# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Tramontina-D-R-Deluigi-O-R-Pinzon-R-et-al--Fe-Cu-Ni # implementation = 2023--Tramontina-D-R--Fe-Cu-Ni--LAMMPS--ipr1 # composition = Cu3Fe # 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 2023-06-29 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 6.112744865e+02 nan nan 0.92 5.509003004e+02 nan nan 0.94 4.977898566e+02 nan nan 0.96 4.508429963e+02 nan nan 0.98 4.091521634e+02 nan nan 1.00 3.718957021e+02 5.548060334e+02 6.368295258e+02 1.02 3.383445157e+02 5.036198321e+02 5.799495651e+02 1.04 3.079477090e+02 4.579051873e+02 5.286515404e+02 1.06 2.803478764e+02 4.171856278e+02 4.822534752e+02 1.08 2.553041960e+02 3.808772947e+02 4.401939271e+02 1.10 2.326122802e+02 3.484191008e+02 4.019850384e+02 1.12 2.121103373e+02 3.193447031e+02 3.673350423e+02 1.14 1.936175693e+02 2.932492951e+02 3.360597186e+02 1.16 1.769351455e+02 2.697803201e+02 3.079663229e+02 1.18 1.618932116e+02 2.486280729e+02 2.828027983e+02 1.20 1.483636699e+02 2.295254088e+02 2.602333567e+02 1.22 1.362389299e+02 2.122187023e+02 2.399318641e+02 1.24 1.254140545e+02 1.964322141e+02 2.215966545e+02 1.26 1.157392167e+02 1.819497139e+02 2.049601541e+02 1.28 1.070504721e+02 1.686291637e+02 1.897975901e+02 1.30 9.918932445e+01 1.563547968e+02 1.759255288e+02 1.32 9.201121829e+01 1.450336272e+02 1.631922861e+02 1.34 8.540687402e+01 1.345698306e+02 1.514703325e+02 1.36 7.928810288e+01 1.248836994e+02 1.406448852e+02 1.38 7.357720861e+01 1.159066985e+02 1.306214538e+02 1.40 6.820609135e+01 1.075783053e+02 1.213420211e+02 1.42 6.312483157e+01 9.984352244e+01 1.127474618e+02 1.44 5.829546980e+01 9.265487477e+01 1.047802825e+02 1.46 5.369775068e+01 8.597249075e+01 9.739735017e+01 1.48 4.933110568e+01 7.976369597e+01 9.056201688e+01 1.50 4.520184148e+01 7.400225132e+01 8.424402212e+01 1.52 4.131638827e+01 6.865784516e+01 7.841757948e+01 1.54 3.767281294e+01 6.368207709e+01 7.303304721e+01 1.56 3.426331478e+01 5.903410072e+01 6.803940068e+01 1.58 3.107393576e+01 5.467672300e+01 6.339186033e+01 1.60 2.809158446e+01 5.057758631e+01 5.905497699e+01 1.62 2.529994987e+01 4.670948478e+01 5.499876205e+01 1.64 2.267533701e+01 4.304986417e+01 5.119753677e+01 1.66 2.019508516e+01 3.958864720e+01 4.763013328e+01 1.68 1.783805984e+01 3.632235775e+01 4.427829333e+01 1.70 1.559124799e+01 3.324946565e+01 4.112455922e+01 1.72 1.346232072e+01 3.036544273e+01 3.815073381e+01 1.74 1.146161034e+01 2.766143558e+01 3.533537167e+01 1.76 9.598780229e+00 2.512169320e+01 3.265313060e+01 1.78 7.884944532e+00 2.272966293e+01 3.008481400e+01 1.80 6.332408798e+00 2.047481237e+01 2.761960782e+01 1.82 4.940357553e+00 1.834729727e+01 2.524604875e+01 1.84 3.697696976e+00 1.633791168e+01 2.295308580e+01 1.86 2.593776279e+00 1.443784357e+01 2.073054290e+01 1.88 1.619421730e+00 1.263789658e+01 1.856903110e+01 1.90 7.662889657e-01 1.093323295e+01 1.646681412e+01 1.92 2.631383362e-02 9.328445389e+00 1.443724143e+01 1.94 -6.082642723e-01 7.829336141e+00 1.249735181e+01 1.96 -1.145115921e+00 6.442074505e+00 1.066674202e+01 1.98 -1.593162591e+00 5.170694004e+00 8.961169817e+00 2.00 -1.962660772e+00 4.016828598e+00 7.391930633e+00 2.02 -2.263962907e+00 2.979589526e+00 5.966285345e+00 2.04 -2.507259015e+00 2.050068380e+00 4.679030233e+00 2.06 -2.702586212e+00 1.219457733e+00 3.522413067e+00 2.08 -2.859824299e+00 4.815977871e-01 2.488874704e+00 2.10 -2.988685757e+00 -1.694820554e-01 1.570935504e+00 2.12 -3.097719701e+00 -7.399095747e-01 7.613507089e-01 2.14 -3.190161194e+00 -1.235904213e+00 5.298837274e-02 2.16 -3.267562003e+00 -1.663602418e+00 -5.614500406e-01 2.18 -3.331428320e+00 -2.029009738e+00 -1.089382354e+00 2.20 -3.383107494e+00 -2.337991421e+00 -1.538279770e+00 2.22 -3.423715057e+00 -2.596255342e+00 -1.915830831e+00 2.24 -3.454202077e+00 -2.809392807e+00 -2.230155961e+00 2.26 -3.475487624e+00 -2.982884469e+00 -2.489310680e+00 2.28 -3.488452772e+00 -3.121898889e+00 -2.701035672e+00 2.30 -3.493921890e+00 -3.231618780e+00 -2.872829803e+00 2.32 -3.492718307e+00 -3.317262613e+00 -3.012038404e+00 2.34 -3.485622652e+00 -3.383959860e+00 -3.125914822e+00 2.36 -3.473056002e+00 -3.436657037e+00 -3.221465554e+00 2.38 -3.455363155e+00 -3.478355702e+00 -3.302855603e+00 2.40 -3.432799221e+00 -3.510126212e+00 -3.371549898e+00 2.42 -3.405625757e+00 -3.532876315e+00 -3.428835245e+00 2.44 -3.374172106e+00 -3.547437326e+00 -3.475884541e+00 2.46 -3.338783831e+00 -3.554589574e+00 -3.513754368e+00 2.48 -3.299807617e+00 -3.555073210e+00 -3.543387097e+00 2.50 -3.257588104e+00 -3.549591901e+00 -3.565597306e+00 2.52 -3.212458307e+00 -3.538815256e+00 -3.581061113e+00 2.54 -3.164725452e+00 -3.523352287e+00 -3.590368222e+00 2.56 -3.114660036e+00 -3.503750394e+00 -3.594031700e+00 2.58 -3.062489753e+00 -3.480486717e+00 -3.592503552e+00 2.60 -3.008408580e+00 -3.453991447e+00 -3.586201380e+00 2.62 -2.952590844e+00 -3.424530584e+00 -3.575390287e+00 2.64 -2.895201962e+00 -3.392175582e+00 -3.560185878e+00 2.66 -2.836399529e+00 -3.356943791e+00 -3.540799256e+00 2.68 -2.776325925e+00 -3.318870431e+00 -3.517418046e+00 2.70 -2.715091754e+00 -3.278074011e+00 -3.490219463e+00 2.72 -2.652758289e+00 -3.234718720e+00 -3.459439506e+00 2.74 -2.589335337e+00 -3.188988070e+00 -3.425352687e+00 2.76 -2.524794353e+00 -3.141100090e+00 -3.388251627e+00 2.78 -2.459183666e+00 -3.091358570e+00 -3.348435069e+00 2.80 -2.392688444e+00 -3.040118718e+00 -3.306211137e+00 2.82 -2.325504404e+00 -2.987737959e+00 -3.261891366e+00 2.84 -2.257864858e+00 -2.934558066e+00 -3.215781329e+00 2.86 -2.190048803e+00 -2.880892658e+00 -3.168171525e+00 2.88 -2.122367175e+00 -2.827018876e+00 -3.119327796e+00 2.90 -2.055147033e+00 -2.773101709e+00 -3.069481464e+00 2.92 -1.988719391e+00 -2.719150552e+00 -3.018788982e+00 2.94 -1.923421728e+00 -2.665151212e+00 -2.967289681e+00 2.96 -1.859608305e+00 -2.611082841e+00 -2.914961737e+00 2.98 -1.797619400e+00 -2.556920820e+00 -2.861737952e+00 3.00 -1.737580889e+00 -2.502639302e+00 -2.807515998e+00 3.02 -1.679436928e+00 -2.448212533e+00 -2.752181014e+00 3.04 -1.623130732e+00 -2.393615137e+00 -2.695632494e+00 3.06 -1.568609214e+00 -2.338820725e+00 -2.637817595e+00 3.08 -1.515821392e+00 -2.283799114e+00 -2.578756804e+00 3.10 -1.464717300e+00 -2.228544459e+00 -2.518541877e+00 3.12 -1.415246430e+00 -2.173135417e+00 -2.457389545e+00 3.14 -1.367356316e+00 -2.117659799e+00 -2.395538683e+00 3.16 -1.320991517e+00 -2.062195355e+00 -2.333227003e+00 3.18 -1.276092612e+00 -2.006816038e+00 -2.270685997e+00 3.20 -1.232599296e+00 -1.951601181e+00 -2.208138263e+00 3.22 -1.190482958e+00 -1.896643810e+00 -2.145802677e+00 3.24 -1.149729374e+00 -1.842055768e+00 -2.083902516e+00 3.26 -1.110317939e+00 -1.787968860e+00 -2.022666812e+00 3.28 -1.072220887e+00 -1.734533033e+00 -1.962330246e+00 3.30 -1.035403099e+00 -1.681910945e+00 -1.903133148e+00 3.32 -9.998218464e-01 -1.630290272e+00 -1.845321130e+00 3.34 -9.654267391e-01 -1.579855129e+00 -1.789088635e+00 3.36 -9.321595090e-01 -1.530653942e+00 -1.734434699e+00 3.38 -8.999544103e-01 -1.482698025e+00 -1.681318738e+00 3.40 -8.687380976e-01 -1.435989915e+00 -1.629704042e+00 3.42 -8.384416449e-01 -1.390527279e+00 -1.579557168e+00 3.44 -8.090560541e-01 -1.346304102e+00 -1.530847224e+00 3.46 -7.805889814e-01 -1.303310925e+00 -1.483546063e+00 3.48 -7.530416189e-01 -1.261533827e+00 -1.437626907e+00 3.50 -7.264089003e-01 -1.220954346e+00 -1.393063925e+00 3.52 -7.006801171e-01 -1.181549313e+00 -1.349831309e+00 3.54 -6.758390619e-01 -1.143289995e+00 -1.307901457e+00 3.56 -6.518647026e-01 -1.106142507e+00 -1.267243439e+00 3.58 -6.287312268e-01 -1.070071276e+00 -1.227826155e+00 3.60 -6.064089891e-01 -1.035055068e+00 -1.189639934e+00 3.62 -5.848641122e-01 -1.001072962e+00 -1.152673770e+00 3.64 -5.640595047e-01 -9.680988820e-01 -1.116905479e+00 3.66 -5.439545021e-01 -9.361067057e-01 -1.082301434e+00 3.68 -5.245052827e-01 -9.050804734e-01 -1.048817954e+00 3.70 -5.056660953e-01 -8.750028101e-01 -1.016404176e+00 3.72 -4.873887300e-01 -8.458523805e-01 -9.850046484e-01 3.74 -4.696234400e-01 -8.176014511e-01 -9.545617559e-01 3.76 -4.523187469e-01 -7.902144073e-01 -9.250174795e-01 3.78 -4.354365391e-01 -7.636517859e-01 -8.963145155e-01 3.80 -4.189728554e-01 -7.378702605e-01 -8.683951075e-01 3.82 -4.029295082e-01 -7.128279165e-01 -8.412076050e-01 3.84 -3.873085918e-01 -6.885102418e-01 -8.147441987e-01 3.86 -3.721090098e-01 -6.649133174e-01 -7.890143216e-01 3.88 -3.573224884e-01 -6.420305630e-01 -7.640236995e-01 3.90 -3.429404475e-01 -6.198525843e-01 -7.397731317e-01 3.92 -3.289556002e-01 -5.983677418e-01 -7.162582875e-01 3.94 -3.153622926e-01 -5.775619529e-01 -6.934707271e-01 3.96 -3.021564893e-01 -5.574196868e-01 -6.713983905e-01 3.98 -2.893360509e-01 -5.379239712e-01 -6.500263816e-01 4.00 -2.769012299e-01 -5.190559100e-01 -6.293366828e-01 4.02 -2.648543790e-01 -5.007952091e-01 -6.093085341e-01 4.04 -2.532002279e-01 -4.831199808e-01 -5.899186326e-01 4.06 -2.419448008e-01 -4.660074107e-01 -5.711414589e-01 4.08 -2.310966291e-01 -4.494335700e-01 -5.529492923e-01 4.10 -2.206642686e-01 -4.333732879e-01 -5.353119020e-01 4.12 -2.106547865e-01 -4.178010960e-01 -5.181976219e-01 4.14 -2.010717904e-01 -4.026911088e-01 -5.015732633e-01 4.16 -1.919122172e-01 -3.880176263e-01 -4.854044153e-01 4.18 -1.831665917e-01 -3.737550724e-01 -4.696550626e-01 4.20 -1.748159788e-01 -3.598782520e-01 -4.542883704e-01 4.22 -1.668337477e-01 -3.463673969e-01 -4.392730445e-01 4.24 -1.591862698e-01 -3.332218378e-01 -4.246032065e-01 4.26 -1.518342233e-01 -3.204469018e-01 -4.102795971e-01 4.28 -1.447388447e-01 -3.080494922e-01 -3.963026582e-01 4.30 -1.378585745e-01 -2.960383755e-01 -3.826728973e-01 4.32 -1.311604726e-01 -2.844204833e-01 -3.693856944e-01 4.34 -1.246143850e-01 -2.732012837e-01 -3.564324801e-01 4.36 -1.181900638e-01 -2.623865687e-01 -3.438047760e-01 4.38 -1.118794707e-01 -2.519767484e-01 -3.314937789e-01 4.40 -1.056309501e-01 -2.419694651e-01 -3.194911656e-01 4.42 -9.938680680e-02 -2.323597277e-01 -3.077882446e-01 4.44 -9.333126947e-02 -2.231395902e-01 -2.963767852e-01 4.46 -8.763827849e-02 -2.142964506e-01 -2.852484569e-01 4.48 -8.246359960e-02 -2.058130601e-01 -2.743947394e-01 4.50 -7.726434679e-02 -1.976679108e-01 -2.638073020e-01 4.52 -7.152349242e-02 -1.898356349e-01 -2.534782425e-01 4.54 -6.499168422e-02 -1.822884379e-01 -2.433989629e-01 4.56 -5.764989680e-02 -1.749973660e-01 -2.335621883e-01 4.58 -5.002532494e-02 -1.679370160e-01 -2.239608235e-01 4.60 -4.275394818e-02 -1.610858113e-01 -2.145880863e-01 4.62 -3.620817034e-02 -1.544241865e-01 -2.054370830e-01 4.64 -3.055546706e-02 -1.479367702e-01 -1.965013550e-01 4.66 -2.581890434e-02 -1.416092708e-01 -1.877735889e-01 4.68 -2.192999940e-02 -1.354290440e-01 -1.792477245e-01 4.70 -1.877606066e-02 -1.293876167e-01 -1.709164254e-01 4.72 -1.622853050e-02 -1.234795547e-01 -1.627741733e-01 4.74 -1.416741024e-02 -1.176945965e-01 -1.548138883e-01 4.76 -1.248822375e-02 -1.120263298e-01 -1.470292482e-01 4.78 -1.110088950e-02 -1.064739066e-01 -1.394158836e-01 4.80 -9.932273493e-03 -1.010373639e-01 -1.319668530e-01 4.82 -8.923707210e-03 -9.568166074e-02 -1.246784720e-01 4.84 -8.030963206e-03 -9.037080178e-02 -1.175497986e-01 4.86 -7.221534524e-03 -8.517116481e-02 -1.105729727e-01 4.88 -6.472437311e-03 -8.014238787e-02 -1.037480277e-01 4.90 -5.769989341e-03 -7.533625885e-02 -9.708339616e-02 4.92 -5.106776551e-03 -7.084089184e-02 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