# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Daramola-A-Bonny-G-Adjanor-G-et-al--Fe-Ni-Cr-Mn # implementation = 2022--Daramola-A--Fe-Ni-Cr-Mn--LAMMPS--ipr1 # composition = Fe3Ni # 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 2024-11-27 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 6.987980815e+04 nan nan 0.92 6.358627969e+04 nan nan 0.94 5.787828280e+04 nan nan 0.96 5.268965801e+04 nan nan 0.98 4.797341808e+04 nan nan 1.00 4.368702619e+04 6.449769399e+04 7.279877279e+04 1.02 3.976504786e+04 5.915929783e+04 6.691905062e+04 1.04 3.617041658e+04 5.427524446e+04 6.151248075e+04 1.06 3.289223526e+04 4.979806173e+04 5.654111764e+04 1.08 2.989940192e+04 4.568277152e+04 5.199107259e+04 1.10 2.715136315e+04 4.188830335e+04 4.782068131e+04 1.12 2.462521412e+04 3.840226107e+04 4.398635219e+04 1.14 2.230824025e+04 3.521287196e+04 4.045356552e+04 1.16 2.018108687e+04 3.228270382e+04 3.719175737e+04 1.18 1.821840252e+04 2.957918150e+04 3.417731849e+04 1.20 1.640022274e+04 2.708145454e+04 3.138637832e+04 1.22 1.471254880e+04 2.476695977e+04 2.880414020e+04 1.24 1.314973043e+04 2.261647495e+04 2.641519691e+04 1.26 1.171134074e+04 2.061667961e+04 2.419871223e+04 1.28 1.038833217e+04 1.876136004e+04 2.214395555e+04 1.30 9.165983215e+03 1.704379978e+04 2.024361647e+04 1.32 8.031064839e+03 1.544858463e+04 1.848075994e+04 1.34 6.974374292e+03 1.396310788e+04 1.683875431e+04 1.36 5.991826311e+03 1.258436654e+04 1.530730041e+04 1.38 5.080815498e+03 1.130814610e+04 1.387737296e+04 1.40 4.238294676e+03 1.012183446e+04 1.253872524e+04 1.42 3.460929125e+03 9.012872534e+03 1.128371973e+04 1.44 2.741903715e+03 7.973278343e+03 1.011133861e+04 1.46 2.108813795e+03 6.997812208e+03 9.024623550e+03 1.48 1.620405268e+03 6.084490463e+03 8.019083871e+03 1.50 1.245462125e+03 5.233730614e+03 7.082507577e+03 1.52 9.573319973e+02 4.444339436e+03 6.205259764e+03 1.54 7.356005845e+02 3.712427465e+03 5.382423591e+03 1.56 5.647530067e+02 3.031490067e+03 4.611271686e+03 1.58 4.329898605e+02 2.399515853e+03 3.889667927e+03 1.60 3.313641690e+02 1.880922805e+03 3.213950253e+03 1.62 2.531492906e+02 1.474503307e+03 2.579363442e+03 1.64 1.931752432e+02 1.155931291e+03 2.030979039e+03 1.66 1.472413194e+02 9.065284455e+02 1.598059216e+03 1.68 1.119915937e+02 7.114345654e+02 1.256348104e+03 1.70 8.492198511e+01 5.585681685e+02 9.874731831e+02 1.72 6.417763045e+01 4.384468964e+02 7.770276140e+02 1.74 4.829171003e+01 3.438661513e+02 6.125888128e+02 1.76 3.608617026e+01 2.693317397e+02 4.834752733e+02 1.78 2.667191090e+01 2.105742816e+02 3.814483610e+02 1.80 1.939680241e+01 1.642517585e+02 3.005512593e+02 1.82 1.377628982e+01 1.277444699e+02 2.363753948e+02 1.84 9.441682512e+00 9.898045324e+01 1.854642761e+02 1.86 6.110400930e+00 7.632491000e+01 1.450871740e+02 1.88 3.564235244e+00 5.850520694e+01 1.131267639e+02 1.90 1.631796354e+00 4.453075642e+01 8.794393743e+01 1.92 1.751353839e-01 3.361453351e+01 6.821584530e+01 1.94 -9.175191735e-01 2.511406170e+01 5.280107987e+01 1.96 -1.732229428e+00 1.851019996e+01 4.072041887e+01 1.98 -2.332240846e+00 1.339802402e+01 3.119952885e+01 2.00 -2.765052524e+00 9.455555603e+00 2.366133469e+01 2.02 -3.072963520e+00 6.410829042e+00 1.767621808e+01 2.04 -3.295489465e+00 4.042091538e+00 1.292515878e+01 2.06 -3.467194988e+00 2.181518298e+00 9.159464401e+00 2.08 -3.609368716e+00 7.104511496e-01 6.179789311e+00 2.10 -3.729383192e+00 -4.558570968e-01 3.826587990e+00 2.12 -3.828537167e+00 -1.379922578e+00 1.974674756e+00 2.14 -3.907733803e+00 -2.110086465e+00 5.263989652e-01 2.16 -3.969613049e+00 -2.684146677e+00 -5.961927624e-01 2.18 -4.017036201e+00 -3.131614585e+00 -1.458920720e+00 2.20 -4.052230542e+00 -3.476108592e+00 -2.120404652e+00 2.22 -4.076959006e+00 -3.736195934e+00 -2.632259974e+00 2.24 -4.092657224e+00 -3.926253747e+00 -3.035131919e+00 2.26 -4.100537600e+00 -4.057654941e+00 -3.355691611e+00 2.28 -4.101662921e+00 -4.140116644e+00 -3.609832210e+00 2.30 -4.096956263e+00 -4.183760943e+00 -3.808585042e+00 2.32 -4.086872813e+00 -4.200334162e+00 -3.961738610e+00 2.34 -4.071909637e+00 -4.202561118e+00 -4.078392321e+00 2.36 -4.052635412e+00 -4.201106677e+00 -4.166166667e+00 2.38 -4.029637579e+00 -4.201008554e+00 -4.231258707e+00 2.40 -4.003541158e+00 -4.201854157e+00 -4.278483405e+00 2.42 -3.974948096e+00 -4.201363167e+00 -4.311934147e+00 2.44 -3.944200408e+00 -4.197534383e+00 -4.334133446e+00 2.46 -3.911338417e+00 -4.189727580e+00 -4.346715252e+00 2.48 -3.876226767e+00 -4.178266850e+00 -4.350963601e+00 2.50 -3.838768380e+00 -4.163538512e+00 -4.347899290e+00 2.52 -3.798869329e+00 -4.145853273e+00 -4.338269425e+00 2.54 -3.756362887e+00 -4.125342090e+00 -4.322394025e+00 2.56 -3.711244729e+00 -4.102098540e+00 -4.300405058e+00 2.58 -3.663716997e+00 -4.076231931e+00 -4.272357618e+00 2.60 -3.614021555e+00 -4.047871694e+00 -4.238302749e+00 2.62 -3.562427042e+00 -4.017147034e+00 -4.198386819e+00 2.64 -3.509228118e+00 -3.984202228e+00 -4.153081760e+00 2.66 -3.454765657e+00 -3.949213356e+00 -4.103679413e+00 2.68 -3.399426724e+00 -3.912376770e+00 -4.052305147e+00 2.70 -3.343638588e+00 -3.873884405e+00 -4.001585982e+00 2.72 -3.287858607e+00 -3.834034279e+00 -3.953817992e+00 2.74 -3.232534652e+00 -3.793120532e+00 -3.909974393e+00 2.76 -3.178072842e+00 -3.751329317e+00 -3.869496791e+00 2.78 -3.124789454e+00 -3.708858312e+00 -3.831172944e+00 2.80 -3.072802656e+00 -3.665928172e+00 -3.793949469e+00 2.82 -3.021861566e+00 -3.622725077e+00 -3.757226106e+00 2.84 -2.971558253e+00 -3.579230235e+00 -3.720592622e+00 2.86 -2.921437604e+00 -3.535390841e+00 -3.683857887e+00 2.88 -2.871013263e+00 -3.491169631e+00 -3.646869874e+00 2.90 -2.819752494e+00 -3.446538603e+00 -3.609495542e+00 2.92 -2.767062078e+00 -3.401478251e+00 -3.571620246e+00 2.94 -2.712276035e+00 -3.355978534e+00 -3.533146175e+00 2.96 -2.654651306e+00 -3.310019478e+00 -3.493990795e+00 2.98 -2.593383391e+00 -3.263443932e+00 -3.454085296e+00 3.00 -2.527657690e+00 -3.216090443e+00 -3.413372061e+00 3.02 -2.456754315e+00 -3.167852654e+00 -3.371794943e+00 3.04 -2.380272237e+00 -3.118622473e+00 -3.329301950e+00 3.06 -2.298579909e+00 -3.068281892e+00 -3.285849625e+00 3.08 -2.213105727e+00 -3.016693977e+00 -3.241403141e+00 3.10 -2.126579572e+00 -2.963671239e+00 -3.195902616e+00 3.12 -2.042596652e+00 -2.908984833e+00 -3.149291062e+00 3.14 -1.964467242e+00 -2.852452015e+00 -3.101648609e+00 3.16 -1.893946953e+00 -2.793880551e+00 -3.053088605e+00 3.18 -1.830733549e+00 -2.733066639e+00 -3.003711372e+00 3.20 -1.773021828e+00 -2.669839964e+00 -2.953604594e+00 3.22 -1.718532370e+00 -2.604158190e+00 -2.902854443e+00 3.24 -1.665311741e+00 -2.536305800e+00 -2.851553853e+00 3.26 -1.612065009e+00 -2.467042560e+00 -2.799803345e+00 3.28 -1.558156770e+00 -2.397660791e+00 -2.747705727e+00 3.30 -1.503297757e+00 -2.329869751e+00 -2.695363229e+00 3.32 -1.447181358e+00 -2.265361759e+00 -2.642876380e+00 3.34 -1.389496609e+00 -2.205336786e+00 -2.590342772e+00 3.36 -1.330042609e+00 -2.150116232e+00 -2.537855611e+00 3.38 -1.268908103e+00 -2.099164953e+00 -2.485501975e+00 3.40 -1.206665311e+00 -2.051469433e+00 -2.433360702e+00 3.42 -1.144356507e+00 -2.005934981e+00 -2.381449381e+00 3.44 -1.083139001e+00 -1.961561053e+00 -2.329575073e+00 3.46 -1.028747102e+00 -1.917677499e+00 -2.277563122e+00 3.48 -9.623444461e-01 -1.873946208e+00 -2.225287741e+00 3.50 -9.052911898e-01 -1.830169415e+00 -2.172596605e+00 3.52 -8.687864615e-01 -1.786131887e+00 -2.119301087e+00 3.54 -8.436484318e-01 -1.741580181e+00 -2.065165482e+00 3.56 -8.231120953e-01 -1.696213304e+00 -2.009895140e+00 3.58 -8.037364289e-01 -1.649671806e+00 -1.953122724e+00 3.60 -7.843055521e-01 -1.601528683e+00 -1.894393166e+00 3.62 -7.644381594e-01 -1.551317637e+00 -1.833149165e+00 3.64 -7.437703563e-01 -1.498514545e+00 -1.768721269e+00 3.66 -7.219128880e-01 -1.442508242e+00 -1.700330259e+00 3.68 -6.984616267e-01 -1.382621891e+00 -1.627115212e+00 3.70 -6.730400182e-01 -1.318172087e+00 -1.548207814e+00 3.72 -6.453616905e-01 -1.248599092e+00 -1.462901179e+00 3.74 -6.154226204e-01 -1.173701296e+00 -1.370962248e+00 3.76 -5.835691673e-01 -1.093855746e+00 -1.272910768e+00 3.78 -5.505188550e-01 -1.010288034e+00 -1.170359070e+00 3.80 -5.174630331e-01 -9.252450128e-01 -1.066238353e+00 3.82 -4.858176839e-01 -8.418564864e-01 -9.645752545e-01 3.84 -4.571393632e-01 -7.639497525e-01 -8.698937735e-01 3.86 -4.317091628e-01 -6.959948461e-01 -7.875293056e-01 3.88 -4.110526188e-01 -6.238990759e-01 -7.147615680e-01 3.90 -3.953106374e-01 -5.666553075e-01 -6.431302820e-01 3.92 -3.834845821e-01 -5.302481308e-01 -5.959106537e-01 3.94 -3.745342837e-01 -5.083504581e-01 -5.686440526e-01 3.96 -3.672940948e-01 -4.944765095e-01 -5.523249928e-01 3.98 -3.607178164e-01 -4.843928198e-01 -5.409425471e-01 4.00 -3.542486435e-01 -4.756592195e-01 -5.312812912e-01 4.02 -3.476373183e-01 -4.673985312e-01 -5.222448171e-01 4.04 -3.407837441e-01 -4.594347679e-01 -5.136801514e-01 4.06 -3.336209401e-01 -4.516614425e-01 -5.055032425e-01 4.08 -3.261061928e-01 -4.439849752e-01 -4.976249004e-01 4.10 -3.182205122e-01 -4.363103107e-01 -4.899344922e-01 4.12 -3.099631172e-01 -4.285700523e-01 -4.823479768e-01 4.14 -3.013468844e-01 -4.207069028e-01 -4.747851273e-01 4.16 -2.923946450e-01 -4.126760125e-01 -4.671759691e-01 4.18 -2.831361861e-01 -4.044801900e-01 -4.595159836e-01 4.20 -2.736000906e-01 -3.961390170e-01 -4.518217358e-01 4.22 -2.637686707e-01 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-1.071106252e-01 -2.410001922e-01 -3.196369111e-01 4.60 -1.003312893e-01 -2.320806858e-01 -3.123266839e-01 4.62 -9.361071639e-02 -2.228664174e-01 -3.047254170e-01 4.64 -8.689539963e-02 -2.134791625e-01 -2.968473836e-01 4.66 -8.012495740e-02 -2.041120317e-01 -2.887119902e-01 4.68 -7.323421224e-02 -1.950021736e-01 -2.803422574e-01 4.70 -6.615849805e-02 -1.863598139e-01 -2.717494156e-01 4.72 -5.884441936e-02 -1.782925269e-01 -2.629240874e-01 4.74 -5.126858254e-02 -1.708458636e-01 -2.539522442e-01 4.76 -4.346549602e-02 -1.639549300e-01 -2.449153015e-01 4.78 -3.556086028e-02 -1.574927788e-01 -2.358803843e-01 4.80 -2.779652238e-02 -1.513275119e-01 -2.269023352e-01 4.82 -2.052247618e-02 -1.453575179e-01 -2.180254434e-01 4.84 -1.413324111e-02 -1.395233650e-01 -2.092849288e-01 4.86 -8.955437043e-03 -1.338054742e-01 -2.007082113e-01 4.88 -5.138213602e-03 -1.282106609e-01 -1.923159913e-01 4.90 -2.611812484e-03 -1.227487760e-01 -1.841231640e-01 4.92 -1.135459366e-03 -1.174263887e-01 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