# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Wen-M--Fe-H # implementation = 2021--Wen-M--Fe-H--LAMMPS--ipr1 # composition = Fe3H # 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 2.029171123e+03 nan nan 0.88 1.843233021e+03 nan nan 0.90 1.674467526e+03 nan nan 0.92 1.521120215e+03 nan nan 0.94 1.381661504e+03 nan nan 0.96 1.254795055e+03 1.840628257e+03 2.071712067e+03 0.98 1.139363527e+03 1.685902471e+03 1.902160629e+03 1.00 1.034294244e+03 1.544265251e+03 1.747267006e+03 1.02 9.385037734e+02 1.414395694e+03 1.605404236e+03 1.04 8.509686713e+02 1.295092725e+03 1.475083713e+03 1.06 7.708594515e+02 1.185480497e+03 1.355184918e+03 1.08 6.974499447e+02 1.084800228e+03 1.244761643e+03 1.10 6.301157911e+02 9.922579177e+02 1.142986749e+03 1.12 5.682692619e+02 9.071581296e+02 1.049183987e+03 1.14 5.113953194e+02 8.288797143e+02 9.627013197e+02 1.16 4.590301220e+02 7.568362228e+02 8.828782784e+02 1.18 4.107695719e+02 6.904495876e+02 8.090784181e+02 1.20 3.662457351e+02 6.291668486e+02 7.407281021e+02 1.22 3.250828881e+02 5.724618536e+02 6.773066342e+02 1.24 2.869430675e+02 5.198796028e+02 6.184437076e+02 1.26 2.515302640e+02 4.710278687e+02 5.638074767e+02 1.28 2.185858358e+02 4.255463481e+02 5.130821088e+02 1.30 1.878738394e+02 3.831846862e+02 4.659622845e+02 1.32 1.592244981e+02 3.437397293e+02 4.221389505e+02 1.34 1.324947288e+02 3.070169113e+02 3.813118360e+02 1.36 1.075427795e+02 2.728247179e+02 3.432149665e+02 1.38 8.601997698e+01 2.409630529e+02 3.076084625e+02 1.40 6.889582909e+01 2.112310522e+02 2.742632338e+02 1.42 5.524822264e+01 1.834376155e+02 2.430059359e+02 1.44 4.435092263e+01 1.574221085e+02 2.137081661e+02 1.46 3.563328849e+01 1.330375819e+02 1.862450060e+02 1.48 2.864243668e+01 1.102243622e+02 1.604819806e+02 1.50 2.302018288e+01 9.023999606e+01 1.363080541e+02 1.52 1.848701138e+01 7.351762062e+01 1.136256358e+02 1.54 1.482212693e+01 5.993250735e+01 9.303453481e+01 1.56 1.185154290e+01 4.888971550e+01 7.616898099e+01 1.58 9.438781866e+00 3.990538154e+01 6.243143566e+01 1.60 7.474766618e+00 3.258593559e+01 5.121018019e+01 1.62 5.871125536e+00 2.661154069e+01 4.202126159e+01 1.64 4.556209114e+00 2.172408951e+01 3.447974690e+01 1.66 3.473255753e+00 1.771585617e+01 2.827665948e+01 1.68 2.576146324e+00 1.441914039e+01 2.316466637e+01 1.70 1.814248479e+00 1.169838954e+01 1.894409907e+01 1.72 1.159034730e+00 9.443453964e+00 1.545420586e+01 1.74 5.917527642e-01 7.564638542e+00 1.256634510e+01 1.76 9.713558347e-02 5.992254636e+00 1.017472735e+01 1.78 -3.366815299e-01 4.670844161e+00 8.190640463e+00 1.80 -7.160571965e-01 3.549590106e+00 6.540106087e+00 1.82 -1.045833268e+00 2.592638799e+00 5.161549260e+00 1.84 -1.333561723e+00 1.775424519e+00 4.005469875e+00 1.86 -1.586285180e+00 1.078834387e+00 3.031678737e+00 1.88 -1.810623045e+00 4.864736487e-01 2.207154834e+00 1.90 -2.011815148e+00 -1.520742194e-02 1.504160351e+00 1.92 -2.191462958e+00 -4.373364213e-01 9.002719889e-01 1.94 -2.350209114e+00 -7.910099853e-01 3.785683103e-01 1.96 -2.488363709e+00 -1.087347419e+00 -7.395270057e-02 1.98 -2.606007442e+00 -1.337094431e+00 -4.678717319e-01 2.00 -2.703599748e+00 -1.549851580e+00 -8.117780173e-01 2.02 -2.782741674e+00 -1.733512810e+00 -1.112485012e+00 2.04 -2.845179951e+00 -1.893923992e+00 -1.375453339e+00 2.06 -2.893195956e+00 -2.036024735e+00 -1.607162971e+00 2.08 -2.931371933e+00 -2.169071772e+00 -1.821058440e+00 2.10 -2.961411791e+00 -2.294173780e+00 -2.018206766e+00 2.12 -2.984506057e+00 -2.411073408e+00 -2.197346715e+00 2.14 -3.001625207e+00 -2.519218152e+00 -2.356717073e+00 2.16 -3.012980680e+00 -2.617856011e+00 -2.495157601e+00 2.18 -3.018499927e+00 -2.706056255e+00 -2.612422878e+00 2.20 -3.018090935e+00 -2.782930072e+00 -2.708257529e+00 2.22 -3.011835604e+00 -2.847907472e+00 -2.783009453e+00 2.24 -3.000576232e+00 -2.901864398e+00 -2.839573176e+00 2.26 -2.985311300e+00 -2.946021029e+00 -2.881385380e+00 2.28 -2.966756610e+00 -2.981426477e+00 -2.911833969e+00 2.30 -2.945462560e+00 -3.009446855e+00 -2.934272201e+00 2.32 -2.921726783e+00 -3.031460812e+00 -2.951622862e+00 2.34 -2.895384063e+00 -3.047825684e+00 -2.965278852e+00 2.36 -2.866172642e+00 -3.058657120e+00 -2.975957859e+00 2.38 -2.833845336e+00 -3.064123098e+00 -2.983915610e+00 2.40 -2.798169645e+00 -3.064404064e+00 -2.989339587e+00 2.42 -2.758913764e+00 -3.059678378e+00 -2.992380778e+00 2.44 -2.715871647e+00 -3.050165201e+00 -2.993228709e+00 2.46 -2.668857316e+00 -3.036060156e+00 -2.991878356e+00 2.48 -2.617992569e+00 -3.017577273e+00 -2.988218403e+00 2.50 -2.563671115e+00 -2.994992463e+00 -2.982132091e+00 2.52 -2.506316800e+00 -2.968623149e+00 -2.973562975e+00 2.54 -2.446505301e+00 -2.938937304e+00 -2.962689929e+00 2.56 -2.384904316e+00 -2.906430044e+00 -2.949742939e+00 2.58 -2.322182762e+00 -2.871583786e+00 -2.934947879e+00 2.60 -2.259006959e+00 -2.834787831e+00 -2.918526616e+00 2.62 -2.196013517e+00 -2.796309360e+00 -2.900588229e+00 2.64 -2.133735322e+00 -2.756304077e+00 -2.880923518e+00 2.66 -2.072679147e+00 -2.714891226e+00 -2.859423605e+00 2.68 -2.013351106e+00 -2.672187694e+00 -2.836004729e+00 2.70 -1.956253699e+00 -2.628308135e+00 -2.810581498e+00 2.72 -1.901648285e+00 -2.583377461e+00 -2.783081802e+00 2.74 -1.849398324e+00 -2.537567044e+00 -2.753534276e+00 2.76 -1.799330119e+00 -2.491056825e+00 -2.722030872e+00 2.78 -1.751268942e+00 -2.444024304e+00 -2.688663862e+00 2.80 -1.705039173e+00 -2.396647567e+00 -2.653521533e+00 2.82 -1.660459193e+00 -2.349097217e+00 -2.616677220e+00 2.84 -1.617327447e+00 -2.301514857e+00 -2.578159903e+00 2.86 -1.575439623e+00 -2.254033698e+00 -2.537984972e+00 2.88 -1.534594159e+00 -2.206714809e+00 -2.496163357e+00 2.90 -1.494589357e+00 -2.159438046e+00 -2.452701349e+00 2.92 -1.455223184e+00 -2.112085224e+00 -2.407600388e+00 2.94 -1.416293307e+00 -2.064543142e+00 -2.360856823e+00 2.96 -1.377597089e+00 -2.016697700e+00 -2.312461627e+00 2.98 -1.338931564e+00 -1.968437090e+00 -2.262398862e+00 3.00 -1.300093370e+00 -1.919649985e+00 -2.210622792e+00 3.02 -1.260893705e+00 -1.870264222e+00 -2.157122449e+00 3.04 -1.221240003e+00 -1.820355089e+00 -2.102107084e+00 3.06 -1.181233980e+00 -1.770031369e+00 -2.045836062e+00 3.08 -1.141032493e+00 -1.719401211e+00 -1.988568407e+00 3.10 -1.100792808e+00 -1.668572232e+00 -1.930565145e+00 3.12 -1.060670343e+00 -1.617651627e+00 -1.872087087e+00 3.14 -1.020818178e+00 -1.566746263e+00 -1.813394212e+00 3.16 -9.813864824e-01 -1.515962764e+00 -1.754745766e+00 3.18 -9.425218317e-01 -1.465407605e+00 -1.696400358e+00 3.20 -9.043664379e-01 -1.415187174e+00 -1.638616056e+00 3.22 -8.670571722e-01 -1.365417695e+00 -1.581650274e+00 3.24 -8.307242954e-01 -1.316286850e+00 -1.525759269e+00 3.26 -7.954906090e-01 -1.268013871e+00 -1.471198728e+00 3.28 -7.614703538e-01 -1.220819774e+00 -1.418224007e+00 3.30 -7.287679533e-01 -1.174926355e+00 -1.367090206e+00 3.32 -6.974594295e-01 -1.130509165e+00 -1.317983239e+00 3.34 -6.675445031e-01 -1.087573374e+00 -1.270835805e+00 3.36 -6.389941188e-01 -1.046084209e+00 -1.225533237e+00 3.38 -6.117635310e-01 -1.006005778e+00 -1.181965399e+00 3.40 -5.857904987e-01 -9.673004952e-01 -1.140022248e+00 3.42 -5.609931782e-01 -9.299291582e-01 -1.099595214e+00 3.44 -5.372703100e-01 -8.938522412e-01 -1.060580806e+00 3.46 -5.145495779e-01 -8.590260703e-01 -1.022876950e+00 3.48 -4.927954249e-01 -8.254005441e-01 -9.863819503e-01 3.50 -4.719730470e-01 -7.929176974e-01 -9.509945602e-01 3.52 -4.520463640e-01 -7.615109704e-01 -9.166140730e-01 3.54 -4.329766794e-01 -7.311061722e-01 -8.831404112e-01 3.56 -4.147211791e-01 -7.016247823e-01 -8.504742263e-01 3.58 -3.972305924e-01 -6.729880258e-01 -8.185170082e-01 3.60 -3.804486097e-01 -6.451168679e-01 -7.871712091e-01 3.62 -3.643101574e-01 -6.179264569e-01 -7.563403788e-01 3.64 -3.487415656e-01 -5.913211567e-01 -7.259293219e-01 3.66 -3.336672645e-01 -5.652055810e-01 -6.958442800e-01 3.68 -3.190196115e-01 -5.395110732e-01 -6.659931282e-01 3.70 -3.047479321e-01 -5.141753400e-01 -6.362856250e-01 3.72 -2.908249458e-01 -4.891558434e-01 -6.066603210e-01 3.74 -2.772577930e-01 -4.644780497e-01 -5.771566705e-01 3.76 -2.640587015e-01 -4.401853740e-01 -5.478397566e-01 3.78 -2.512439832e-01 -4.163242926e-01 -5.187785413e-01 3.80 -2.388351552e-01 -3.929448163e-01 -4.900462014e-01 3.82 -2.268454718e-01 -3.701011729e-01 -4.617205245e-01 3.84 -2.153028561e-01 -3.478526806e-01 -4.338846114e-01 3.86 -2.043032847e-01 -3.262644061e-01 -4.066276427e-01 3.88 -1.939059353e-01 -3.054042849e-01 -3.800462637e-01 3.90 -1.839650388e-01 -2.853497120e-01 -3.542459255e-01 3.92 -1.744477600e-01 -2.661920195e-01 -3.293412830e-01 3.94 -1.653494359e-01 -2.481106960e-01 -3.054578676e-01 3.96 -1.568571179e-01 -2.310716194e-01 -2.827349912e-01 3.98 -1.492420413e-01 -2.150294877e-01 -2.613329861e-01 4.00 -1.426067700e-01 -2.000988471e-01 -2.415915722e-01 4.02 -1.369495095e-01 -1.864795208e-01 -2.232116259e-01 4.04 -1.322097981e-01 -1.743624282e-01 -2.060957406e-01 4.06 -1.282979699e-01 -1.639714601e-01 -1.908875217e-01 4.08 -1.251128985e-01 -1.554220215e-01 -1.782252196e-01 4.10 -1.225516333e-01 -1.485559057e-01 -1.680473653e-01 4.12 -1.205137448e-01 -1.431138500e-01 -1.600078883e-01 4.14 -1.189024999e-01 -1.388200441e-01 -1.536929241e-01 4.16 -1.176243912e-01 -1.354115817e-01 -1.487008119e-01 4.18 -1.165880476e-01 -1.326395945e-01 -1.446540939e-01 4.20 -1.157031582e-01 -1.302629929e-01 -1.411902482e-01 4.22 -1.148954105e-01 -1.280850624e-01 -1.380145476e-01 4.24 -1.141484161e-01 -1.260638820e-01 -1.350646149e-01 4.26 -1.134591519e-01 -1.241932017e-01 -1.323315815e-01 4.28 -1.128245949e-01 -1.224667712e-01 -1.298065786e-01 4.30 -1.122417221e-01 -1.208783404e-01 -1.274807374e-01 4.32 -1.117075104e-01 -1.194216592e-01 -1.253451894e-01 4.34 -1.112189738e-01 -1.180904774e-01 -1.233910659e-01 4.36 -1.107735819e-01 -1.168785450e-01 -1.216094983e-01 4.38 -1.103691118e-01 -1.157796120e-01 -1.199916180e-01 4.40 -1.100033464e-01 -1.147874282e-01 -1.185285564e-01 4.42 -1.096740686e-01 -1.138957436e-01 -1.172114451e-01 4.44 -1.093790612e-01 -1.130983082e-01 -1.160314155e-01 4.46 -1.091161071e-01 -1.123888721e-01 -1.149795992e-01 4.48 -1.088829892e-01 -1.117611851e-01 -1.140471276e-01 4.50 -1.086774904e-01 -1.112089975e-01 -1.132251323e-01 4.52 -1.084973936e-01 -1.107260591e-01 -1.125047450e-01 4.54 -1.083404816e-01 -1.103061201e-01 -1.118770973e-01 4.56 -1.082045375e-01 -1.099429305e-01 -1.113333206e-01 4.58 -1.080873440e-01 -1.096302405e-01 -1.108645468e-01 4.60 -1.079866842e-01 -1.093618083e-01 -1.104619075e-01 4.62 -1.079003409e-01 -1.091315595e-01 -1.101165343e-01 4.64 -1.078260971e-01 -1.089335759e-01 -1.098195590e-01 4.66 -1.077617356e-01 -1.087619455e-01 -1.095621134e-01 4.68 -1.077050396e-01 -1.086107559e-01 -1.093353290e-01 4.70 -1.076537917e-01 -1.084740951e-01 -1.091303378e-01 4.72 -1.076061551e-01 -1.083470639e-01 -1.089397910e-01 4.74 -1.075616958e-01 -1.082285058e-01 -1.087619538e-01 4.76 -1.075203042e-01 -1.081181283e-01 -1.085963875e-01 4.78 -1.074818707e-01 -1.080156389e-01 -1.084426535e-01 4.80 -1.074462856e-01 -1.079207453e-01 -1.083003130e-01 4.82 -1.074134392e-01 -1.078331549e-01 -1.081689274e-01 4.84 -1.073832218e-01 -1.077525753e-01 -1.080480581e-01 4.86 -1.073555239e-01 -1.076787141e-01 -1.079372663e-01 4.88 -1.073302356e-01 -1.076112788e-01 -1.078361133e-01 4.90 -1.073072475e-01 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