# 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 = Fe3Mn # 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 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 6.399520722e+02 nan nan 0.92 5.838793077e+02 nan nan 0.94 5.327959883e+02 nan nan 0.96 4.863615802e+02 nan nan 0.98 4.442181595e+02 5.553203683e+02 nan 1.00 4.060070071e+02 5.139371134e+02 nan 1.02 3.713812437e+02 4.760146707e+02 7.295705507e+02 1.04 3.397438059e+02 4.405201398e+02 6.762718851e+02 1.06 3.105248854e+02 4.064708174e+02 6.251226827e+02 1.08 2.836468645e+02 3.741645698e+02 5.765699175e+02 1.10 2.590045268e+02 3.437885767e+02 5.308948108e+02 1.12 2.364705857e+02 3.154319203e+02 4.882316674e+02 1.14 2.159056954e+02 2.891121716e+02 4.486077079e+02 1.16 1.971656764e+02 2.647958816e+02 4.119737633e+02 1.18 1.801066238e+02 2.424142585e+02 3.782277525e+02 1.20 1.645884069e+02 2.218750908e+02 3.472325361e+02 1.22 1.504769861e+02 2.030717330e+02 3.188293675e+02 1.24 1.376458463e+02 1.858897936e+02 2.928479024e+02 1.26 1.259767815e+02 1.702120521e+02 2.691135563e+02 1.28 1.153602047e+02 1.559220056e+02 2.474528099e+02 1.30 1.056951101e+02 1.429063574e+02 2.276969307e+02 1.32 9.688878111e+01 1.310566995e+02 2.096844897e+02 1.34 8.885629690e+01 1.202705854e+02 1.932629652e+02 1.36 8.151986500e+01 1.104521472e+02 1.782896661e+02 1.38 7.480796632e+01 1.015123736e+02 1.646321471e+02 1.40 6.865414782e+01 9.336914307e+01 1.521682601e+02 1.42 6.299506316e+01 8.594708739e+01 1.407859520e+02 1.44 5.776642860e+01 7.917733287e+01 1.303828801e+02 1.46 5.289124862e+01 7.299715238e+01 1.208658904e+02 1.48 4.821679211e+01 6.734957486e+01 1.121504416e+02 1.50 4.330788079e+01 6.218297003e+01 1.041599987e+02 1.52 4.061051260e+01 5.745062415e+01 9.682541848e+01 1.54 3.806127271e+01 5.311031504e+01 9.008433995e+01 1.56 3.564590992e+01 4.912389334e+01 8.388059481e+01 1.58 3.336509395e+01 4.545687152e+01 7.816364861e+01 1.60 3.121632561e+01 4.207801429e+01 7.288807310e+01 1.62 2.919493803e+01 3.895891867e+01 6.801305533e+01 1.64 2.729517352e+01 3.607354704e+01 6.350193631e+01 1.66 2.551080606e+01 3.339765221e+01 5.932179293e+01 1.68 2.383544111e+01 3.090792130e+01 5.544307120e+01 1.70 2.249256224e+01 2.858028241e+01 5.183924072e+01 1.72 2.352937124e+01 2.638527840e+01 4.848648052e+01 1.74 2.594272179e+01 2.426672278e+01 4.536339589e+01 1.76 2.851852404e+01 2.173501690e+01 4.245076281e+01 1.78 3.059358823e+01 2.039668595e+01 3.973129886e+01 1.80 3.186603062e+01 1.916813918e+01 3.718945793e+01 1.82 3.226013789e+01 1.800231850e+01 3.481124500e+01 1.84 3.183262261e+01 1.689434774e+01 3.258405145e+01 1.86 3.070925104e+01 1.584201380e+01 3.049650804e+01 1.88 2.904344154e+01 1.484327804e+01 2.853835569e+01 1.90 2.699048883e+01 1.402507627e+01 2.689390890e+01 1.92 2.469266496e+01 1.452960156e+01 2.727132820e+01 1.94 2.227170475e+01 1.587718895e+01 2.894676729e+01 1.96 1.982613402e+01 1.742983784e+01 3.095950732e+01 1.98 1.743158723e+01 1.880719903e+01 3.273582063e+01 2.00 1.514285865e+01 1.980758743e+01 3.397039967e+01 2.02 1.299681718e+01 2.034883027e+01 3.453755867e+01 2.04 1.101559451e+01 2.042519774e+01 3.442657391e+01 2.06 9.209715476e+00 2.007669055e+01 3.369557040e+01 2.08 7.580949696e+00 1.936762937e+01 3.243936969e+01 2.10 6.124777620e+00 1.837216420e+01 3.076772411e+01 2.12 4.832444670e+00 1.716486725e+01 2.879118135e+01 2.14 3.692607222e+00 1.581499172e+01 2.661245182e+01 2.16 2.692605533e+00 1.438332682e+01 2.432167365e+01 2.18 1.819409948e+00 1.292083201e+01 2.199434899e+01 2.20 1.060296618e+00 1.146845546e+01 1.969105898e+01 2.22 4.033034579e-01 1.005769167e+01 1.745828904e+01 2.24 -1.624956142e-01 8.711559943e+00 1.532988700e+01 2.26 -6.469251796e-01 7.445788087e+00 1.332883031e+01 2.28 -1.058845753e+00 6.270047544e+00 1.146907142e+01 2.30 -1.406263057e+00 5.189145552e+00 9.757319595e+00 2.32 -1.696405212e+00 4.204116649e+00 8.194672567e+00 2.34 -1.935793053e+00 3.313181294e+00 6.778049462e+00 2.36 -2.130304377e+00 2.512562025e+00 5.501410631e+00 2.38 -2.285232624e+00 1.797157496e+00 4.356764810e+00 2.40 -2.405340457e+00 1.161083615e+00 3.334977341e+00 2.42 -2.494908673e+00 5.980958990e-01 2.426400621e+00 2.44 -2.557780825e+00 1.019082727e-01 1.621349536e+00 2.46 -2.597403940e+00 -3.335752924e-01 9.104464606e-01 2.48 -2.616865640e+00 -7.141011527e-01 2.848584874e-01 2.50 -2.618927615e+00 -1.044964500e+00 -2.635523024e-01 2.52 -2.606054556e+00 -1.330973788e+00 -7.421772522e-01 2.54 -2.580444115e+00 -1.576509145e+00 -1.157750331e+00 2.56 -2.544053504e+00 -1.785573258e+00 -1.516425892e+00 2.58 -2.498622710e+00 -1.961822048e+00 -1.823825962e+00 2.60 -2.445695598e+00 -2.108592678e+00 -2.085083409e+00 2.62 -2.386639122e+00 -2.228929324e+00 -2.304881637e+00 2.64 -2.322660772e+00 -2.325607026e+00 -2.487491298e+00 2.66 -2.254824439e+00 -2.401153667e+00 -2.636804101e+00 2.68 -2.184064818e+00 -2.457870208e+00 -2.756363926e+00 2.70 -2.111200488e+00 -2.497849402e+00 -2.849395585e+00 2.72 -2.036945774e+00 -2.522993009e+00 -2.918831255e+00 2.74 -1.961921504e+00 -2.535027651e+00 -2.967334829e+00 2.76 -1.886664765e+00 -2.535519462e+00 -2.997324387e+00 2.78 -1.811637733e+00 -2.525887533e+00 -3.010992826e+00 2.80 -1.737235668e+00 -2.507416318e+00 -3.010326879e+00 2.82 -1.663794151e+00 -2.481267061e+00 -2.997124628e+00 2.84 -1.591595621e+00 -2.448488284e+00 -2.973011575e+00 2.86 -1.520875285e+00 -2.410025463e+00 -2.939455456e+00 2.88 -1.451826454e+00 -2.366729919e+00 -2.897779856e+00 2.90 -1.384605355e+00 -2.319366977e+00 -2.849176698e+00 2.92 -1.319335474e+00 -2.268623492e+00 -2.794717756e+00 2.94 -1.256111459e+00 -2.215114747e+00 -2.735365202e+00 2.96 -1.195002647e+00 -2.159390787e+00 -2.671981295e+00 2.98 -1.136056222e+00 -2.101942248e+00 -2.605337292e+00 3.00 -1.079300060e+00 -2.043205697e+00 -2.536121601e+00 3.02 -1.024745285e+00 -1.983568531e+00 -2.464947271e+00 3.04 -9.723885561e-01 -1.923373479e+00 -2.392358869e+00 3.06 -9.222141167e-01 -1.862922718e+00 -2.318838754e+00 3.08 -8.741956323e-01 -1.802481657e+00 -2.244812860e+00 3.10 -8.282978294e-01 -1.742282390e+00 -2.170655965e+00 3.12 -7.844779592e-01 -1.682526871e+00 -2.096696524e+00 3.14 -7.426871017e-01 -1.623389807e+00 -2.023221092e+00 3.16 -7.028713259e-01 -1.565021318e+00 -1.950478365e+00 3.18 -6.649727186e-01 -1.507549354e+00 -1.878682870e+00 3.20 -6.289302968e-01 -1.451081915e+00 -1.808018347e+00 3.22 -5.946808117e-01 -1.395709077e+00 -1.738640820e+00 3.24 -5.621594578e-01 -1.341504834e+00 -1.670681414e+00 3.26 -5.313004934e-01 -1.288528788e+00 -1.604248912e+00 3.28 -5.020377820e-01 -1.236827685e+00 -1.539432093e+00 3.30 -4.743052631e-01 -1.186436812e+00 -1.476301857e+00 3.32 -4.480373564e-01 -1.137381272e+00 -1.414913158e+00 3.34 -4.231693081e-01 -1.089677147e+00 -1.355306760e+00 3.36 -3.996374838e-01 -1.043332549e+00 -1.297510841e+00 3.38 -3.773796128e-01 -9.983485757e-01 -1.241542437e+00 3.40 -3.563349891e-01 -9.547201805e-01 -1.187408761e+00 3.42 -3.364446335e-01 -9.124369593e-01 -1.135108391e+00 3.44 -3.176514200e-01 -8.714838608e-01 -1.084632354e+00 3.46 -2.999001713e-01 -8.318418302e-01 -1.035965096e+00 3.48 -2.831377262e-01 -7.934883892e-01 -9.890809310e-01 3.50 -2.673129824e-01 -7.563981574e-01 -9.438289200e-01 3.52 -2.523769181e-01 -7.205433212e-01 -8.998157050e-01 3.54 -2.382825943e-01 -6.858940524e-01 -8.575109611e-01 3.56 -2.249851421e-01 -6.524188824e-01 -8.173258994e-01 3.58 -2.124417354e-01 -6.200850329e-01 -7.787513447e-01 3.60 -2.006115531e-01 -5.888587085e-01 -7.417471041e-01 3.62 -1.894557322e-01 -5.587053520e-01 -7.062714449e-01 3.64 -1.789373129e-01 -5.295898652e-01 -6.722814615e-01 3.66 -1.690211788e-01 -5.014767970e-01 -6.397334025e-01 3.68 -1.596739924e-01 -4.743305004e-01 -6.085829591e-01 3.70 -1.508641286e-01 -4.481152585e-01 -5.787855206e-01 3.72 -1.425616054e-01 -4.227953812e-01 -5.502963992e-01 3.74 -1.347380146e-01 -3.983352707e-01 -5.230710261e-01 3.76 -1.273664522e-01 -3.746994560e-01 -4.970651236e-01 3.78 -1.204214502e-01 -3.518525937e-01 -4.722348537e-01 3.80 -1.138789081e-01 -3.297594315e-01 -4.485369467e-01 3.82 -1.077160279e-01 -3.083847287e-01 -4.259288111e-01 3.84 -1.019112494e-01 -2.876931245e-01 -4.043686269e-01 3.86 -9.644418912e-02 -2.676489432e-01 -3.838154240e-01 3.88 -9.129558021e-02 -2.482159132e-01 -3.642291474e-01 3.90 -8.644721576e-02 -2.293567744e-01 -3.455707102e-01 3.92 -8.188189412e-02 -2.110327240e-01 -3.278020358e-01 3.94 -7.758336678e-02 -1.932026309e-01 -3.108860913e-01 3.96 -7.353628863e-02 -1.758218980e-01 -2.947869112e-01 3.98 -6.972617065e-02 -1.588407705e-01 -2.794696145e-01 4.00 -6.613933491e-02 -1.422017340e-01 -2.649004153e-01 4.02 -6.315989564e-02 -1.258353336e-01 -2.510466263e-01 4.04 -6.633200255e-02 -1.096530800e-01 -2.378766589e-01 4.06 -8.608894708e-02 -9.353454562e-02 -2.253600173e-01 4.08 -1.100562779e-01 -7.730161710e-02 -2.134672894e-01 4.10 -1.087782997e-01 -6.066007344e-02 -2.021701346e-01 4.12 -1.069671324e-01 -4.303844837e-02 -1.914412675e-01 4.14 -1.052387210e-01 -2.295905204e-02 -1.812544409e-01 4.16 -1.035878147e-01 9.324763280e-03 -1.715844248e-01 4.18 -1.020095151e-01 3.839819458e-02 -1.624069854e-01 4.20 -1.004992537e-01 4.808599345e-02 -1.536988611e-01 4.22 -9.905277051e-02 5.652985987e-02 -1.454377389e-01 4.24 -9.766609432e-02 6.418824570e-02 -1.376022282e-01 4.26 -9.633552400e-02 7.124471851e-02 -1.301718354e-01 4.28 -9.505761105e-02 7.780022801e-02 -1.231269373e-01 4.30 -9.382914325e-02 8.392020364e-02 -1.164487541e-01 4.32 -9.264712926e-02 8.965159774e-02 -1.101193223e-01 4.34 -9.150878418e-02 9.503049130e-02 -1.041214680e-01 4.36 -9.041151602e-02 1.000859821e-01 -9.843877980e-02 4.38 -8.935291293e-02 1.048423742e-01 -9.305558189e-02 4.40 -8.930726418e-02 1.093205048e-01 -8.795690768e-02 4.42 -1.079693423e-01 1.135385964e-01 -8.312847359e-02 4.44 -1.927587307e-01 1.175128301e-01 -7.855665339e-02 4.46 -3.703107019e-01 1.212577469e-01 -7.422845284e-02 4.48 -4.519402860e-01 1.247865386e-01 -7.013148499e-02 4.50 -4.494105375e-01 1.281112645e-01 -6.625394603e-02 4.52 -4.469075398e-01 1.312430166e-01 -6.258459157e-02 4.54 -4.444303439e-01 1.341920493e-01 -5.911271379e-02 4.56 -4.419780317e-01 1.369678823e-01 -5.582811898e-02 4.58 -4.395497153e-01 1.395793847e-01 -5.272110588e-02 4.60 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