# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Kumar-P-Ludhwani-M-M-Das-S-et-al--Fe-H # implementation = 2023--Kumar-P--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 2023-04-28 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 5.463264628e+02 nan nan 0.88 4.901092730e+02 nan nan 0.90 4.400298018e+02 nan nan 0.92 3.953776686e+02 nan nan 0.94 3.555355383e+02 nan nan 0.96 3.199837291e+02 4.873174282e+02 5.581613484e+02 0.98 2.882890904e+02 4.413818788e+02 5.063009235e+02 1.00 2.600054779e+02 4.000182614e+02 4.596124349e+02 1.02 2.347121640e+02 3.627853450e+02 4.175545088e+02 1.04 2.120464205e+02 3.291914516e+02 3.796762207e+02 1.06 1.916774538e+02 2.988314652e+02 3.455429621e+02 1.08 1.732802585e+02 2.714174212e+02 3.147428003e+02 1.10 1.566490773e+02 2.466893188e+02 2.869046378e+02 1.12 1.416243680e+02 2.243865163e+02 2.617420979e+02 1.14 1.280475632e+02 2.042692446e+02 2.389681673e+02 1.16 1.157565647e+02 1.861110228e+02 2.182691198e+02 1.18 1.046194007e+02 1.696968957e+02 1.994032801e+02 1.20 9.453202111e+01 1.548141870e+02 1.821700153e+02 1.22 8.540424302e+01 1.412300360e+02 1.664175815e+02 1.24 7.714932100e+01 1.287747508e+02 1.520317948e+02 1.26 6.966842719e+01 1.173339262e+02 1.389096207e+02 1.28 6.286844101e+01 1.068376711e+02 1.269426279e+02 1.30 5.666863567e+01 9.723848523e+01 1.160259119e+02 1.32 5.101815403e+01 8.848181658e+01 1.060624629e+02 1.34 4.586970740e+01 8.050683786e+01 9.696364719e+01 1.36 4.117072255e+01 7.324697288e+01 8.863709475e+01 1.38 3.687396887e+01 6.663326131e+01 8.099563920e+01 1.40 3.294668181e+01 6.060178355e+01 7.395067293e+01 1.42 2.936184641e+01 5.509145725e+01 6.743899442e+01 1.44 2.609721576e+01 5.004957971e+01 6.143391088e+01 1.46 2.312691424e+01 4.542312533e+01 5.591116681e+01 1.48 2.042037810e+01 4.116470095e+01 5.083985242e+01 1.50 1.794976244e+01 3.723521000e+01 4.618352202e+01 1.52 1.569138561e+01 3.360776281e+01 4.190162347e+01 1.54 1.363007117e+01 3.026656969e+01 3.796283653e+01 1.56 1.175480025e+01 2.719537639e+01 3.433741669e+01 1.58 1.006215024e+01 2.437545658e+01 3.099607960e+01 1.60 8.541186102e+00 2.178320689e+01 2.791146102e+01 1.62 7.166358116e+00 1.939642411e+01 2.506330990e+01 1.64 5.925979785e+00 1.719546433e+01 2.243908578e+01 1.66 4.811456195e+00 1.516459358e+01 2.002503346e+01 1.68 3.814202107e+00 1.329435283e+01 1.781021313e+01 1.70 2.925938663e+00 1.157559688e+01 1.577881656e+01 1.72 2.139530729e+00 9.998337260e+00 1.391435763e+01 1.74 1.447050522e+00 8.555102520e+00 1.220282168e+01 1.76 8.404094334e-01 7.239061893e+00 1.063503899e+01 1.78 3.110345732e-01 6.042556013e+00 9.204158440e+00 1.80 -1.503004778e-01 4.956473347e+00 7.902889925e+00 1.82 -5.523608515e-01 3.972577279e+00 6.723258135e+00 1.84 -9.006745109e-01 3.083385254e+00 5.656302582e+00 1.86 -1.200762171e+00 2.284726117e+00 4.691174464e+00 1.88 -1.456924139e+00 1.573797090e+00 3.818282398e+00 1.90 -1.675152321e+00 9.469333714e-01 3.027332731e+00 1.92 -1.860703871e+00 4.005908589e-01 2.314051297e+00 1.94 -2.019097425e+00 -7.049441796e-02 1.673701270e+00 1.96 -2.155714067e+00 -4.739132892e-01 1.099711553e+00 1.98 -2.276730891e+00 -8.229425855e-01 5.768256952e-01 2.00 -2.382084830e+00 -1.123211578e+00 1.004220237e-01 2.02 -2.470820154e+00 -1.380533303e+00 -3.326090494e-01 2.04 -2.542001115e+00 -1.601422115e+00 -7.253492952e-01 2.06 -2.595672014e+00 -1.791814383e+00 -1.080866258e+00 2.08 -2.634085246e+00 -1.957480533e+00 -1.402125542e+00 2.10 -2.659564251e+00 -2.102970598e+00 -1.691095138e+00 2.12 -2.675443851e+00 -2.232069906e+00 -1.950842429e+00 2.14 -2.682900545e+00 -2.346630276e+00 -2.180719869e+00 2.16 -2.683069948e+00 -2.448400925e+00 -2.379844409e+00 2.18 -2.677465779e+00 -2.539105338e+00 -2.548055601e+00 2.20 -2.667840670e+00 -2.619620863e+00 -2.685671641e+00 2.22 -2.656054342e+00 -2.693369441e+00 -2.793723338e+00 2.24 -2.644367227e+00 -2.758445424e+00 -2.875058069e+00 2.26 -2.633318843e+00 -2.814023330e+00 -2.932815617e+00 2.28 -2.625792646e+00 -2.859087253e+00 -2.970090408e+00 2.30 -2.619212127e+00 -2.892394480e+00 -2.989927533e+00 2.32 -2.612416476e+00 -2.913198838e+00 -2.995527397e+00 2.34 -2.604287402e+00 -2.922498855e+00 -2.990786788e+00 2.36 -2.593565927e+00 -2.922086210e+00 -2.979346746e+00 2.38 -2.579586065e+00 -2.914035673e+00 -2.964514823e+00 2.40 -2.562572217e+00 -2.900384143e+00 -2.949487609e+00 2.42 -2.542728862e+00 -2.882823709e+00 -2.937011841e+00 2.44 -2.520025476e+00 -2.861771403e+00 -2.926823294e+00 2.46 -2.494369287e+00 -2.837272549e+00 -2.920762312e+00 2.48 -2.465577302e+00 -2.809345097e+00 -2.915794924e+00 2.50 -2.433293951e+00 -2.777998707e+00 -2.910307524e+00 2.52 -2.397169698e+00 -2.743359973e+00 -2.902807300e+00 2.54 -2.357019672e+00 -2.706377869e+00 -2.892294887e+00 2.56 -2.312708075e+00 -2.668399666e+00 -2.878099368e+00 2.58 -2.264146654e+00 -2.629525550e+00 -2.860384764e+00 2.60 -2.211731287e+00 -2.593030372e+00 -2.839512682e+00 2.62 -2.156099771e+00 -2.557394840e+00 -2.815765010e+00 2.64 -2.097752530e+00 -2.522220717e+00 -2.789118254e+00 2.66 -2.037139688e+00 -2.487062725e+00 -2.759469254e+00 2.68 -1.974707015e+00 -2.451472276e+00 -2.726668391e+00 2.70 -1.910897316e+00 -2.415000685e+00 -2.690482646e+00 2.72 -1.846150620e+00 -2.377480055e+00 -2.650819907e+00 2.74 -1.780904368e+00 -2.339141066e+00 -2.607689920e+00 2.76 -1.715593600e+00 -2.300032265e+00 -2.561100167e+00 2.78 -1.650651137e+00 -2.260170090e+00 -2.511062772e+00 2.80 -1.586445384e+00 -2.219563821e+00 -2.457868630e+00 2.82 -1.523105353e+00 -2.178205126e+00 -2.402125316e+00 2.84 -1.460682499e+00 -2.136022805e+00 -2.344400893e+00 2.86 -1.399221247e+00 -2.092874548e+00 -2.285245434e+00 2.88 -1.338764611e+00 -2.048606266e+00 -2.225204601e+00 2.90 -1.279354332e+00 -2.003061542e+00 -2.164819596e+00 2.92 -1.221030997e+00 -1.956081808e+00 -2.104627085e+00 2.94 -1.163834162e+00 -1.907506524e+00 -2.045159115e+00 2.96 -1.107785277e+00 -1.857247927e+00 -1.986942998e+00 2.98 -1.052842316e+00 -1.805490922e+00 -1.929636078e+00 3.00 -9.989481742e-01 -1.752482562e+00 -1.875296858e+00 3.02 -9.460427039e-01 -1.698462609e+00 -1.823006884e+00 3.04 -8.940558693e-01 -1.643645437e+00 -1.772547885e+00 3.06 -8.429162424e-01 -1.588238537e+00 -1.723628548e+00 3.08 -7.925593224e-01 -1.532448836e+00 -1.675956748e+00 3.10 -7.429219801e-01 -1.476482929e+00 -1.629239834e+00 3.12 -6.939666900e-01 -1.420547311e+00 -1.583188699e+00 3.14 -6.458147555e-01 -1.364839568e+00 -1.537635636e+00 3.16 -5.986455571e-01 -1.309531932e+00 -1.492556506e+00 3.18 -5.526368473e-01 -1.254792805e+00 -1.447935943e+00 3.20 -5.079642911e-01 -1.200777677e+00 -1.403759416e+00 3.22 -4.647993077e-01 -1.147532023e+00 -1.360009944e+00 3.24 -4.233028579e-01 -1.095040085e+00 -1.316656704e+00 3.26 -3.836290690e-01 -1.043282745e+00 -1.273664358e+00 3.28 -3.459260515e-01 -9.922404048e-01 -1.230985072e+00 3.30 -3.103350379e-01 -9.418945288e-01 -1.188553648e+00 3.32 -2.769894452e-01 -8.922723766e-01 -1.146302995e+00 3.34 -2.460138514e-01 -8.434524955e-01 -1.104165488e+00 3.36 -2.175228646e-01 -7.955147796e-01 -1.062073042e+00 3.38 -1.916198446e-01 -7.485370282e-01 -1.019957186e+00 3.40 -1.683954051e-01 -7.025940141e-01 -9.777497062e-01 3.42 -1.479255803e-01 -6.577571763e-01 -9.354289545e-01 3.44 -1.257067577e-01 -6.140959161e-01 -8.930568395e-01 3.46 -1.109762997e-01 -5.716733329e-01 -8.507043013e-01 3.48 -9.866076557e-02 -5.305444101e-01 -8.084422820e-01 3.50 -8.848524066e-02 -4.907568005e-01 -7.663418057e-01 3.52 -8.016976379e-02 -4.523544243e-01 -7.244740630e-01 3.54 -7.342698534e-02 -4.153832693e-01 -6.829104973e-01 3.56 -6.795966559e-02 -3.798946225e-01 -6.417228966e-01 3.58 -6.345880341e-02 -3.459411370e-01 -6.009834895e-01 3.60 -5.960588700e-02 -3.135710657e-01 -5.607650476e-01 3.62 -5.616862130e-02 -2.828201313e-01 -5.211324607e-01 3.64 -5.304288421e-02 -2.510890603e-01 -4.821172537e-01 3.66 -5.014933930e-02 -2.236386095e-01 -4.437433115e-01 3.68 -4.742972852e-02 -1.976466625e-01 -4.060355153e-01 3.70 -4.483715415e-02 -1.729764608e-01 -3.690056643e-01 3.72 -4.232709670e-02 -1.494923204e-01 -3.326304728e-01 3.74 -3.985564278e-02 -1.270597525e-01 -2.968824151e-01 3.76 -3.737950544e-02 -1.055455997e-01 -2.617356253e-01 3.78 -3.484874287e-02 -8.481816840e-02 -2.271660711e-01 3.80 -3.219815950e-02 -6.474737765e-02 -1.931517247e-01 3.82 -2.936693672e-02 -4.522159611e-02 -1.596950666e-01 3.84 -2.631793186e-02 -2.623717303e-02 -1.268902459e-01 3.86 -2.302094953e-02 -7.857130582e-03 -9.485615176e-02 3.88 -1.944744316e-02 9.850947251e-03 -6.371410683e-02 3.90 -1.557109753e-02 2.681732683e-02 -3.358782203e-02 3.92 -1.136889256e-02 4.296998751e-02 -4.603209090e-03 3.94 -6.833987715e-03 5.823498261e-02 2.311186827e-02 3.96 -1.943208635e-03 7.253613733e-02 4.942807838e-02 3.98 3.035790278e-03 8.579560624e-02 7.421494269e-02 4.00 7.257044529e-03 9.793489815e-02 9.734136342e-02 4.02 1.120014181e-02 1.088789057e-01 1.186746900e-01 4.04 1.611361700e-02 1.186922221e-01 1.380812529e-01 4.06 2.200862522e-02 1.268489719e-01 1.554246298e-01 4.08 2.832742161e-02 1.330701572e-01 1.705750517e-01 4.10 3.412181987e-02 1.381869645e-01 1.834544023e-01 4.12 3.888699673e-02 1.424259981e-01 1.940066015e-01 4.14 4.253090588e-02 1.454489376e-01 2.018252104e-01 4.16 4.515929472e-02 1.471028959e-01 2.069721167e-01 4.18 4.696566997e-02 1.474807991e-01 2.098695684e-01 4.20 6.585487642e-02 1.871426350e-01 2.627731941e-01 4.22 6.732346473e-02 1.891863176e-01 2.692240637e-01 4.24 6.637226089e-02 1.847825273e-01 2.654882563e-01 4.26 6.512465217e-02 1.798124691e-01 2.604986087e-01 4.28 6.360177438e-02 1.743569827e-01 2.544070975e-01 4.30 6.184142483e-02 1.684969078e-01 2.473656993e-01 4.32 5.988159767e-02 1.623130842e-01 2.395263907e-01 4.34 5.776028705e-02 1.558863515e-01 2.310411482e-01 4.36 5.551548709e-02 1.492975496e-01 2.220619484e-01 4.38 5.318519195e-02 1.426275181e-01 2.127407678e-01 4.40 5.080739577e-02 1.359570968e-01 2.032295831e-01 4.42 4.841465427e-02 1.293526230e-01 1.936586171e-01 4.44 4.601776947e-02 1.228224240e-01 1.840710779e-01 4.46 4.362210495e-02 1.163603249e-01 1.744884198e-01 4.48 4.123302433e-02 1.099601504e-01 1.649320973e-01 4.50 3.885589119e-02 1.036157256e-01 1.554235647e-01 4.52 3.649606912e-02 9.732285099e-02 1.459842765e-01 4.54 3.415892173e-02 9.109045794e-02 1.366356869e-01 4.56 3.184981260e-02 8.493283360e-02 1.273992504e-01 4.58 2.957410534e-02 7.886428090e-02 1.182964213e-01 4.60 2.733716353e-02 7.289910275e-02 1.093486541e-01 4.62 2.514493817e-02 6.705316844e-02 1.005797527e-01 4.64 2.300572979e-02 6.134861277e-02 9.202291916e-02 4.66 2.092842633e-02 5.580913689e-02 8.371370534e-02 4.68 1.892191574e-02 5.045844196e-02 7.568766294e-02 4.70 1.699508593e-02 4.532022914e-02 6.798034371e-02 4.72 1.515682484e-02 4.041819958e-02 6.062729937e-02 4.74 1.341602042e-02 3.577605445e-02 5.366408167e-02 4.76 1.178156059e-02 3.141749489e-02 4.712624234e-02 4.78 1.026233328e-02 2.736622208e-02 4.104933312e-02 4.80 8.867226439e-03 2.364593717e-02 3.546890576e-02 4.82 7.602538268e-03 2.027343538e-02 3.041015307e-02 4.84 6.464208074e-03 1.723788820e-02 2.585683230e-02 4.86 5.445585437e-03 1.452156117e-02 2.178234175e-02 4.88 4.540019937e-03 1.210671983e-02 1.816007975e-02 4.90 3.740861154e-03 9.975629744e-03 1.496344462e-02 4.92 3.041458669e-03 8.110556450e-03 1.216583467e-02 4.94 2.435162061e-03 6.493765496e-03 9.740648244e-03 4.96 1.915320911e-03 5.107522429e-03 7.661283644e-03 4.98 1.475284799e-03 3.934092797e-03 5.901139195e-03 5.00 1.108403305e-03 2.955742146e-03 4.433613220e-03 5.02 8.080260093e-04 2.154736025e-03 3.232104037e-03 5.04 5.675024921e-04 1.513339979e-03 2.270009968e-03 5.06 3.801823336e-04 1.013819556e-03 1.520729334e-03 5.08 2.394151139e-04 6.384403036e-04 9.576604554e-04 5.10 1.385504131e-04 3.694677683e-04 5.542016525e-04 5.12 7.093781151e-05 1.891674974e-04 2.837512461e-04 5.14 2.992688923e-05 7.980503795e-05 1.197075569e-04 5.16 8.867226439e-06 2.364593717e-05 3.546890576e-05 5.18 1.108403305e-06 2.955742146e-06 4.433613220e-06 5.20 -1.165309103e-14 -3.107490942e-14 -4.661236414e-14 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 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00