# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = CrFe3 # 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 5.715897577e+02 nan nan 0.86 5.291932978e+02 nan nan 0.88 4.897516864e+02 nan nan 0.90 4.530679784e+02 nan nan 0.92 4.189578719e+02 5.551878012e+02 nan 0.94 3.872489213e+02 5.169003582e+02 5.568756873e+02 0.96 3.577798084e+02 4.810980931e+02 5.201466765e+02 0.98 3.303996755e+02 4.476263424e+02 4.856870925e+02 1.00 3.049674281e+02 4.163397356e+02 4.533630997e+02 1.02 2.813511128e+02 3.871016539e+02 4.230484583e+02 1.04 2.594273492e+02 3.597837196e+02 3.946241055e+02 1.06 2.390807949e+02 3.342653148e+02 3.679777610e+02 1.08 2.202036432e+02 3.104331266e+02 3.430035715e+02 1.10 2.026951462e+02 2.881807185e+02 3.196017537e+02 1.12 1.864611377e+02 2.674081278e+02 2.976782304e+02 1.14 1.714136445e+02 2.480214846e+02 2.771443154e+02 1.16 1.574705216e+02 2.299326520e+02 2.579164172e+02 1.18 1.445550793e+02 2.130588878e+02 2.399157583e+02 1.20 1.325957328e+02 1.973225250e+02 2.230681096e+02 1.22 1.215256732e+02 1.826506711e+02 2.073035379e+02 1.24 1.112825605e+02 1.689749243e+02 1.925561523e+02 1.26 1.018082346e+02 1.562311072e+02 1.787638702e+02 1.28 9.304846771e+01 1.443590133e+02 1.658682377e+02 1.30 8.495272248e+01 1.333021699e+02 1.538142284e+02 1.32 7.747386507e+01 1.230076142e+02 1.425500488e+02 1.34 7.056794114e+01 1.134256833e+02 1.320269547e+02 1.36 6.419397156e+01 1.045098156e+02 1.221990779e+02 1.38 5.831376039e+01 9.621636390e+01 1.130232621e+02 1.40 5.289171482e+01 8.850442005e+01 1.044589084e+02 1.42 4.789467605e+01 8.133564866e+01 9.646783450e+01 1.44 4.329176069e+01 7.467413048e+01 8.901416226e+01 1.46 3.905420996e+01 6.848621669e+01 8.206415789e+01 1.48 3.515521556e+01 6.274039114e+01 7.558609497e+01 1.50 3.156980481e+01 5.740714032e+01 6.955014082e+01 1.52 2.827475644e+01 5.245883082e+01 6.392824904e+01 1.54 2.524848355e+01 4.786959423e+01 5.869405772e+01 1.56 2.247092291e+01 4.361521863e+01 5.382279323e+01 1.58 1.992343144e+01 3.967304676e+01 4.929117917e+01 1.60 1.758868963e+01 3.602188003e+01 4.507735043e+01 1.62 1.545061130e+01 3.264188840e+01 4.116077178e+01 1.64 1.349425928e+01 2.951452583e+01 3.752215230e+01 1.66 1.170576675e+01 2.662245147e+01 3.414334857e+01 1.68 1.007226421e+01 2.394945340e+01 3.100733111e+01 1.70 8.581838854e+00 2.148037788e+01 2.809812892e+01 1.72 7.223478100e+00 1.920106321e+01 2.540076615e+01 1.74 5.986960128e+00 1.709827755e+01 2.290120251e+01 1.76 4.862796237e+00 1.515966050e+01 2.058627707e+01 1.78 3.842181466e+00 1.337366825e+01 1.844365545e+01 1.80 2.916948307e+00 1.172952200e+01 1.646178009e+01 1.82 2.079523408e+00 1.021715951e+01 1.462982328e+01 1.84 1.322887012e+00 8.827189683e+00 1.293764305e+01 1.86 6.405350353e-01 7.550849796e+00 1.137574158e+01 1.88 2.644356802e-02 6.379965405e+00 9.935226934e+00 1.90 -5.249643064e-01 5.306911853e+00 8.607800346e+00 1.92 -1.018849549e+00 4.324579047e+00 7.385718496e+00 1.94 -1.459986896e+00 3.426339428e+00 6.261729011e+00 1.96 -1.852823694e+00 2.606016868e+00 5.229039629e+00 1.98 -2.201508695e+00 1.857857426e+00 4.281290884e+00 2.00 -2.509866678e+00 1.176501933e+00 3.412530297e+00 2.02 -2.781419035e+00 5.569602680e-01 2.617188032e+00 2.04 -3.019406504e+00 -5.412752437e-03 1.890053903e+00 2.06 -3.226810284e+00 -5.149399765e-01 1.226255687e+00 2.08 -3.406371627e+00 -9.756431037e-01 6.212386601e-01 2.10 -3.560610027e+00 -1.391262542e+00 7.074629542e-02 2.12 -3.691840098e+00 -1.765276008e+00 -4.291979345e-01 2.14 -3.802187229e+00 -2.100915959e+00 -8.823077174e-01 2.16 -3.893602100e+00 -2.401185740e+00 -1.292050063e+00 2.18 -3.967874144e+00 -2.668867835e+00 -1.661669687e+00 2.20 -4.026644023e+00 -2.906550275e+00 -1.994230880e+00 2.22 -4.071415185e+00 -3.116640313e+00 -2.292595284e+00 2.24 -4.103558645e+00 -3.301371253e+00 -2.559423489e+00 2.26 -4.124281588e+00 -3.462814278e+00 -2.797188350e+00 2.28 -4.134670670e+00 -3.602889504e+00 -3.008187464e+00 2.30 -4.135726917e+00 -3.723376313e+00 -3.194554851e+00 2.32 -4.128372163e+00 -3.825923014e+00 -3.358271899e+00 2.34 -4.113454843e+00 -3.912055877e+00 -3.501177609e+00 2.36 -4.091755380e+00 -3.983187568e+00 -3.624978188e+00 2.38 -4.063990369e+00 -4.040625035e+00 -3.731256029e+00 2.40 -4.030816453e+00 -4.085576873e+00 -3.821478114e+00 2.42 -3.992845678e+00 -4.119160204e+00 -3.897003878e+00 2.44 -3.950630227e+00 -4.142407096e+00 -3.959092561e+00 2.46 -3.904678347e+00 -4.156270562e+00 -4.008910091e+00 2.48 -3.855456215e+00 -4.161630153e+00 -4.047535516e+00 2.50 -3.803390498e+00 -4.159295559e+00 -4.075964581e+00 2.52 -3.748871353e+00 -4.149992322e+00 -4.095086616e+00 2.54 -3.692255217e+00 -4.134376474e+00 -4.105704931e+00 2.56 -3.633867389e+00 -4.113055067e+00 -4.108566159e+00 2.58 -3.574004431e+00 -4.086589837e+00 -4.104364420e+00 2.60 -3.512936397e+00 -4.055500299e+00 -4.093744708e+00 2.62 -3.450908895e+00 -4.020266626e+00 -4.077306077e+00 2.64 -3.388145003e+00 -3.981332358e+00 -4.055604629e+00 2.66 -3.324847043e+00 -3.939106926e+00 -4.029156324e+00 2.68 -3.261198226e+00 -3.893968011e+00 -3.998439603e+00 2.70 -3.197364175e+00 -3.846263737e+00 -3.963897869e+00 2.72 -3.133494337e+00 -3.796307395e+00 -3.925941794e+00 2.74 -3.069723288e+00 -3.744353484e+00 -3.884951498e+00 2.76 -3.006171941e+00 -3.690721557e+00 -3.841278583e+00 2.78 -2.942948668e+00 -3.635718905e+00 -3.795248044e+00 2.80 -2.880150331e+00 -3.579516073e+00 -3.747160057e+00 2.82 -2.817863241e+00 -3.522322795e+00 -3.697291658e+00 2.84 -2.756164039e+00 -3.464331133e+00 -3.645898311e+00 2.86 -2.695120517e+00 -3.405716753e+00 -3.593215383e+00 2.88 -2.634792368e+00 -3.346640113e+00 -3.539459514e+00 2.90 -2.575231887e+00 -3.287247575e+00 -3.484829913e+00 2.92 -2.516484609e+00 -3.227672436e+00 -3.429509561e+00 2.94 -2.458589906e+00 -3.168035896e+00 -3.373666339e+00 2.96 -2.401581531e+00 -3.108447953e+00 -3.317454083e+00 2.98 -2.345488122e+00 -3.049008244e+00 -3.261013568e+00 3.00 -2.290333669e+00 -2.989806819e+00 -3.204473432e+00 3.02 -2.236137936e+00 -2.930924872e+00 -3.147951034e+00 3.04 -2.182916860e+00 -2.872435414e+00 -3.091553259e+00 3.06 -2.130682909e+00 -2.814403903e+00 -3.035377262e+00 3.08 -2.079445415e+00 -2.756888829e+00 -2.979511173e+00 3.10 -2.029210882e+00 -2.699942256e+00 -2.924034742e+00 3.12 -1.979983261e+00 -2.643610330e+00 -2.869015571e+00 3.14 -1.931764213e+00 -2.587933746e+00 -2.814038482e+00 3.16 -1.884553342e+00 -2.532948190e+00 -2.757052764e+00 3.18 -1.838348411e+00 -2.478684738e+00 -2.698764376e+00 3.20 -1.793145540e+00 -2.425170239e+00 -2.646313950e+00 3.22 -1.748939386e+00 -2.372427656e+00 -2.594684151e+00 3.24 -1.705723310e+00 -2.320476400e+00 -2.543810328e+00 3.26 -1.663489524e+00 -2.269332624e+00 -2.493723610e+00 3.28 -1.622229230e+00 -2.219009500e+00 -2.444450860e+00 3.30 -1.581932744e+00 -2.169517485e+00 -2.396014974e+00 3.32 -1.542589609e+00 -2.120864553e+00 -2.348435147e+00 3.34 -1.504188697e+00 -2.073056417e+00 -2.301727120e+00 3.36 -1.466718299e+00 -2.026096738e+00 -2.255903403e+00 3.38 -1.430166211e+00 -1.979987309e+00 -2.210973471e+00 3.40 -1.394519802e+00 -1.934728232e+00 -2.166943938e+00 3.42 -1.359766088e+00 -1.890318083e+00 -2.123818718e+00 3.44 -1.325891780e+00 -1.846754054e+00 -2.081599155e+00 3.46 -1.292883343e+00 -1.804032098e+00 -2.040284140e+00 3.48 -1.260727031e+00 -1.762147050e+00 -1.999870209e+00 3.50 -1.229408932e+00 -1.721092748e+00 -1.960351623e+00 3.52 -1.198914988e+00 -1.680862138e+00 -1.921720435e+00 3.54 -1.169231028e+00 -1.641447375e+00 -1.883966540e+00 3.56 -1.140342777e+00 -1.602839913e+00 -1.847077713e+00 3.58 -1.112235872e+00 -1.565030589e+00 -1.811039644e+00 3.60 -1.084865129e+00 -1.528009700e+00 -1.775835955e+00 3.62 -1.052217522e+00 -1.491767072e+00 -1.741448227e+00 3.64 -9.323167874e-01 -1.456292128e+00 -1.707856018e+00 3.66 -5.503444972e-01 -1.421573943e+00 -1.675036894e+00 3.68 -4.837108493e-01 -1.387601300e+00 -1.642966466e+00 3.70 -4.707549586e-01 -1.354362739e+00 -1.611618447e+00 3.72 -4.581358315e-01 -1.321846604e+00 -1.580964741e+00 3.74 -4.458449963e-01 -1.290041079e+00 -1.550975551e+00 3.76 -4.338741674e-01 -1.258934231e+00 -1.521619535e+00 3.78 -4.222152444e-01 -1.228514041e+00 -1.492864013e+00 3.80 -4.108603109e-01 -1.198768433e+00 -1.464675214e+00 3.82 -3.998016332e-01 -1.169620639e+00 -1.437018598e+00 3.84 -3.890316584e-01 -1.135408000e+00 -1.409859221e+00 3.86 -3.785430126e-01 -1.070240999e+00 -1.383162178e+00 3.88 -3.683284983e-01 -9.479029433e-01 -1.356893085e+00 3.90 -3.583810922e-01 -8.530339649e-01 -1.331018620e+00 3.92 -3.486939423e-01 -8.324490753e-01 -1.305507092e+00 3.94 -3.392574460e-01 -8.123347555e-01 -1.280329013e+00 3.96 -3.276200689e-01 -7.926812269e-01 -1.255457675e+00 3.98 -2.957496410e-01 -7.734788273e-01 -1.230869667e+00 4.00 -4.054347078e-01 -7.547180185e-01 -1.206545335e+00 4.02 -2.742311134e-01 -7.363893929e-01 -1.182469134e+00 4.04 -2.551393426e-01 -7.184836786e-01 -1.158629848e+00 4.06 -2.490262828e-01 -7.009917438e-01 -1.135020671e+00 4.08 -2.430501306e-01 -6.839046010e-01 -1.111639115e+00 4.10 -2.372081460e-01 -6.672134099e-01 -1.088486768e+00 4.12 -2.314976261e-01 -6.509094797e-01 -1.065568882e+00 4.14 -2.259159061e-01 -6.349842712e-01 -1.042893848e+00 4.16 -2.204603597e-01 -6.194293980e-01 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