# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2010--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Nb-C # implementation = 2010--Kim-H-K--Fe-Nb-C--LAMMPS--ipr1 # composition = Fe3Nb # 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 4.498147026e+02 nan nan 0.88 4.195111728e+02 nan nan 0.90 3.911232799e+02 nan nan 0.92 3.645340370e+02 4.686143542e+02 nan 0.94 3.396334377e+02 4.396841580e+02 nan 0.96 3.163180464e+02 4.124256510e+02 4.359218273e+02 0.98 2.944906135e+02 3.867458396e+02 4.100383354e+02 1.00 2.740597119e+02 3.625567669e+02 3.855851500e+02 1.02 2.549393954e+02 3.397752456e+02 3.624865412e+02 1.04 2.370488759e+02 3.183226050e+02 3.406706667e+02 1.06 2.203122199e+02 2.981244508e+02 3.200693770e+02 1.08 2.046580623e+02 2.791104378e+02 3.006180309e+02 1.10 1.900193372e+02 2.612140543e+02 2.822553186e+02 1.12 1.763330233e+02 2.443724180e+02 2.649230951e+02 1.14 1.635399057e+02 2.285260820e+02 2.485662203e+02 1.16 1.515843498e+02 2.136188516e+02 2.331324082e+02 1.18 1.404140899e+02 1.995976103e+02 2.185720827e+02 1.20 1.299800287e+02 1.864121552e+02 2.048382412e+02 1.22 1.202360500e+02 1.740150406e+02 1.918863239e+02 1.24 1.111388405e+02 1.623614305e+02 1.796740910e+02 1.26 1.026477241e+02 1.514089582e+02 1.681615044e+02 1.28 9.472450409e+01 1.411175935e+02 1.573106168e+02 1.30 8.733331548e+01 1.314495172e+02 1.470854650e+02 1.32 8.044048592e+01 1.223690019e+02 1.374519692e+02 1.34 7.401440453e+01 1.138422989e+02 1.283778373e+02 1.36 6.802539859e+01 1.058375318e+02 1.198324734e+02 1.38 6.244561745e+01 9.832459494e+01 1.117868917e+02 1.40 5.724892321e+01 9.127505757e+01 1.042136340e+02 1.42 5.241078793e+01 8.466207323e+01 9.708669161e+01 1.44 4.790819678e+01 7.846029368e+01 9.038143098e+01 1.46 4.371955705e+01 7.264578755e+01 8.407452337e+01 1.48 3.982461236e+01 6.719596324e+01 7.814387769e+01 1.50 3.620436210e+01 6.208949597e+01 7.256857691e+01 1.52 3.284098552e+01 5.730625874e+01 6.732881759e+01 1.54 2.971777040e+01 5.282725684e+01 6.240585245e+01 1.56 2.681904588e+01 4.863456605e+01 5.778193583e+01 1.58 2.413011933e+01 4.471127398e+01 5.344027190e+01 1.60 2.163721694e+01 4.104142463e+01 4.936496547e+01 1.62 1.932742785e+01 3.760996591e+01 4.554097528e+01 1.64 1.718865162e+01 3.440269994e+01 4.195406966e+01 1.66 1.520954884e+01 3.140623604e+01 3.859078442e+01 1.68 1.337949460e+01 2.860794629e+01 3.543838287e+01 1.70 1.168853491e+01 2.599592337e+01 3.248481787e+01 1.72 1.012734555e+01 2.355894080e+01 2.971869581e+01 1.74 8.687193469e+00 2.128641522e+01 2.712924239e+01 1.76 7.359900537e+00 1.916837076e+01 2.470627022e+01 1.78 6.137809372e+00 1.719540532e+01 2.244014794e+01 1.80 5.013751303e+00 1.535865871e+01 2.032177106e+01 1.82 3.981016224e+00 1.364978242e+01 1.834253414e+01 1.84 3.033324264e+00 1.206091114e+01 1.649430454e+01 1.86 2.164799186e+00 1.058463577e+01 1.476939741e+01 1.88 1.369943364e+00 9.213977912e+00 1.316055199e+01 1.90 6.436143008e-01 7.942365717e+00 1.166090913e+01 1.92 -1.899745698e-02 6.763611114e+00 1.026398997e+01 1.94 -6.223890473e-01 5.671888220e+00 8.963675730e+00 1.96 -1.170764773e+00 4.661712966e+00 7.754188490e+00 1.98 -1.668054398e+00 3.727923822e+00 6.630073018e+00 2.00 -2.117930324e+00 2.865663582e+00 5.586179508e+00 2.02 -2.523823727e+00 2.070362155e+00 4.617647219e+00 2.04 -2.888939708e+00 1.337720285e+00 3.719888961e+00 2.06 -3.216271515e+00 6.636941863e-01 2.888576383e+00 2.08 -3.508613898e+00 4.448101032e-02 2.119626034e+00 2.10 -3.768575647e+00 -5.234948775e-01 1.409186138e+00 2.12 -3.998591356e+00 -1.043594868e+00 7.536240718e-01 2.14 -4.200932470e+00 -1.518978355e+00 1.495144833e-01 2.16 -4.377717647e+00 -1.952614312e+00 -4.063719584e-01 2.18 -4.530922485e+00 -2.347292217e+00 -9.170792291e-01 2.20 -4.662388650e+00 -2.705632376e+00 -1.385476054e+00 2.22 -4.773832435e+00 -3.030095673e+00 -1.814265484e+00 2.24 -4.866852790e+00 -3.322992771e+00 -2.205993962e+00 2.26 -4.942938863e+00 -3.586492805e+00 -2.563059917e+00 2.28 -5.003477057e+00 -3.822631584e+00 -2.887721904e+00 2.30 -5.049757665e+00 -4.033319342e+00 -3.182106309e+00 2.32 -5.082981076e+00 -4.220348040e+00 -3.448214649e+00 2.34 -5.104263607e+00 -4.385398273e+00 -3.687930487e+00 2.36 -5.114642961e+00 -4.530045780e+00 -3.903025969e+00 2.38 -5.115083348e+00 -4.655767587e+00 -4.095168030e+00 2.40 -5.106480284e+00 -4.763947803e+00 -4.265924249e+00 2.42 -5.089665086e+00 -4.855883097e+00 -4.416768409e+00 2.44 -5.065409088e+00 -4.932787848e+00 -4.549085746e+00 2.46 -5.034427587e+00 -4.995799019e+00 -4.664177922e+00 2.48 -4.997383543e+00 -5.045980743e+00 -4.763267732e+00 2.50 -4.954891042e+00 -5.084328653e+00 -4.847503556e+00 2.52 -4.907518486e+00 -5.111773964e+00 -4.917963568e+00 2.54 -4.855791837e+00 -5.129187319e+00 -4.975659718e+00 2.56 -4.800197796e+00 -5.137382416e+00 -5.021541506e+00 2.58 -4.741184741e+00 -5.137119430e+00 -5.056499541e+00 2.60 -4.679167046e+00 -5.129108232e+00 -5.081368909e+00 2.62 -4.614493507e+00 -5.114011428e+00 -5.096932364e+00 2.64 -4.547238749e+00 -5.092447218e+00 -5.103923332e+00 2.66 -4.477992817e+00 -5.064992093e+00 -5.103028767e+00 2.68 -4.407509351e+00 -5.032183372e+00 -5.094891832e+00 2.70 -4.335650787e+00 -4.994521597e+00 -5.080114451e+00 2.72 -4.262667928e+00 -4.952472779e+00 -5.059259703e+00 2.74 -4.188790464e+00 -4.906470524e+00 -5.032854099e+00 2.76 -4.114228426e+00 -4.856918020e+00 -5.001389718e+00 2.78 -4.039173550e+00 -4.804184612e+00 -4.965326241e+00 2.80 -3.963800551e+00 -4.748584068e+00 -4.925092859e+00 2.82 -3.888268306e+00 -4.690470393e+00 -4.881090075e+00 2.84 -3.812720968e+00 -4.630206801e+00 -4.833691418e+00 2.86 -3.737289002e+00 -4.568014788e+00 -4.783245043e+00 2.88 -3.662090148e+00 -4.504150871e+00 -4.730075256e+00 2.90 -3.587230322e+00 -4.438852195e+00 -4.674483945e+00 2.92 -3.512804464e+00 -4.372337757e+00 -4.616751932e+00 2.94 -3.438897313e+00 -4.304809556e+00 -4.557140251e+00 2.96 -3.365584145e+00 -4.236453676e+00 -4.495891346e+00 2.98 -3.292931451e+00 -4.167441303e+00 -4.433230212e+00 3.00 -3.220997570e+00 -4.097929680e+00 -4.369365462e+00 3.02 -3.149833285e+00 -4.028063005e+00 -4.304490335e+00 3.04 -3.079482367e+00 -3.957973271e+00 -4.238783647e+00 3.06 -3.009982089e+00 -3.887781063e+00 -4.172410688e+00 3.08 -2.941363705e+00 -3.817596296e+00 -4.105524066e+00 3.10 -2.873652886e+00 -3.747518915e+00 -4.038264500e+00 3.12 -2.806870137e+00 -3.677639550e+00 -3.970761570e+00 3.14 -2.741031178e+00 -3.608040130e+00 -3.903134425e+00 3.16 -2.676147295e+00 -3.538794459e+00 -3.835492441e+00 3.18 -2.612225676e+00 -3.469968758e+00 -3.767935850e+00 3.20 -2.549269710e+00 -3.401622171e+00 -3.700464987e+00 3.22 -2.487279276e+00 -3.333807245e+00 -3.631741657e+00 3.24 -2.426251005e+00 -3.266570374e+00 -3.559412251e+00 3.26 -2.366178526e+00 -3.199952216e+00 -3.490204066e+00 3.28 -2.307052688e+00 -3.133988094e+00 -3.424550629e+00 3.30 -2.248861782e+00 -3.068708359e+00 -3.359416865e+00 3.32 -2.191591728e+00 -3.004138741e+00 -3.294853353e+00 3.34 -2.135226264e+00 -2.940300675e+00 -3.230905379e+00 3.36 -2.079747120e+00 -2.877211611e+00 -3.167613292e+00 3.38 -2.025134179e+00 -2.814885300e+00 -3.105012844e+00 3.40 -1.971365629e+00 -2.753332077e+00 -3.043135502e+00 3.42 -1.918418118e+00 -2.692559110e+00 -2.982008741e+00 3.44 -1.866266886e+00 -2.632570662e+00 -2.921656325e+00 3.46 -1.814885918e+00 -2.573368315e+00 -2.862098561e+00 3.48 -1.764248070e+00 -2.514951208e+00 -2.803352548e+00 3.50 -1.714325222e+00 -2.457316254e+00 -2.745432403e+00 3.52 -1.665088416e+00 -2.400458355e+00 -2.688349474e+00 3.54 -1.616508015e+00 -2.344370617e+00 -2.632112540e+00 3.56 -1.568553864e+00 -2.289044562e+00 -2.576728003e+00 3.58 -1.521195477e+00 -2.234470340e+00 -2.522200058e+00 3.60 -1.474402241e+00 -2.180636954e+00 -2.468530861e+00 3.62 -1.428143639e+00 -2.127532478e+00 -2.415720683e+00 3.64 -1.382389521e+00 -2.075144304e+00 -2.363768053e+00 3.66 -1.337110407e+00 -2.023459388e+00 -2.312669894e+00 3.68 -1.292243130e+00 -1.972464525e+00 -2.262421650e+00 3.70 -1.233382787e+00 -1.922146638e+00 -2.213017403e+00 3.72 -1.039319990e+00 -1.872493096e+00 -2.164449985e+00 3.74 -7.678210534e-01 -1.823492060e+00 -2.116711083e+00 3.76 -6.868384919e-01 -1.775132849e+00 -2.069791335e+00 3.78 -6.614425499e-01 -1.727406346e+00 -2.023680422e+00 3.80 -6.362962942e-01 -1.680305416e+00 -1.978367155e+00 3.82 -6.113858990e-01 -1.633825348e+00 -1.933839557e+00 3.84 -5.867005016e-01 -1.587964296e+00 -1.890084938e+00 3.86 -5.622326931e-01 -1.542723711e+00 -1.847089971e+00 3.88 -5.379790663e-01 -1.498108718e+00 -1.804840759e+00 3.90 -5.139408204e-01 -1.454127900e+00 -1.763322901e+00 3.92 -4.901244149e-01 -1.408821143e+00 -1.722521559e+00 3.94 -4.665422602e-01 -1.345509808e+00 -1.682421519e+00 3.96 -4.432134219e-01 -1.236695255e+00 -1.643007252e+00 3.98 -4.201643073e-01 -1.108421623e+00 -1.604262974e+00 4.00 -3.974292871e-01 -1.072148198e+00 -1.566172707e+00 4.02 -3.750511905e-01 -1.041155374e+00 -1.528720340e+00 4.04 -3.527216823e-01 -1.010533109e+00 -1.491889690e+00 4.06 -3.219341883e-01 -9.802674482e-01 -1.455664572e+00 4.08 -2.586224939e-01 -9.503456976e-01 -1.420028862e+00 4.10 -3.480508569e-01 -9.207566749e-01 -1.384966573e+00 4.12 -2.314976261e-01 -8.914909892e-01 -1.350461935e+00 4.14 -2.259159061e-01 -8.625413403e-01 -1.316499478e+00 4.16 -2.204603597e-01 -8.339028343e-01 -1.283064130e+00 4.18 -2.151284002e-01 -8.055733107e-01 -1.250141320e+00 4.20 -2.099174807e-01 -7.775536681e-01 -1.217717092e+00 4.22 -2.048250945e-01 -7.498481771e-01 -1.185778238e+00 4.24 -1.998487756e-01 -7.224647610e-01 -1.154312444e+00 4.26 -1.949860986e-01 -6.954152243e-01 -1.123308446e+00 4.28 -1.902346790e-01 -6.687154054e-01 -1.092756214e+00 4.30 -1.855921732e-01 -6.423852250e-01 -1.062647152e+00 4.32 -1.810562786e-01 -6.164486078e-01 -1.032974311e+00 4.34 -1.766247330e-01 -5.909332533e-01 -1.003732634e+00 4.36 -1.722953152e-01 -5.658702396e-01 -9.749192033e-01 4.38 -1.680658439e-01 -5.412934565e-01 -9.465335191e-01 4.40 -1.639341782e-01 -5.172388754e-01 -9.185777711e-01 4.42 -1.598982170e-01 -4.937436822e-01 -8.910571198e-01 4.44 -1.559558985e-01 -4.708453165e-01 -8.639799630e-01 4.46 -1.521052000e-01 -4.485804748e-01 -8.373581749e-01 4.48 -1.483441375e-01 -4.269841491e-01 -8.112072966e-01 4.50 -1.446707652e-01 -4.060887702e-01 -7.855466533e-01 4.52 -1.407017019e-01 -3.848533003e-01 -7.584854585e-01 4.54 -1.316643832e-01 -3.504052711e-01 -7.064205352e-01 4.56 -1.059278792e-01 -2.734411761e-01 -5.719414455e-01 4.58 -5.284657278e-02 -1.316110940e-01 -2.959415947e-01 4.60 -2.188290583e-23 -1.307291745e-22 -1.317035923e-22 4.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 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