# 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 = 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 2025-07-01 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 4.034878384e+02 nan nan 0.92 3.731301496e+02 nan nan 0.94 3.452926660e+02 nan nan 0.96 3.197631724e+02 nan nan 0.98 2.963403575e+02 3.939413689e+02 nan 1.00 2.748363363e+02 3.668522269e+02 nan 1.02 2.550777912e+02 3.418957539e+02 3.770302441e+02 1.04 2.368932090e+02 3.188505007e+02 3.521715309e+02 1.06 2.200883193e+02 2.974119846e+02 3.289523735e+02 1.08 2.045507326e+02 2.774727703e+02 3.072781201e+02 1.10 1.901825205e+02 2.589441746e+02 2.870774264e+02 1.12 1.768916162e+02 2.417406431e+02 2.682702254e+02 1.14 1.645922431e+02 2.260434785e+02 2.507721548e+02 1.16 1.532609243e+02 2.117840432e+02 2.344977700e+02 1.18 1.434910249e+02 1.987331825e+02 2.193628199e+02 1.20 1.351115322e+02 1.867055331e+02 2.052858119e+02 1.22 1.277573207e+02 1.755520931e+02 1.921890363e+02 1.24 1.211491839e+02 1.651537391e+02 1.799991881e+02 1.26 1.150775071e+02 1.554156549e+02 1.686476892e+02 1.28 1.093884525e+02 1.462626633e+02 1.580708918e+02 1.30 1.039723222e+02 1.377099516e+02 1.483220847e+02 1.32 9.875385228e+01 1.300662419e+02 1.398810603e+02 1.34 9.368419124e+01 1.231856722e+02 1.325357989e+02 1.36 8.873434044e+01 1.168923927e+02 1.260224249e+02 1.38 8.388984615e+01 1.110509170e+02 1.201331247e+02 1.40 7.914655625e+01 1.055586160e+02 1.147067228e+02 1.42 7.450727330e+01 1.003392854e+02 1.096204101e+02 1.44 6.997915552e+01 9.533772735e+01 1.047826238e+02 1.46 6.557173633e+01 9.051522994e+01 1.001269764e+02 1.48 6.129544986e+01 8.584581921e+01 9.560710719e+01 1.50 5.716056639e+01 8.131318088e+01 9.119235609e+01 1.52 5.317645546e+01 7.690815759e+01 8.686415909e+01 1.54 4.935110773e+01 7.262673163e+01 8.261306767e+01 1.56 4.569085761e+01 6.846842089e+01 7.843631161e+01 1.58 4.220025882e+01 6.443502007e+01 7.433582659e+01 1.60 3.888207354e+01 6.052962830e+01 7.031667666e+01 1.62 3.573734329e+01 5.675591416e+01 6.638581150e+01 1.64 3.276551578e+01 5.311757394e+01 6.255110173e+01 1.66 2.996460767e+01 4.961794647e+01 5.882061063e+01 1.68 2.733138727e+01 4.625975326e+01 5.520205966e+01 1.70 2.486156520e+01 4.304493734e+01 5.170245089e+01 1.72 2.254998402e+01 3.997457905e+01 4.832781614e+01 1.74 2.039080022e+01 3.704887014e+01 4.508306664e+01 1.76 1.837765427e+01 3.426713145e+01 4.197192160e+01 1.78 1.650382569e+01 3.162786176e+01 3.899689737e+01 1.80 1.476237160e+01 2.912880786e+01 3.615934154e+01 1.82 1.314624806e+01 2.676704825e+01 3.345950007e+01 1.84 1.164841432e+01 2.453908395e+01 3.089660665e+01 1.86 1.026191712e+01 2.244093187e+01 2.846898619e+01 1.88 8.979939952e+00 2.046821719e+01 2.617416627e+01 1.90 7.795848701e+00 1.861626186e+01 2.400899075e+01 1.92 6.703241541e+00 1.688016761e+01 2.196973227e+01 1.94 5.695988026e+00 1.525489216e+01 2.005220044e+01 1.96 4.768257687e+00 1.373531774e+01 1.825184353e+01 1.98 3.914539542e+00 1.231630780e+01 1.656384264e+01 2.00 3.129653761e+00 1.099275056e+01 1.498319709e+01 2.02 2.408756733e+00 9.759596842e+00 1.350480084e+01 2.04 1.747340576e+00 8.611882271e+00 1.212350984e+01 2.06 1.141228092e+00 7.544754817e+00 1.083420035e+01 2.08 5.865570912e-01 6.553501838e+00 9.631818723e+00 2.10 7.973362522e-02 5.633572128e+00 8.511423115e+00 2.12 -3.826007542e-01 4.780593313e+00 7.468217625e+00 2.14 -8.035839410e-01 3.990385002e+00 6.497579644e+00 2.16 -1.186146797e+00 3.258968085e+00 5.595080945e+00 2.18 -1.533025913e+00 2.582570673e+00 4.756503294e+00 2.20 -1.846775654e+00 1.957631015e+00 3.977849146e+00 2.22 -2.129779522e+00 1.380797845e+00 3.255348083e+00 2.24 -2.384260869e+00 8.489285506e-01 2.585459632e+00 2.26 -2.612293022e+00 3.590853978e-01 1.964872831e+00 2.28 -2.815809840e+00 -9.147248517e-02 1.390499116e+00 2.30 -2.996617522e+00 -5.053031281e-01 8.594559001e-01 2.32 -3.156403501e+00 -8.847924450e-01 3.690548120e-01 2.34 -3.296743870e+00 -1.232174973e+00 -8.322534503e-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 -3.666055175e+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 -4.040165541e+00 2.82 -3.526261407e+00 -3.911511890e+00 -4.053435569e+00 2.84 -3.476107393e+00 -3.897417424e+00 -4.060186185e+00 2.86 -3.424582935e+00 -3.878885325e+00 -4.060927389e+00 2.88 -3.371904452e+00 -3.856307140e+00 -4.056137085e+00 2.90 -3.318271375e+00 -3.830048427e+00 -4.046262931e+00 2.92 -3.263867303e+00 -3.800450325e+00 -4.031724106e+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 -3.041717828e+00 -3.654713332e+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 -2.763276914e+00 -3.429773063e+00 -3.748013879e+00 3.12 -2.708470727e+00 -3.381133281e+00 -3.704692073e+00 3.14 -2.654133689e+00 -3.331664880e+00 -3.659851083e+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 -3.317327350e+00 3.30 -2.242471231e+00 -2.921141755e+00 -3.265956926e+00 3.32 -2.194455200e+00 -2.869495354e+00 -3.214317564e+00 3.34 -2.147291106e+00 -2.818043032e+00 -3.162501887e+00 3.36 -2.100995696e+00 -2.766847464e+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 -1.967448408e+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 -2.467938004e+00 -2.801275044e+00 3.50 -1.802122444e+00 -2.419883222e+00 -2.751866101e+00 3.52 -1.763085939e+00 -2.372419652e+00 -2.706711773e+00 3.54 -1.724966111e+00 -2.325572605e+00 -2.660725555e+00 3.56 -1.687759851e+00 -2.279364542e+00 -2.611002642e+00 3.58 -1.651462828e+00 -2.233815268e+00 -2.561774354e+00 3.60 -1.616069587e+00 -2.188942127e+00 -2.513068045e+00 3.62 -1.581573633e+00 -2.144760178e+00 -2.464908094e+00 3.64 -1.547967520e+00 -2.101282357e+00 -2.417316110e+00 3.66 -1.515242919e+00 -2.058519635e+00 -2.370311129e+00 3.68 -1.483390686e+00 -2.016481163e+00 -2.323909790e+00 3.70 -1.452400924e+00 -1.975174404e+00 -2.278126514e+00 3.72 -1.422263036e+00 -1.934605259e+00 -2.232973656e+00 3.74 -1.392965773e+00 -1.894778186e+00 -2.188461661e+00 3.76 -1.364497279e+00 -1.855696310e+00 -2.144599202e+00 3.78 -1.336845128e+00 -1.817361522e+00 -2.101393314e+00 3.80 -1.309996359e+00 -1.779774575e+00 -2.058849515e+00 3.82 -1.283937500e+00 -1.742935173e+00 -2.016971926e+00 3.84 -1.258654602e+00 -1.706842050e+00 -1.975763376e+00 3.86 -1.234133253e+00 -1.671493050e+00 -1.935225508e+00 3.88 -1.210358598e+00 -1.636885193e+00 -1.895358867e+00 3.90 -1.187315358e+00 -1.603014741e+00 -1.856162997e+00 3.92 -1.164987837e+00 -1.569877262e+00 -1.817636521e+00 3.94 -1.143359933e+00 -1.537467677e+00 -1.779777217e+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 -1.444546932e+00 -1.670168973e+00 4.02 -1.064072671e+00 -1.414987011e+00 -1.634941729e+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 -1.500429582e+00 4.12 -1.033471582e+00 -1.277439796e+00 -1.468368205e+00 4.14 -1.015490509e+00 -1.251920007e+00 -1.436919252e+00 4.16 -9.977872408e-01 -1.227041713e+00 -1.406075103e+00 4.18 -9.803562270e-01 -1.202795050e+00 -1.375827903e+00 4.20 -9.631924077e-01 -1.179169907e+00 -1.346169601e+00 4.22 -9.462911672e-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 -8.971224924e-01 -1.094247289e+00 -1.233258824e+00 4.30 -8.812327409e-01 -1.087773506e+00 -1.206419082e+00 4.32 -8.655876051e-01 -1.088746560e+00 -1.180117172e+00 4.34 -8.501842179e-01 -1.074574955e+00 -1.154344331e+00 4.36 -8.350198644e-01 -1.056713676e+00 -1.129091772e+00 4.38 -8.200919484e-01 -1.039287398e+00 -1.104350701e+00 4.40 -8.050805182e-01 -1.022281512e+00 -1.080112327e+00 4.42 -7.838185126e-01 -1.005681242e+00 -1.056367881e+00 4.44 -7.278845087e-01 -9.894716734e-01 -1.033108622e+00 4.46 -4.745754253e-01 -9.736377861e-01 -1.010325848e+00 4.48 -2.792017515e-01 -9.581644908e-01 -9.880109116e-01 4.50 -2.735485807e-01 -9.430366676e-01 -9.661552205e-01 4.52 -2.680086728e-01 -9.282392097e-01 -9.447502517e-01 4.54 -2.625797717e-01 -9.137570691e-01 -9.237875559e-01 4.56 -2.572596632e-01 -8.995753073e-01 -9.032587651e-01 4.58 -2.520461748e-01 -8.856791477e-01 -8.831555980e-01 4.60 -2.469371751e-01 -8.720540321e-01 -8.634698655e-01 4.62 -2.419305731e-01 -8.586856791e-01 -8.441934757e-01 4.64 -2.370243184e-01 -8.455601442e-01 -8.253184375e-01 4.66 -2.322163996e-01 -8.326638816e-01 -8.068368649e-01 4.68 -2.275048449e-01 -8.199838059e-01 -7.887409803e-01 4.70 -2.228877207e-01 -8.075073536e-01 -7.710231169e-01 4.72 -2.183631314e-01 -7.952225421e-01 -7.536757218e-01 4.74 -2.139292187e-01 -7.831180268e-01 -7.366913578e-01 4.76 -2.095841612e-01 -7.711831537e-01 -7.200627055e-01 4.78 -2.053261736e-01 -7.594080064e-01 -7.037825646e-01 4.80 -2.011535063e-01 -7.477834472e-01 -6.878438555e-01 4.82 -1.970644446e-01 -7.363011501e-01 -6.722396202e-01 4.84 -1.930573082e-01 -7.249536254e-01 -6.569630232e-01 4.86 -1.891304507e-01 -7.137342344e-01 -6.420073518e-01 4.88 -1.852822588e-01 -7.026371947e-01 -6.273660172e-01 4.90 -1.815111518e-01 -6.916575742e-01 -6.130325542e-01 4.92 -1.774021449e-01 -6.800148543e-01 -5.984561660e-01 4.94 -1.677291078e-01 -6.573968017e-01 -5.763895722e-01 4.96 -1.390498076e-01 -5.886187051e-01 -5.198072453e-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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