# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C # implementation = 2019--Aslam-I--Fe-Mn-Si-C--LAMMPS--ipr1 # composition = CFe # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 2.117788264e+02 2.117788264e+02 nan nan 0.80 nan nan nan nan 1.951324700e+02 1.951324700e+02 nan nan 0.82 nan nan nan nan 1.799785017e+02 1.799785017e+02 nan nan 0.84 nan nan nan nan 1.661616221e+02 1.661616221e+02 nan nan 0.86 nan nan nan nan 1.535450226e+02 1.535450226e+02 nan nan 0.88 nan nan nan nan 1.420078972e+02 1.420078972e+02 nan nan 0.90 2.278342063e+02 2.278342063e+02 nan nan 1.314505459e+02 1.314505459e+02 nan nan 0.92 2.121619987e+02 2.121619987e+02 nan nan 1.219991165e+02 1.219991165e+02 nan nan 0.94 1.979294855e+02 1.979294855e+02 nan nan 1.134493997e+02 1.134493997e+02 nan nan 0.96 1.846881820e+02 1.846881820e+02 nan nan 1.055067759e+02 1.055067759e+02 nan nan 0.98 1.721547184e+02 1.721547184e+02 2.964836250e+02 2.964836250e+02 9.798625853e+01 9.798625853e+01 nan nan 1.00 1.601618688e+02 1.601618688e+02 2.749481146e+02 2.749481146e+02 9.077991101e+01 9.077991101e+01 3.708410863e+02 3.708410863e+02 1.02 1.486223232e+02 1.486223232e+02 2.544775032e+02 2.544775032e+02 8.383274593e+01 8.383274593e+01 3.433985011e+02 3.433985011e+02 1.04 1.375014674e+02 1.375014674e+02 2.350056546e+02 2.350056546e+02 7.712461966e+01 7.712461966e+01 3.169196917e+02 3.169196917e+02 1.06 1.267973129e+02 1.267973129e+02 2.165044641e+02 2.165044641e+02 7.065688630e+01 7.065688630e+01 2.915635332e+02 2.915635332e+02 1.08 1.165260198e+02 1.165260198e+02 1.989669176e+02 1.989669176e+02 6.444277460e+01 6.444277460e+01 2.674492786e+02 2.674492786e+02 1.10 1.067117359e+02 1.067117359e+02 1.823953003e+02 1.823953003e+02 5.850063973e+01 5.850063973e+01 2.446600189e+02 2.446600189e+02 1.12 9.737971845e+01 9.737971845e+01 1.667934174e+02 1.667934174e+02 5.284944015e+01 5.284944015e+01 2.232466371e+02 2.232466371e+02 1.14 8.855198117e+01 8.855198117e+01 1.521616585e+02 1.521616585e+02 4.750584643e+01 4.750584643e+01 2.032319320e+02 2.032319320e+02 1.16 8.024479376e+01 8.024479376e+01 1.384941023e+02 1.384941023e+02 4.248252483e+01 4.248252483e+01 1.846146799e+02 1.846146799e+02 1.18 7.246744388e+01 7.246744388e+01 1.257772118e+02 1.257772118e+02 3.778732894e+01 3.778732894e+01 1.673735809e+02 1.673735809e+02 1.20 6.522192434e+01 6.522192434e+01 1.139896066e+02 1.139896066e+02 3.342310986e+01 3.342310986e+01 1.514709040e+02 1.514709040e+02 1.22 5.850324618e+01 5.850324618e+01 1.031025512e+02 1.031025512e+02 2.938794084e+01 2.938794084e+01 1.368559662e+02 1.368559662e+02 1.24 5.230014201e+01 5.230014201e+01 9.308088515e+01 9.308088515e+01 2.567559987e+01 2.567559987e+01 1.234683256e+02 1.234683256e+02 1.26 4.659599079e+01 4.659599079e+01 8.388419068e+01 8.388419068e+01 2.227619797e+01 2.227619797e+01 1.112406188e+02 1.112406188e+02 1.28 4.136983853e+01 4.136983853e+01 7.546805323e+01 7.546805323e+01 1.917686987e+01 1.917686987e+01 1.001010304e+02 1.001010304e+02 1.30 3.659742607e+01 3.659742607e+01 6.778531303e+01 6.778531303e+01 1.636246799e+01 1.636246799e+01 8.997539904e+01 8.997539904e+01 1.32 3.225216710e+01 3.225216710e+01 6.078724052e+01 6.078724052e+01 1.381622214e+01 1.381622214e+01 8.078897755e+01 8.078897755e+01 1.34 2.830603740e+01 2.830603740e+01 5.442459073e+01 5.442459073e+01 1.152033905e+01 1.152033905e+01 7.246787012e+01 7.246787012e+01 1.36 2.473035551e+01 2.473035551e+01 4.864831582e+01 4.864831582e+01 9.456528720e+00 9.456528720e+00 6.494017471e+01 6.494017471e+01 1.38 2.149644575e+01 2.149644575e+01 4.341006776e+01 4.341006776e+01 7.606451526e+00 7.606451526e+00 5.813686560e+01 5.813686560e+01 1.40 1.857618287e+01 1.857618287e+01 3.866339097e+01 3.866339097e+01 5.952085976e+00 5.952085976e+00 5.199243796e+01 5.199243796e+01 1.42 1.594242446e+01 1.594242446e+01 3.436425734e+01 3.436425734e+01 4.476020951e+00 4.476020951e+00 4.644535329e+01 4.644535329e+01 1.44 1.356933933e+01 1.356933933e+01 3.047136428e+01 3.047136428e+01 3.161678248e+00 3.161678248e+00 4.143831864e+01 4.143831864e+01 1.46 1.143264392e+01 1.143264392e+01 2.694632936e+01 2.694632936e+01 1.993473389e+00 1.993473389e+00 3.691842614e+01 3.691842614e+01 1.48 9.509758483e+00 9.509758483e+00 2.375378990e+01 2.375378990e+01 9.569226288e-01 9.569226288e-01 3.283717848e+01 3.283717848e+01 1.50 7.779895232e+00 7.779895232e+00 2.086142431e+01 2.086142431e+01 3.870427834e-02 3.870427834e-02 2.915040739e+01 2.915040739e+01 1.52 6.224090865e+00 6.224090865e+00 1.823991116e+01 1.823991116e+01 -7.733172620e-01 -7.733172620e-01 2.581790758e+01 2.581790758e+01 1.54 4.825193625e+00 4.825193625e+00 1.586283805e+01 1.586283805e+01 -1.490098024e+00 -1.490098024e+00 2.280337766e+01 2.280337766e+01 1.56 3.567815181e+00 3.567815181e+00 1.370657289e+01 1.370657289e+01 -2.121444632e+00 -2.121444632e+00 2.007442483e+01 2.007442483e+01 1.58 2.438256128e+00 2.438256128e+00 1.175010841e+01 1.175010841e+01 -2.676062219e+00 -2.676062219e+00 1.760230054e+01 1.760230054e+01 1.60 1.424411732e+00 1.424411732e+00 9.974887505e+00 9.974887505e+00 -3.161615668e+00 -3.161615668e+00 1.536161895e+01 1.536161895e+01 1.62 5.156648045e-01 5.156648045e-01 8.364618025e+00 8.364618025e+00 -3.584799554e+00 -3.584799554e+00 1.333007911e+01 1.333007911e+01 1.64 -2.972316952e-01 -2.972316952e-01 6.905080633e+00 6.905080633e+00 -3.951415062e+00 -3.951415062e+00 1.148818221e+01 1.148818221e+01 1.66 -1.022390879e+00 -1.022390879e+00 5.583782053e+00 5.583782053e+00 -4.266526219e+00 -4.266526219e+00 9.818802847e+00 9.818802847e+00 1.68 -1.667200868e+00 -1.667200868e+00 4.389379967e+00 4.389379967e+00 -4.534731366e+00 -4.534731366e+00 8.306542056e+00 8.306542056e+00 1.70 -2.238472004e+00 -2.238472004e+00 3.311462767e+00 3.311462767e+00 -4.760260224e+00 -4.760260224e+00 6.937440367e+00 6.937440367e+00 1.72 -2.742482450e+00 -2.742482450e+00 2.340468176e+00 2.340468176e+00 -4.947003300e+00 -4.947003300e+00 5.698836462e+00 5.698836462e+00 1.74 -3.185019203e+00 -3.185019203e+00 1.467610637e+00 1.467610637e+00 -5.098538298e+00 -5.098538298e+00 4.579241091e+00 4.579241091e+00 1.76 -3.571415957e+00 -3.571415957e+00 6.848093988e-01 6.848093988e-01 -5.218154491e+00 -5.218154491e+00 3.568223469e+00 3.568223469e+00 1.78 -3.906587936e+00 -3.906587936e+00 -1.538549828e-02 -1.538549828e-02 -5.308875130e+00 -5.308875130e+00 2.656309125e+00 2.656309125e+00 1.80 -4.195063943e+00 -4.195063943e+00 -6.398474810e-01 -6.398474810e-01 -5.373478041e+00 -5.373478041e+00 1.834888130e+00 1.834888130e+00 1.82 -4.441015987e+00 -4.441015987e+00 -1.194918392e+00 -1.194918392e+00 -5.414514658e+00 -5.414514658e+00 1.096134678e+00 1.096134678e+00 1.84 -4.648286537e+00 -4.648286537e+00 -1.686449617e+00 -1.686449617e+00 -5.434327506e+00 -5.434327506e+00 4.329340737e-01 4.329340737e-01 1.86 -4.820413664e+00 -4.820413664e+00 -2.119839865e+00 -2.119839865e+00 -5.435066326e+00 -5.435066326e+00 -1.611887982e-01 -1.611887982e-01 1.88 -4.960654293e+00 -4.960654293e+00 -2.500070321e+00 -2.500070321e+00 -5.418702952e+00 -5.418702952e+00 -6.921299672e-01 -6.921299672e-01 1.90 -5.072005599e+00 -5.072005599e+00 -2.831738074e+00 -2.831738074e+00 -5.387045002e+00 -5.387045002e+00 -1.165260267e+00 -1.165260267e+00 1.92 -5.157224798e+00 -5.157224798e+00 -3.119083778e+00 -3.119083778e+00 -5.341748509e+00 -5.341748509e+00 -1.585473954e+00 -1.585473954e+00 1.94 -5.218847432e+00 -5.218847432e+00 -3.366018018e+00 -3.366018018e+00 -5.284329575e+00 -5.284329575e+00 -1.957233456e+00 -1.957233456e+00 1.96 -5.259204224e+00 -5.259204224e+00 -3.576146342e+00 -3.576146342e+00 -5.216175097e+00 -5.216175097e+00 -2.284626082e+00 -2.284626082e+00 1.98 -5.280436691e+00 -5.280436691e+00 -3.752792390e+00 -3.752792390e+00 -5.138552666e+00 -5.138552666e+00 -2.571422169e+00 -2.571422169e+00 2.00 -5.284511449e+00 -5.284511449e+00 -3.899019055e+00 -3.899019055e+00 -5.052619625e+00 -5.052619625e+00 -2.821103292e+00 -2.821103292e+00 2.02 -5.273221636e+00 -5.273221636e+00 -4.017632271e+00 -4.017632271e+00 -4.959423534e+00 -4.959423534e+00 -3.036868100e+00 -3.036868100e+00 2.04 -5.248192360e+00 -5.248192360e+00 -4.111190000e+00 -4.111190000e+00 -4.859905329e+00 -4.859905329e+00 -3.221643179e+00 -3.221643179e+00 2.06 -5.210916621e+00 -5.210916621e+00 -4.182051686e+00 -4.182051686e+00 -4.754922795e+00 -4.754922795e+00 -3.378134229e+00 -3.378134229e+00 2.08 -5.162767485e+00 -5.162767485e+00 -4.232395929e+00 -4.232395929e+00 -4.645258205e+00 -4.645258205e+00 -3.508845359e+00 -3.508845359e+00 2.10 -5.105006633e+00 -5.105006633e+00 -4.264233190e+00 -4.264233190e+00 -4.531623527e+00 -4.531623527e+00 -3.616095673e+00 -3.616095673e+00 2.12 -5.038792315e+00 -5.038792315e+00 -4.279417601e+00 -4.279417601e+00 -4.414665219e+00 -4.414665219e+00 -3.702032670e+00 -3.702032670e+00 2.14 -4.965186783e+00 -4.965186783e+00 -4.279657992e+00 -4.279657992e+00 -4.294968650e+00 -4.294968650e+00 -3.768640723e+00 -3.768640723e+00 2.16 -4.885163230e+00 -4.885163230e+00 -4.266528119e+00 -4.266528119e+00 -4.173062149e+00 -4.173062149e+00 -3.817752368e+00 -3.817752368e+00 2.18 -4.799612251e+00 -4.799612251e+00 -4.241475049e+00 -4.241475049e+00 -4.049420691e+00 -4.049420691e+00 -3.851059067e+00 -3.851059067e+00 2.20 -4.709347878e+00 -4.709347878e+00 -4.205828325e+00 -4.205828325e+00 -3.924469222e+00 -3.924469222e+00 -3.870121237e+00 -3.870121237e+00 2.22 -4.615113207e+00 -4.615113207e+00 -4.160809746e+00 -4.160809746e+00 -3.798585624e+00 -3.798585624e+00 -3.876377583e+00 -3.876377583e+00 2.24 -4.517585636e+00 -4.517585636e+00 -4.107541118e+00 -4.107541118e+00 -3.672103292e+00 -3.672103292e+00 -3.871153754e+00 -3.871153754e+00 2.26 -4.417381750e+00 -4.417381750e+00 -4.047051425e+00 -4.047051425e+00 -3.545313326e+00 -3.545313326e+00 -3.855670437e+00 -3.855670437e+00 2.28 -4.315061878e+00 -4.315061878e+00 -3.980283507e+00 -3.980283507e+00 -3.418466268e+00 -3.418466268e+00 -3.831050860e+00 -3.831050860e+00 2.30 -4.211134327e+00 -4.211134327e+00 -3.908100285e+00 -3.908100285e+00 -3.291773346e+00 -3.291773346e+00 -3.798327785e+00 -3.798327785e+00 2.32 -4.106059334e+00 -4.106059334e+00 -3.831290580e+00 -3.831290580e+00 -3.165407121e+00 -3.165407121e+00 -3.758450027e+00 -3.758450027e+00 2.34 -4.000252735e+00 -4.000252735e+00 -3.750574524e+00 -3.750574524e+00 -3.039501400e+00 -3.039501400e+00 -3.712288501e+00 -3.712288501e+00 2.36 -3.894089393e+00 -3.894089393e+00 -3.666608610e+00 -3.666608610e+00 -2.914150206e+00 -2.914150206e+00 -3.660641867e+00 -3.660641867e+00 2.38 -3.787906374e+00 -3.787906374e+00 -3.579990402e+00 -3.579990402e+00 -2.789405480e+00 -2.789405480e+00 -3.604241784e+00 -3.604241784e+00 2.40 -3.682005909e+00 -3.682005909e+00 -3.491262919e+00 -3.491262919e+00 -2.665273017e+00 -2.665273017e+00 -3.543757752e+00 -3.543757752e+00 2.42 -3.576658145e+00 -3.576658145e+00 -3.400918723e+00 -3.400918723e+00 -2.541705830e+00 -2.541705830e+00 -3.479799643e+00 -3.479799643e+00 2.44 -3.472103701e+00 -3.472103701e+00 -3.309403732e+00 -3.309403732e+00 -2.418593620e+00 -2.418593620e+00 -3.412921374e+00 -3.412921374e+00 2.46 -3.368556048e+00 -3.368556048e+00 -3.217120758e+00 -3.217120758e+00 -2.295746087e+00 -2.295746087e+00 -3.343628186e+00 -3.343628186e+00 2.48 -3.266203710e+00 -3.266203710e+00 -3.124432821e+00 -3.124432821e+00 -2.172866019e+00 -2.172866019e+00 -3.272380486e+00 -3.272380486e+00 2.50 -3.165212320e+00 -3.165212320e+00 -3.031666214e+00 -3.031666214e+00 -2.049504425e+00 -2.049504425e+00 -3.199597142e+00 -3.199597142e+00 2.52 -3.065726517e+00 -3.065726517e+00 -2.939113372e+00 -2.939113372e+00 -1.924981982e+00 -1.924981982e+00 -3.125658553e+00 -3.125658553e+00 2.54 -2.967871710e+00 -2.967871710e+00 -2.847035531e+00 -2.847035531e+00 -1.798241693e+00 -1.798241693e+00 -3.050909517e+00 -3.050909517e+00 2.56 -2.871755716e+00 -2.871755716e+00 -2.755665208e+00 -2.755665208e+00 -1.667544706e+00 -1.667544706e+00 -2.975661889e+00 -2.975661889e+00 2.58 -2.777470276e+00 -2.777470276e+00 -2.665208500e+00 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