# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Nb # implementation = 2022--Fereidonnejad-R--Al-Nb--LAMMPS--ipr1 # composition = Al3Nb # 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 2022-10-04 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 2.178214234e+02 nan nan 0.92 2.058684373e+02 nan nan 0.94 1.945190622e+02 nan nan 0.96 1.837439347e+02 nan nan 0.98 1.735150939e+02 2.088838550e+02 nan 1.00 1.638059149e+02 1.983561634e+02 nan 1.02 1.545910459e+02 1.883112320e+02 2.012227428e+02 1.04 1.458463477e+02 1.787280398e+02 1.913591922e+02 1.06 1.375488361e+02 1.695864468e+02 1.819346905e+02 1.08 1.296766275e+02 1.608671591e+02 1.729306491e+02 1.10 1.222088866e+02 1.525516939e+02 1.643292417e+02 1.12 1.151257769e+02 1.446223471e+02 1.561133742e+02 1.14 1.084084129e+02 1.370621613e+02 1.482666551e+02 1.16 1.020388156e+02 1.298548956e+02 1.407733672e+02 1.18 9.599986897e+01 1.229849962e+02 1.336184405e+02 1.20 9.027527950e+01 1.164375687e+02 1.267874265e+02 1.22 8.484953685e+01 1.101983506e+02 1.202664725e+02 1.24 7.970787680e+01 1.042536858e+02 1.140422984e+02 1.26 7.483624582e+01 9.859049959e+01 1.081021732e+02 1.28 7.022126729e+01 9.319627467e+01 1.024338926e+02 1.30 6.585020939e+01 8.805902833e+01 9.702575834e+01 1.32 6.171095442e+01 8.316729030e+01 9.186655736e+01 1.34 5.779196962e+01 7.851008164e+01 8.694554223e+01 1.36 5.408227936e+01 7.407689439e+01 8.225241237e+01 1.38 5.057143860e+01 6.985767206e+01 7.777729590e+01 1.40 4.724950767e+01 6.584279089e+01 7.351073230e+01 1.42 4.410702821e+01 6.202304188e+01 6.944365573e+01 1.44 4.113500020e+01 5.838961350e+01 6.556737895e+01 1.46 3.832486016e+01 5.493407513e+01 6.187357800e+01 1.48 3.566846032e+01 5.164836120e+01 5.835427737e+01 1.50 3.315804876e+01 4.852475583e+01 5.500183586e+01 1.52 3.078625056e+01 4.555587829e+01 5.180893291e+01 1.54 2.854604980e+01 4.273466887e+01 4.876855559e+01 1.56 2.643077235e+01 4.005437544e+01 4.587398598e+01 1.58 2.443406959e+01 3.750854047e+01 4.311878915e+01 1.60 2.254990282e+01 3.509098869e+01 4.049680158e+01 1.62 2.077252840e+01 3.279581508e+01 3.800212004e+01 1.64 1.909648370e+01 3.061737356e+01 3.562909097e+01 1.66 1.751657352e+01 2.855026596e+01 3.337230017e+01 1.68 1.602785739e+01 2.658933153e+01 3.122656304e+01 1.70 1.462563725e+01 2.472963689e+01 2.918691511e+01 1.72 1.330544587e+01 2.296646634e+01 2.724860300e+01 1.74 1.206303574e+01 2.129531260e+01 2.540707571e+01 1.76 1.089436854e+01 1.971186795e+01 2.365797631e+01 1.78 9.795605004e+00 1.821201567e+01 2.199713390e+01 1.80 8.763095429e+00 1.679182192e+01 2.042055597e+01 1.82 7.793370481e+00 1.544752788e+01 1.892442097e+01 1.84 6.883132523e+00 1.417554225e+01 1.750507128e+01 1.86 6.029247331e+00 1.297243408e+01 1.615900641e+01 1.88 5.228736202e+00 1.183492585e+01 1.488287646e+01 1.90 4.478768442e+00 1.075988689e+01 1.367347588e+01 1.92 3.776654204e+00 9.744326998e+00 1.252773750e+01 1.94 3.119837680e+00 8.785390438e+00 1.144272672e+01 1.96 2.505890602e+00 7.880350082e+00 1.041563602e+01 1.98 1.932506063e+00 7.026601851e+00 9.443779656e+00 2.00 1.397492625e+00 6.221659378e+00 8.524588563e+00 2.02 8.987687203e-01 5.463148899e+00 7.655605495e+00 2.04 4.343573001e-01 4.748804345e+00 6.834480333e+00 2.06 2.380758173e-03 4.076462657e+00 6.058965596e+00 2.08 -3.989439139e-01 3.444059288e+00 5.326912145e+00 2.10 -7.713097390e-01 2.849623901e+00 4.636265038e+00 2.12 -1.116324142e+00 2.291276241e+00 3.985059582e+00 2.14 -1.435513132e+00 1.767222191e+00 3.371417524e+00 2.16 -1.730325281e+00 1.275749990e+00 2.793543408e+00 2.18 -2.002135515e+00 8.152266101e-01 2.249721084e+00 2.20 -2.252248720e+00 3.840942908e-01 1.738310352e+00 2.22 -2.481903178e+00 -1.913278106e-02 1.257743746e+00 2.24 -2.692273835e+00 -3.958716468e-01 8.065234580e-01 2.26 -2.884475418e+00 -7.474736213e-01 3.832183735e-01 2.28 -3.059565391e+00 -1.075227204e+00 -1.353875704e-02 2.30 -3.218546784e+00 -1.380360867e+00 -3.850540358e-01 2.32 -3.362370871e+00 -1.664045722e+00 -7.325750266e-01 2.34 -3.491939728e+00 -1.927398076e+00 -1.057293250e+00 2.36 -3.608108667e+00 -2.171481874e+00 -1.360346578e+00 2.38 -3.711688548e+00 -2.397311040e+00 -1.642821533e+00 2.40 -3.803447982e+00 -2.605851711e+00 -1.905755483e+00 2.42 -3.884115431e+00 -2.798024383e+00 -2.150138757e+00 2.44 -3.954381199e+00 -2.974705959e+00 -2.376916664e+00 2.46 -4.014899334e+00 -3.136731705e+00 -2.586991430e+00 2.48 -4.066289430e+00 -3.284897132e+00 -2.781224056e+00 2.50 -4.109138352e+00 -3.419959788e+00 -2.960436102e+00 2.52 -4.144001864e+00 -3.542640969e+00 -3.125411384e+00 2.54 -4.171406192e+00 -3.653627369e+00 -3.276897621e+00 2.56 -4.191849500e+00 -3.753572643e+00 -3.415607989e+00 2.58 -4.205803296e+00 -3.843098912e+00 -3.542222630e+00 2.60 -4.213713777e+00 -3.922798200e+00 -3.657390088e+00 2.62 -4.216003097e+00 -3.993233801e+00 -3.761728686e+00 2.64 -4.213070584e+00 -4.054941599e+00 -3.855827845e+00 2.66 -4.205293887e+00 -4.108431321e+00 -3.940249352e+00 2.68 -4.193030078e+00 -4.154187733e+00 -4.015528568e+00 2.70 -4.176616687e+00 -4.192671794e+00 -4.082175590e+00 2.72 -4.156372699e+00 -4.224321747e+00 -4.140676361e+00 2.74 -4.132599491e+00 -4.249554169e+00 -4.191493736e+00 2.76 -4.105581732e+00 -4.268764975e+00 -4.235068501e+00 2.78 -4.075588230e+00 -4.282330374e+00 -4.271820348e+00 2.80 -4.042872743e+00 -4.290607781e+00 -4.302148810e+00 2.82 -4.007674748e+00 -4.293936697e+00 -4.326434159e+00 2.84 -3.970219263e+00 -4.292639542e+00 -4.345038259e+00 2.86 -3.930668636e+00 -4.287022450e+00 -4.358305391e+00 2.88 -3.889105920e+00 -4.277376037e+00 -4.366563034e+00 2.90 -3.846072431e+00 -4.263976125e+00 -4.370122620e+00 2.92 -3.801613740e+00 -4.247084440e+00 -4.369280254e+00 2.94 -3.755847772e+00 -4.226949278e+00 -4.364317402e+00 2.96 -3.708932566e+00 -4.203806134e+00 -4.355501553e+00 2.98 -3.661016797e+00 -4.177878315e+00 -4.343086847e+00 3.00 -3.612240263e+00 -4.149377515e+00 -4.327314682e+00 3.02 -3.562734342e+00 -4.118503682e+00 -4.308414293e+00 3.04 -3.512622427e+00 -4.085438534e+00 -4.286603300e+00 3.06 -3.462020341e+00 -4.050359440e+00 -4.262088244e+00 3.08 -3.411036724e+00 -4.013470758e+00 -4.235065089e+00 3.10 -3.359773408e+00 -3.974912278e+00 -4.205719710e+00 3.12 -3.308325765e+00 -3.934836341e+00 -4.174228353e+00 3.14 -3.256783040e+00 -3.893387490e+00 -4.140758081e+00 3.16 -3.205228670e+00 -3.850702431e+00 -4.105467196e+00 3.18 -3.153740575e+00 -3.806910411e+00 -4.068505648e+00 3.20 -3.102391444e+00 -3.762133583e+00 -4.030015419e+00 3.22 -3.051248998e+00 -3.716487351e+00 -3.990130899e+00 3.24 -3.000376243e+00 -3.670080695e+00 -3.948979233e+00 3.26 -2.949831703e+00 -3.623016490e+00 -3.906680670e+00 3.28 -2.899669644e+00 -3.575391803e+00 -3.863348880e+00 3.30 -2.849940285e+00 -3.527298177e+00 -3.819091264e+00 3.32 -2.800689989e+00 -3.478821902e+00 -3.774009257e+00 3.34 -2.751961451e+00 -3.430044276e+00 -3.728198603e+00 3.36 -2.703793866e+00 -3.381041849e+00 -3.681749633e+00 3.38 -2.656223091e+00 -3.331886656e+00 -3.634747518e+00 3.40 -2.609281794e+00 -3.282646441e+00 -3.587272519e+00 3.42 -2.562999590e+00 -3.233384871e+00 -3.539400223e+00 3.44 -2.517403168e+00 -3.184161732e+00 -3.491201769e+00 3.46 -2.472516408e+00 -3.135033124e+00 -3.442744063e+00 3.48 -2.428360489e+00 -3.086051642e+00 -3.394084146e+00 3.50 -2.384953982e+00 -3.037266548e+00 -3.345136533e+00 3.52 -2.342312941e+00 -2.988723931e+00 -3.295607993e+00 3.54 -2.300450980e+00 -2.940466868e+00 -3.246183365e+00 3.56 -2.259379341e+00 -2.892535565e+00 -3.197317419e+00 3.58 -2.219106957e+00 -2.844967498e+00 -3.148517130e+00 3.60 -2.179640503e+00 -2.797797541e+00 -3.099824881e+00 3.62 -2.140984443e+00 -2.751058093e+00 -3.051280247e+00 3.64 -2.103141068e+00 -2.704779190e+00 -3.002920133e+00 3.66 -2.066110525e+00 -2.658988616e+00 -2.954778909e+00 3.68 -2.029890851e+00 -2.613712002e+00 -2.906888539e+00 3.70 -1.994477988e+00 -2.568972925e+00 -2.859278708e+00 3.72 -1.959865806e+00 -2.524792994e+00 -2.811976932e+00 3.74 -1.926046118e+00 -2.481191933e+00 -2.765008677e+00 3.76 -1.893008696e+00 -2.438187654e+00 -2.718397460e+00 3.78 -1.860741292e+00 -2.395796331e+00 -2.672164956e+00 3.80 -1.829229651e+00 -2.354032459e+00 -2.626331092e+00 3.82 -1.798457542e+00 -2.312908915e+00 -2.580914140e+00 3.84 -1.768406788e+00 -2.272437007e+00 -2.535930806e+00 3.86 -1.739057311e+00 -2.232626521e+00 -2.491396314e+00 3.88 -1.710387186e+00 -2.193485756e+00 -2.447324486e+00 3.90 -1.682372711e+00 -2.155021568e+00 -2.403727818e+00 3.92 -1.654988501e+00 -2.117239387e+00 -2.360617553e+00 3.94 -1.628207596e+00 -2.080143247e+00 -2.318003753e+00 3.96 -1.602001601e+00 -2.043735804e+00 -2.275895359e+00 3.98 -1.576340848e+00 -2.008018346e+00 -2.234300260e+00 4.00 -1.551194590e+00 -1.972990803e+00 -2.193225352e+00 4.02 -1.527067303e+00 -1.938651751e+00 -2.152676590e+00 4.04 -1.510023720e+00 -1.904998411e+00 -2.112659048e+00 4.06 -1.476853510e+00 -1.872026653e+00 -2.073176969e+00 4.08 -1.335633839e+00 -1.839730981e+00 -2.034233813e+00 4.10 -1.303698763e+00 -1.808104536e+00 -1.995832305e+00 4.12 -1.276478382e+00 -1.777139087e+00 -1.957974477e+00 4.14 -1.249738333e+00 -1.746825024e+00 -1.920661716e+00 4.16 -1.223475396e+00 -1.717151358e+00 -1.883894798e+00 4.18 -1.197686025e+00 -1.688105722e+00 -1.847673928e+00 4.20 -1.172366373e+00 -1.659674380e+00 -1.811998779e+00 4.22 -1.147512318e+00 -1.631842243e+00 -1.776868525e+00 4.24 -1.123119490e+00 -1.604592895e+00 -1.742281871e+00 4.26 -1.099183290e+00 -1.577761973e+00 -1.708237088e+00 4.28 -1.075698914e+00 -1.548423001e+00 -1.674732040e+00 4.30 -1.052661373e+00 -1.507921125e+00 -1.641764215e+00 4.32 -1.030065512e+00 -1.445635104e+00 -1.609330748e+00 4.34 -1.007906023e+00 -1.406430109e+00 -1.577428449e+00 4.36 -9.861774685e-01 -1.382627563e+00 -1.546053824e+00 4.38 -9.648742941e-01 -1.358996807e+00 -1.515203102e+00 4.40 -9.431542305e-01 -1.335537662e+00 -1.484872252e+00 4.42 -9.059259430e-01 -1.312252983e+00 -1.455057008e+00 4.44 -8.080290317e-01 -1.289148353e+00 -1.425752882e+00 4.46 -5.381105426e-01 -1.266231682e+00 -1.396955190e+00 4.48 -2.792017516e-01 -1.243512763e+00 -1.368659062e+00 4.50 -2.735485808e-01 -1.221002780e+00 -1.340859464e+00 4.52 -2.680086729e-01 -1.198713801e+00 -1.313551210e+00 4.54 -2.625797718e-01 -1.176658295e+00 -1.286728978e+00 4.56 -2.572596633e-01 -1.154848674e+00 -1.260387322e+00 4.58 -2.520461749e-01 -1.133296887e+00 -1.234520690e+00 4.60 -2.469371752e-01 -1.112014089e+00 -1.209123430e+00 4.62 -2.419305732e-01 -1.091010371e+00 -1.184189806e+00 4.64 -2.370243185e-01 -1.070294578e+00 -1.159714005e+00 4.66 -2.322163997e-01 -1.049874190e+00 -1.135690153e+00 4.68 -2.275048450e-01 -1.029755284e+00 -1.112112320e+00 4.70 -2.228877208e-01 -1.009942540e+00 -1.088974531e+00 4.72 -2.183631315e-01 -9.904393088e-01 -1.066270772e+00 4.74 -2.139292188e-01 -9.712477049e-01 -1.043995004e+00 4.76 -2.095841613e-01 -9.523687322e-01 -1.022141164e+00 4.78 -2.053261737e-01 -9.338024176e-01 -1.000703177e+00 4.80 -2.011535064e-01 -9.155479512e-01 -9.796749583e-01 4.82 -1.970644447e-01 -8.976038228e-01 -9.590504247e-01 4.84 -1.930573083e-01 -8.799679482e-01 -9.388234963e-01 4.86 -1.891304508e-01 -8.626377841e-01 -9.189881038e-01 4.88 -1.852822589e-01 -8.456104267e-01 -8.995381934e-01 4.90 -1.815111519e-01 -8.288826953e-01 -8.804677314e-01 4.92 -1.774021450e-01 -8.109050653e-01 -8.602170298e-01 4.94 -1.677291079e-01 -7.719056860e-01 -8.189257458e-01 4.96 -1.390498076e-01 -6.573511849e-01 -7.009801611e-01 4.98 -7.495579563e-02 -3.793403085e-01 -4.106520949e-01 5.00 -9.347525443e-23 -3.607037758e-22 -3.907406568e-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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