934399031e+00 3.02 -2.985730851e+00 -3.612780379e+00 -3.901938643e+00 3.04 -2.929798122e+00 -3.569119740e+00 -3.866817189e+00 3.06 -2.874019169e+00 -3.523938804e+00 -3.829296075e+00 3.08 -2.818484637e+00 -3.477430256e+00 -3.789619176e+00 3.10 -2.763276915e+00 -3.429773064e+00 -3.748013879e+00 3.12 -2.708470727e+00 -3.381133281e+00 -3.704692073e+00 3.14 -2.654133689e+00 -3.331664880e+00 -3.659851084e+00 3.16 -2.600326820e+00 -3.281510513e+00 -3.613674546e+00 3.18 -2.547105019e+00 -3.230802231e+00 -3.566333241e+00 3.20 -2.494517521e+00 -3.179662162e+00 -3.517985872e+00 3.22 -2.442608307e+00 -3.128203146e+00 -3.468779805e+00 3.24 -2.391416499e+00 -3.076529330e+00 -3.418851766e+00 3.26 -2.340976717e+00 -3.024736733e+00 -3.368328491e+00 3.28 -2.291319424e+00 -2.972913772e+00 -3.317327351e+00 3.30 -2.242471231e+00 -2.921141756e+00 -3.265956926e+00 3.32 -2.194455200e+00 -2.869495354e+00 -3.214317564e+00 3.34 -2.147291106e+00 -2.818043033e+00 -3.162501887e+00 3.36 -2.100995696e+00 -2.766847465e+00 -3.110595286e+00 3.38 -2.055582923e+00 -2.715965916e+00 -3.058676377e+00 3.40 -2.011064161e+00 -2.665450606e+00 -3.006817431e+00 3.42 -1.967448409e+00 -2.615349050e+00 -2.955084784e+00 3.44 -1.924742477e+00 -2.565704374e+00 -2.903539217e+00 3.46 -1.882951163e+00 -2.516555616e+00 -2.852236318e+00 3.48 -1.842077407e+00 -2.467938005e+00 -2.801275044e+00 3.50 -1.802122445e+00 -2.419883222e+00 -2.751866101e+00 3.52 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-1.935225508e+00 3.88 -1.210358599e+00 -1.636885193e+00 -1.895358867e+00 3.90 -1.187315358e+00 -1.603014742e+00 -1.856162998e+00 3.92 -1.164987837e+00 -1.569877262e+00 -1.817636521e+00 3.94 -1.143359933e+00 -1.537467677e+00 -1.779777218e+00 3.96 -1.122415150e+00 -1.505780319e+00 -1.742582094e+00 3.98 -1.102136599e+00 -1.474808976e+00 -1.706047457e+00 4.00 -1.082507008e+00 -1.444546933e+00 -1.670168973e+00 4.02 -1.064072671e+00 -1.414987011e+00 -1.634941730e+00 4.04 -1.055095557e+00 -1.386121607e+00 -1.600360288e+00 4.06 -1.072810338e+00 -1.357942718e+00 -1.566418737e+00 4.08 -1.070853558e+00 -1.330441978e+00 -1.533110741e+00 4.10 -1.051736538e+00 -1.303610679e+00 -1.500429583e+00 4.12 -1.033471582e+00 -1.277439796e+00 -1.468368205e+00 4.14 -1.015490510e+00 -1.251920007e+00 -1.436919253e+00 4.16 -9.977872409e-01 -1.227041713e+00 -1.406075103e+00 4.18 -9.803562271e-01 -1.202795050e+00 -1.375827903e+00 4.20 -9.631924078e-01 -1.179169907e+00 -1.346169601e+00 4.22 -9.462911673e-01 -1.156155935e+00 -1.317091970e+00 4.24 -9.296482898e-01 -1.133742559e+00 -1.288586640e+00 4.26 -9.132599148e-01 -1.112070308e+00 -1.260645121e+00 4.28 -8.971224925e-01 -1.094247289e+00 -1.233258824e+00 4.30 -8.812327410e-01 -1.087773506e+00 -1.206419082e+00 4.32 -8.655876052e-01 -1.088746560e+00 -1.180117172e+00 4.34 -8.501842180e-01 -1.074574956e+00 -1.154344331e+00 4.36 -8.350198645e-01 -1.056713676e+00 -1.129091772e+00 4.38 -8.200919485e-01 -1.039287398e+00 -1.104350701e+00 4.40 -8.050805183e-01 -1.022281512e+00 -1.080112327e+00 4.42 -7.838185127e-01 -1.005681242e+00 -1.056367881e+00 4.44 -7.278845088e-01 -9.894716735e-01 -1.033108622e+00 4.46 -4.745754253e-01 -9.736377862e-01 -1.010325849e+00 4.48 -2.792017515e-01 -9.581644909e-01 -9.880109117e-01 4.50 -2.735485807e-01 -9.430366677e-01 -9.661552206e-01 4.52 -2.680086728e-01 -9.282392097e-01 -9.447502518e-01 4.54 -2.625797717e-01 -9.137570692e-01 -9.237875560e-01 4.56 -2.572596632e-01 -8.995753073e-01 -9.032587652e-01 4.58 -2.520461748e-01 -8.856791477e-01 -8.831555981e-01 4.60 -2.469371751e-01 -8.720540322e-01 -8.634698656e-01 4.62 -2.419305731e-01 -8.586856791e-01 -8.441934758e-01 4.64 -2.370243184e-01 -8.455601442e-01 -8.253184376e-01 4.66 -2.322163996e-01 -8.326638816e-01 -8.068368650e-01 4.68 -2.275048449e-01 -8.199838060e-01 -7.887409804e-01 4.70 -2.228877207e-01 -8.075073536e-01 -7.710231170e-01 4.72 -2.183631314e-01 -7.952225421e-01 -7.536757219e-01 4.74 -2.139292187e-01 -7.831180269e-01 -7.366913579e-01 4.76 -2.095841612e-01 -7.711831537e-01 -7.200627056e-01 4.78 -2.053261736e-01 -7.594080064e-01 -7.037825647e-01 4.80 -2.011535063e-01 -7.477834473e-01 -6.878438556e-01 4.82 -1.970644446e-01 -7.363011502e-01 -6.722396203e-01 4.84 -1.930573082e-01 -7.249536254e-01 -6.569630232e-01 4.86 -1.891304507e-01 -7.137342345e-01 -6.420073519e-01 4.88 -1.852822588e-01 -7.026371948e-01 -6.273660173e-01 4.90 -1.815111518e-01 -6.916575743e-01 -6.130325543e-01 4.92 -1.774021449e-01 -6.800148544e-01 -5.984561661e-01 4.94 -1.677291078e-01 -6.573968018e-01 -5.763895722e-01 4.96 -1.390498076e-01 -5.886187052e-01 -5.198072454e-01 4.98 -7.495579560e-02 -3.789862827e-01 -3.428634791e-01 5.00 -9.347525443e-23 -4.489101898e-22 -4.705744778e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 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