# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = V3Zr # 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 2024-03-01 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 1.317719172e+02 nan nan 1.06 1.242332821e+02 nan nan 1.08 1.170675755e+02 nan nan 1.10 1.102576606e+02 nan nan 1.12 1.037871534e+02 1.402277202e+02 nan 1.14 9.764039073e+01 1.328769896e+02 nan 1.16 9.180239943e+01 1.258597166e+02 1.322943479e+02 1.18 8.625886682e+01 1.191618916e+02 1.255341699e+02 1.20 8.099611265e+01 1.127700643e+02 1.190730152e+02 1.22 7.600106191e+01 1.066713225e+02 1.128985613e+02 1.24 7.126121902e+01 1.008532717e+02 1.069989743e+02 1.26 6.676464295e+01 9.530401475e+01 1.013628902e+02 1.28 6.249992344e+01 9.001213267e+01 9.597939624e+01 1.30 5.845615817e+01 8.496666647e+01 9.083801339e+01 1.32 5.462293097e+01 8.015709915e+01 8.592867964e+01 1.34 5.099029085e+01 7.557333862e+01 8.124173366e+01 1.36 4.754873195e+01 7.120570126e+01 7.676789918e+01 1.38 4.428917435e+01 6.704489600e+01 7.249826999e+01 1.40 4.120294566e+01 6.308200909e+01 6.842429555e+01 1.42 3.828176339e+01 5.930848941e+01 6.453776709e+01 1.44 3.551771806e+01 5.571613430e+01 6.083080427e+01 1.46 3.290325702e+01 5.229707596e+01 5.729584241e+01 1.48 3.043116899e+01 4.904376837e+01 5.392562011e+01 1.50 2.809456919e+01 4.594897466e+01 5.071316742e+01 1.52 2.588688513e+01 4.300575499e+01 4.765179448e+01 1.54 2.380184303e+01 4.020745491e+01 4.473508053e+01 1.56 2.183345474e+01 3.754769407e+01 4.195686340e+01 1.58 1.997600532e+01 3.502035549e+01 3.931122942e+01 1.60 1.822404103e+01 3.261957513e+01 3.679250361e+01 1.62 1.657235792e+01 3.033973189e+01 3.439524043e+01 1.64 1.501599088e+01 2.817543802e+01 3.211421469e+01 1.66 1.355020312e+01 2.612152985e+01 2.994441297e+01 1.68 1.217047615e+01 2.417305890e+01 2.788102530e+01 1.70 1.087250017e+01 2.232528335e+01 2.591943714e+01 1.72 9.652164852e+00 2.057365976e+01 2.405522172e+01 1.74 8.505550521e+00 1.891383520e+01 2.228413268e+01 1.76 7.428919747e+00 1.734163963e+01 2.060209692e+01 1.78 6.418709257e+00 1.585307860e+01 1.900520781e+01 1.80 5.471522214e+00 1.444432617e+01 1.748971865e+01 1.82 4.584120821e+00 1.311171820e+01 1.605203631e+01 1.84 3.753419246e+00 1.185174581e+01 1.468871521e+01 1.86 2.976476851e+00 1.066104914e+01 1.339645150e+01 1.88 2.250491711e+00 9.536411358e+00 1.217207740e+01 1.90 1.572794414e+00 8.474752869e+00 1.101255591e+01 1.92 9.408421287e-01 7.473125757e+00 9.914975549e+00 1.94 3.522129301e-01 6.528708462e+00 8.876545427e+00 1.96 -1.953996329e-01 5.638800646e+00 7.894590454e+00 1.98 -7.041917309e-01 4.800818264e+00 6.966546741e+00 2.00 -1.176254224e+00 4.012288833e+00 6.089957186e+00 2.02 -1.613577414e+00 3.270846876e+00 5.262467228e+00 2.04 -2.018055593e+00 2.574229552e+00 4.481820766e+00 2.06 -2.391491390e+00 1.920272454e+00 3.745856237e+00 2.08 -2.735599931e+00 1.306905575e+00 3.052502846e+00 2.10 -3.052012814e+00 7.321494275e-01 2.399776946e+00 2.12 -3.342281917e+00 1.941113204e-01 1.785778554e+00 2.14 -3.607883027e+00 -3.090182183e-01 1.208688004e+00 2.16 -3.850219328e+00 -7.789688790e-01 6.667627355e-01 2.18 -4.070624714e+00 -1.217393870e+00 1.583341982e-01 2.20 -4.270366976e+00 -1.625873090e+00 -3.181951142e-01 2.22 -4.450650839e+00 -2.005916167e+00 -7.643545193e-01 2.24 -4.612620864e+00 -2.358965386e+00 -1.181607888e+00 2.26 -4.757364227e+00 -2.686398494e+00 -1.571356281e+00 2.28 -4.885913371e+00 -2.989531396e+00 -1.934940478e+00 2.30 -4.999248546e+00 -3.269620738e+00 -2.273643415e+00 2.32 -5.098300229e+00 -3.527866398e+00 -2.588692519e+00 2.34 -5.183951445e+00 -3.765413864e+00 -2.881261957e+00 2.36 -5.257039975e+00 -3.983356527e+00 -3.152474793e+00 2.38 -5.318360477e+00 -4.182737873e+00 -3.403405061e+00 2.40 -5.368666505e+00 -4.364553599e+00 -3.635079762e+00 2.42 -5.408672438e+00 -4.529753629e+00 -3.848480771e+00 2.44 -5.439055328e+00 -4.679244061e+00 -4.044546683e+00 2.46 -5.460456659e+00 -4.813889027e+00 -4.224174578e+00 2.48 -5.473484034e+00 -4.934512485e+00 -4.388221717e+00 2.50 -5.478712779e+00 -5.041899931e+00 -4.537507173e+00 2.52 -5.476687482e+00 -5.136800046e+00 -4.672813399e+00 2.54 -5.467923458e+00 -5.219926276e+00 -4.794887732e+00 2.56 -5.452908149e+00 -5.291958347e+00 -4.904443840e+00 2.58 -5.432102461e+00 -5.353543716e+00 -5.002163106e+00 2.60 -5.405942045e+00 -5.405298967e+00 -5.088695968e+00 2.62 -5.374838509e+00 -5.447811144e+00 -5.164663197e+00 2.64 -5.339180591e+00 -5.481639039e+00 -5.230657125e+00 2.66 -5.299335260e+00 -5.507314414e+00 -5.287242833e+00 2.68 -5.255648785e+00 -5.525343187e+00 -5.334959278e+00 2.70 -5.208447743e+00 -5.536206557e+00 -5.374320393e+00 2.72 -5.158039986e+00 -5.540362089e+00 -5.405816124e+00 2.74 -5.104715561e+00 -5.538244754e+00 -5.429913441e+00 2.76 -5.048747595e+00 -5.530267924e+00 -5.447057302e+00 2.78 -4.990393127e+00 -5.516824328e+00 -5.457671582e+00 2.80 -4.929893914e+00 -5.498286964e+00 -5.462159959e+00 2.82 -4.867477193e+00 -5.475009979e+00 -5.460906773e+00 2.84 -4.803356410e+00 -5.447329510e+00 -5.454277841e+00 2.86 -4.737731913e+00 -5.415564485e+00 -5.442621254e+00 2.88 -4.670791614e+00 -5.380017401e+00 -5.426268123e+00 2.90 -4.602711627e+00 -5.340975058e+00 -5.405533311e+00 2.92 -4.533656860e+00 -5.298709270e+00 -5.380716132e+00 2.94 -4.463781598e+00 -5.253477545e+00 -5.352101012e+00 2.96 -4.393230043e+00 -5.205523731e+00 -5.319958139e+00 2.98 -4.322136842e+00 -5.155078643e+00 -5.284544076e+00 3.00 -4.250627577e+00 -5.102360658e+00 -5.246102352e+00 3.02 -4.178819244e+00 -5.047576284e+00 -5.204864030e+00 3.04 -4.106820699e+00 -4.990920710e+00 -5.161048253e+00 3.06 -4.034733089e+00 -4.932578327e+00 -5.114862761e+00 3.08 -3.962650260e+00 -4.872723233e+00 -5.066504402e+00 3.10 -3.890659149e+00 -4.811519708e+00 -5.016159603e+00 3.12 -3.818840150e+00 -4.749122677e+00 -4.964004835e+00 3.14 -3.747267466e+00 -4.685678147e+00 -4.910207059e+00 3.16 -3.676009449e+00 -4.621323631e+00 -4.854924141e+00 3.18 -3.605128914e+00 -4.556188548e+00 -4.798305270e+00 3.20 -3.534683445e+00 -4.490394608e+00 -4.740491336e+00 3.22 -3.464725679e+00 -4.424056182e+00 -4.681615314e+00 3.24 -3.395303586e+00 -4.357280654e+00 -4.621802617e+00 3.26 -3.326460723e+00 -4.290168757e+00 -4.561171437e+00 3.28 -3.258236613e+00 -4.222814895e+00 -4.499833081e+00 3.30 -3.190691158e+00 -4.155307456e+00 -4.437892278e+00 3.32 -3.123954100e+00 -4.087729099e+00 -4.375447487e+00 3.34 -3.057835896e+00 -4.020157040e+00 -4.312591181e+00 3.36 -2.992407046e+00 -3.952663323e+00 -4.249410129e+00 3.38 -2.927738924e+00 -3.885315072e+00 -4.185985655e+00 3.40 -2.863850490e+00 -3.818174741e+00 -4.122393895e+00 3.42 -2.800757475e+00 -3.751300346e+00 -4.058706071e+00 3.44 -2.738458483e+00 -3.684745693e+00 -3.994989679e+00 3.46 -2.676943140e+00 -3.618560585e+00 -3.931308261e+00 3.48 -2.616307097e+00 -3.552791035e+00 -3.867713537e+00 3.50 -2.556512226e+00 -3.487479455e+00 -3.804262155e+00 3.52 -2.497558411e+00 -3.422664843e+00 -3.741004185e+00 3.54 -2.439448489e+00 -3.358382964e+00 -3.677985663e+00 3.56 -2.382183525e+00 -3.294666514e+00 -3.615249098e+00 3.58 -2.325762921e+00 -3.231545289e+00 -3.552833645e+00 3.60 -2.270184524e+00 -3.169046330e+00 -3.490775260e+00 3.62 -2.215444726e+00 -3.107194075e+00 -3.429106857e+00 3.64 -2.161538566e+00 -3.046010075e+00 -3.367858451e+00 3.66 -2.108459818e+00 -2.985512078e+00 -3.307057299e+00 3.68 -2.056201085e+00 -2.925720501e+00 -3.246728031e+00 3.70 -2.004753883e+00 -2.866652419e+00 -3.186892773e+00 3.72 -1.954108722e+00 -2.808318855e+00 -3.127571270e+00 3.74 -1.904255193e+00 -2.750731348e+00 -3.068780999e+00 3.76 -1.855182043e+00 -2.693899683e+00 -3.010537274e+00 3.78 -1.806877254e+00 -2.637831993e+00 -2.952853352e+00 3.80 -1.759328121e+00 -2.582534849e+00 -2.895740525e+00 3.82 -1.712521329e+00 -2.528013355e+00 -2.839208220e+00 3.84 -1.666443033e+00 -2.474271229e+00 -2.783264079e+00 3.86 -1.621078933e+00 -2.421310886e+00 -2.727914047e+00 3.88 -1.576414359e+00 -2.369133516e+00 -2.673162449e+00 3.90 -1.532434355e+00 -2.317739154e+00 -2.619012066e+00 3.92 -1.489123764e+00 -2.267126753e+00 -2.565464207e+00 3.94 -1.446467320e+00 -2.217294246e+00 -2.512518776e+00 3.96 -1.404449744e+00 -2.168238612e+00 -2.460174341e+00 3.98 -1.363055849e+00 -2.119955936e+00 -2.408428195e+00 4.00 -1.322270641e+00 -2.072441462e+00 -2.357276418e+00 4.02 -1.282079442e+00 -2.025689649e+00 -2.306713937e+00 4.04 -1.242468003e+00 -1.979694222e+00 -2.256734585e+00 4.06 -1.203422640e+00 -1.934448221e+00 -2.207331163e+00 4.08 -1.164930365e+00 -1.889944048e+00 -2.158495492e+00 4.10 -1.126979035e+00 -1.846173509e+00 -2.110218479e+00 4.12 -1.089557499e+00 -1.803127858e+00 -2.062490178e+00 4.14 -1.052655757e+00 -1.760797841e+00 -2.015299854e+00 4.16 -1.016265119e+00 -1.719173728e+00 -1.968636049e+00 4.18 -9.803783728e-01 -1.678245358e+00 -1.922461983e+00 4.20 -9.449899451e-01 -1.638002173e+00 -1.873083374e+00 4.22 -9.100960666e-01 -1.598433252e+00 -1.798352041e+00 4.24 -8.756949261e-01 -1.559527351e+00 -1.682361515e+00 4.26 -8.417868162e-01 -1.521272935e+00 -1.631108603e+00 4.28 -8.083742623e-01 -1.483658211e+00 -1.582827776e+00 4.30 -7.754621300e-01 -1.446671168e+00 -1.534851715e+00 4.32 -7.430577055e-01 -1.410299608e+00 -1.487192085e+00 4.34 -7.111707401e-01 -1.374531184e+00 -1.439865166e+00 4.36 -6.798134554e-01 -1.339353436e+00 -1.392892213e+00 4.38 -6.490004997e-01 -1.304753829e+00 -1.346299747e+00 4.40 -6.187488512e-01 -1.270719796e+00 -1.300119752e+00 4.42 -5.890776627e-01 -1.237238774e+00 -1.254389754e+00 4.44 -5.600080436e-01 -1.204298254e+00 -1.209152767e+00 4.46 -5.315627781e-01 -1.171885822e+00 -1.164457073e+00 4.48 -5.037659785e-01 -1.139989215e+00 -1.120355833e+00 4.50 -4.766426779e-01 -1.108596367e+00 -1.076906511e+00 4.52 -4.502183668e-01 -1.077695469e+00 -1.034170105e+00 4.54 -4.245184825e-01 -1.047275027e+00 -9.922102002e-01 4.56 -3.995678627e-01 -1.017323926e+00 -9.510918477e-01 4.58 -3.753901774e-01 -9.878314972e-01 -9.108803057e-01 4.60 -3.520073548e-01 -9.587875858e-01 -8.716396725e-01 4.62 -3.294390196e-01 -9.301826279e-01 -8.334314587e-01 4.64 -3.077019614e-01 -9.020077255e-01 -7.963131509e-01 4.66 -2.868096522e-01 -8.742547262e-01 -7.603368223e-01 4.68 -2.667718301e-01 -8.469163040e-01 -7.255478481e-01 4.70 -2.475941635e-01 -8.199860401e-01 -6.919837809e-01 4.72 -2.292780099e-01 -7.934585038e-01 -6.596734322e-01 4.74 -2.118202753e-01 -7.673293308e-01 -6.286362015e-01 4.76 -1.952133816e-01 -7.415952966e-01 -5.988816778e-01 4.78 -1.794453403e-01 -7.162543848e-01 -5.704095268e-01 4.80 -1.644999293e-01 -6.913058456e-01 -5.432096638e-01 4.82 -1.503577263e-01 -6.667502433e-01 -5.172626957e-01 4.84 -1.406933555e-01 -6.425894895e-01 -4.925406075e-01 4.86 -1.761030470e-01 -6.188268590e-01 -4.690076526e-01 4.88 -7.855576086e-02 -5.954669858e-01 -4.466214068e-01 4.90 -4.572576554e-02 -5.725158362e-01 -4.253339333e-01 4.92 -3.938466185e-02 -5.499806563e-01 -4.050930120e-01 4.94 -3.326820878e-02 -5.278698917e-01 -3.858433824e-01 4.96 -2.737048313e-02 -5.061930790e-01 -3.675279574e-01 4.98 -2.168568133e-02 -4.849607064e-01 -3.500889673e-01 5.00 -1.620811802e-02 -4.641840453e-01 -3.334690041e-01 5.02 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