# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = Co3Cr # 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 2024-03-01 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 -4.813350535e+02 nan nan 0.92 -4.495222156e+02 nan nan 0.94 -4.208187651e+02 nan nan 0.96 -3.947187793e+02 nan nan 0.98 -3.704092229e+02 nan nan 1.00 -3.474660522e+02 nan nan 1.02 -3.258101530e+02 -4.283729084e+02 -4.676404312e+02 1.04 -3.053736384e+02 -4.046127010e+02 -4.416731513e+02 1.06 -2.862433838e+02 -3.822457814e+02 -4.173032841e+02 1.08 -2.685493659e+02 -3.614022743e+02 -3.936664895e+02 1.10 -2.521294090e+02 -3.416082269e+02 -3.707556515e+02 1.12 -2.367827350e+02 -3.222401792e+02 -3.488666225e+02 1.14 -2.226351376e+02 -3.032282945e+02 -3.283698024e+02 1.16 -2.097929044e+02 -2.847454517e+02 -3.094009608e+02 1.18 -1.981163591e+02 -2.672485255e+02 -2.919748255e+02 1.20 -1.871666481e+02 -2.513261506e+02 -2.762650752e+02 1.22 -1.765402100e+02 -2.370642811e+02 -2.622717462e+02 1.24 -1.660612968e+02 -2.240757856e+02 -2.495077153e+02 1.26 -1.557256963e+02 -2.120875149e+02 -2.373871377e+02 1.28 -1.456823110e+02 -2.011053006e+02 -2.255258861e+02 1.30 -1.360210184e+02 -1.909779144e+02 -2.139015924e+02 1.32 -1.266733489e+02 -1.813839956e+02 -2.025904549e+02 1.34 -1.176344034e+02 -1.720480086e+02 -1.916162648e+02 1.36 -1.089773848e+02 -1.630050297e+02 -1.810845051e+02 1.38 -1.006870116e+02 -1.544462103e+02 -1.710773981e+02 1.40 -9.268564977e+01 -1.463847103e+02 -1.615515976e+02 1.42 -8.498068839e+01 -1.385820156e+02 -1.524494077e+02 1.44 -7.769602585e+01 -1.308025646e+02 -1.438758781e+02 1.46 -7.081217479e+01 -1.229208404e+02 -1.359389282e+02 1.48 -6.412600653e+01 -1.149416900e+02 -1.285559277e+02 1.50 -5.741909842e+01 -1.069744796e+02 -1.214620883e+02 1.52 -5.065530694e+01 -9.914342183e+01 -1.143375808e+02 1.54 -4.398119630e+01 -9.151411856e+01 -1.070526420e+02 1.56 -3.754583328e+01 -8.402780284e+01 -9.969336390e+01 1.58 -3.138866310e+01 -7.653921112e+01 -9.239882000e+01 1.60 -2.546422997e+01 -6.893344802e+01 -8.524003280e+01 1.62 -1.972134117e+01 -6.124742915e+01 -7.818507127e+01 1.64 -1.417567741e+01 -5.367478574e+01 -7.119880064e+01 1.66 -9.332928665e+00 -4.643603955e+01 -6.431127185e+01 1.68 -5.858581970e+00 -3.964635380e+01 -5.755325691e+01 1.70 -3.428745418e+00 -3.331318724e+01 -5.095503740e+01 1.72 -1.925602122e+00 -2.744010104e+01 -4.454103719e+01 1.74 -1.099078837e+00 -2.205217188e+01 -3.834334447e+01 1.76 -7.205881848e-01 -1.715952812e+01 -3.242354125e+01 1.78 -6.317370665e-01 -1.271225732e+01 -2.682525722e+01 1.80 -7.217897733e-01 -8.727961759e+00 -2.155776084e+01 1.82 -9.155457416e-01 -5.679454576e+00 -1.661191031e+01 1.84 -1.162851080e+00 -3.522974781e+00 -1.200181537e+01 1.86 -1.429551795e+00 -2.073320758e+00 -7.907872220e+00 1.88 -1.694298404e+00 -1.169312749e+00 -4.925917301e+00 1.90 -1.947503355e+00 -6.660542460e-01 -2.930159990e+00 1.92 -2.191086920e+00 -4.423206346e-01 -1.655368960e+00 1.94 -2.424003278e+00 -4.101751050e-01 -8.911430546e-01 1.96 -2.640873520e+00 -5.095858844e-01 -4.854865083e-01 1.98 -2.836175856e+00 -6.959859549e-01 -3.293972830e-01 2.00 -3.009658712e+00 -9.364312333e-01 -3.401835973e-01 2.02 -3.164610275e+00 -1.207067637e+00 -4.588331171e-01 2.04 -3.304911983e+00 -1.492001364e+00 -6.455390119e-01 2.06 -3.433012901e+00 -1.780907153e+00 -8.755969543e-01 2.08 -3.549566077e+00 -2.066578112e+00 -1.134614371e+00 2.10 -3.654801099e+00 -2.343097732e+00 -1.412617132e+00 2.12 -3.748499587e+00 -2.605519871e+00 -1.700360140e+00 2.14 -3.831181739e+00 -2.849651199e+00 -1.988091885e+00 2.16 -3.903727579e+00 -3.072163258e+00 -2.268288912e+00 2.18 -3.966678457e+00 -3.270500756e+00 -2.534362763e+00 2.20 -4.019963088e+00 -3.441890571e+00 -2.782625454e+00 2.22 -4.063506136e+00 -3.585886730e+00 -3.012117917e+00 2.24 -4.097814404e+00 -3.705860165e+00 -3.224454177e+00 2.26 -4.123143892e+00 -3.805373507e+00 -3.421710818e+00 2.28 -4.139737949e+00 -3.887288117e+00 -3.603538684e+00 2.30 -4.147658504e+00 -3.954177246e+00 -3.766549219e+00 2.32 -4.146073878e+00 -4.009001061e+00 -3.907739779e+00 2.34 -4.134758466e+00 -4.054689968e+00 -4.025398808e+00 2.36 -4.114651795e+00 -4.094121911e+00 -4.119722691e+00 2.38 -4.086568199e+00 -4.129748724e+00 -4.192758008e+00 2.40 -4.050983278e+00 -4.162785776e+00 -4.247618951e+00 2.42 -4.007971624e+00 -4.193243398e+00 -4.287719119e+00 2.44 -3.957647925e+00 -4.220181981e+00 -4.316498838e+00 2.46 -3.900322222e+00 -4.242240515e+00 -4.336836272e+00 2.48 -3.836554100e+00 -4.258133541e+00 -4.350068189e+00 2.50 -3.767291977e+00 -4.266867832e+00 -4.356581405e+00 2.52 -3.693564413e+00 -4.268173307e+00 -4.355557688e+00 2.54 -3.616291819e+00 -4.261540061e+00 -4.346034251e+00 2.56 -3.536376478e+00 -4.246484438e+00 -4.328145811e+00 2.58 -3.454508802e+00 -4.222729582e+00 -4.302675181e+00 2.60 -3.371358907e+00 -4.190457604e+00 -4.270771531e+00 2.62 -3.287596957e+00 -4.150104027e+00 -4.233633344e+00 2.64 -3.203755243e+00 -4.102310325e+00 -4.192223758e+00 2.66 -3.119959933e+00 -4.047838704e+00 -4.147506939e+00 2.68 -3.036205759e+00 -3.987384666e+00 -4.100484602e+00 2.70 -2.952220909e+00 -3.921618941e+00 -4.052093274e+00 2.72 -2.867671941e+00 -3.851218716e+00 -4.003057186e+00 2.74 -2.782306084e+00 -3.776873004e+00 -3.953744013e+00 2.76 -2.695868722e+00 -3.699343921e+00 -3.904059526e+00 2.78 -2.608143169e+00 -3.619491590e+00 -3.853439119e+00 2.80 -2.519226476e+00 -3.538281037e+00 -3.801304271e+00 2.82 -2.429568080e+00 -3.456622369e+00 -3.747141384e+00 2.84 -2.340226491e+00 -3.375220544e+00 -3.690470920e+00 2.86 -2.252384858e+00 -3.294518988e+00 -3.631023620e+00 2.88 -2.166938876e+00 -3.214587534e+00 -3.568749339e+00 2.90 -2.084550434e+00 -3.135225189e+00 -3.503762697e+00 2.92 -2.005564136e+00 -3.056362546e+00 -3.436267889e+00 2.94 -1.929982045e+00 -2.977843400e+00 -3.366436778e+00 2.96 -1.857578430e+00 -2.899295233e+00 -3.294467571e+00 2.98 -1.788073385e+00 -2.820447348e+00 -3.220633371e+00 3.00 -1.721191942e+00 -2.741265769e+00 -3.145158799e+00 3.02 -1.656709127e+00 -2.661909762e+00 -3.068289891e+00 3.04 -1.594489160e+00 -2.582667185e+00 -2.990353393e+00 3.06 -1.534471812e+00 -2.503804130e+00 -2.911708592e+00 3.08 -1.476643989e+00 -2.425474932e+00 -2.832722173e+00 3.10 -1.421045718e+00 -2.347872711e+00 -2.753615409e+00 3.12 -1.367708894e+00 -2.271223098e+00 -2.674556912e+00 3.14 -1.316622360e+00 -2.195484539e+00 -2.595598608e+00 3.16 -1.267762625e+00 -2.120605137e+00 -2.516640528e+00 3.18 -1.221137505e+00 -2.046722833e+00 -2.437581885e+00 3.20 -1.176734387e+00 -1.974092572e+00 -2.358439023e+00 3.22 -1.134533565e+00 -1.902998462e+00 -2.279379930e+00 3.24 -1.094509715e+00 -1.833710350e+00 -2.200559451e+00 3.26 -1.056595888e+00 -1.766437248e+00 -2.121823255e+00 3.28 -1.020676836e+00 -1.701295582e+00 -2.043111244e+00 3.30 -9.866220424e-01 -1.638294152e+00 -1.964532203e+00 3.32 -9.542914248e-01 -1.577337811e+00 -1.886317949e+00 3.34 -9.235358150e-01 -1.518251356e+00 -1.808772338e+00 3.36 -8.941970190e-01 -1.460843389e+00 -1.732227570e+00 3.38 -8.660992051e-01 -1.404954837e+00 -1.656974827e+00 3.40 -8.390484707e-01 -1.350499860e+00 -1.583242763e+00 3.42 -8.128429221e-01 -1.297537023e+00 -1.511266068e+00 3.44 -7.873056075e-01 -1.246189274e+00 -1.441287179e+00 3.46 -7.623267589e-01 -1.196604914e+00 -1.373549310e+00 3.48 -7.378515918e-01 -1.148929639e+00 -1.308290430e+00 3.50 -7.138342653e-01 -1.103281957e+00 -1.245738464e+00 3.52 -6.902264633e-01 -1.059737467e+00 -1.186106381e+00 3.54 -6.669776461e-01 -1.018323099e+00 -1.129588869e+00 3.56 -6.440350335e-01 -9.790205988e-01 -1.076358813e+00 3.58 -6.213434877e-01 -9.417787537e-01 -1.026564575e+00 3.60 -5.988456038e-01 -9.065299756e-01 -9.803271821e-01 3.62 -5.764815709e-01 -8.731942980e-01 -9.377379071e-01 3.64 -5.541873750e-01 -8.416794738e-01 -8.988388655e-01 3.66 -5.318886306e-01 -8.118990915e-01 -8.635800441e-01 3.68 -5.095072343e-01 -7.837661121e-01 -8.318611710e-01 3.70 -4.869636426e-01 -7.571845047e-01 -8.035280970e-01 3.72 -4.642001276e-01 -7.320498368e-01 -7.783412940e-01 3.74 -4.411854473e-01 -7.082501140e-01 -7.560084164e-01 3.76 -4.179037007e-01 -6.856662363e-01 -7.361967461e-01 3.78 -3.943917648e-01 -6.641728018e-01 -7.185417460e-01 3.80 -3.707026622e-01 -6.436383244e-01 -7.026585582e-01 3.82 -3.468924432e-01 -6.239256433e-01 -6.881575408e-01 3.84 -3.230204000e-01 -6.048922122e-01 -6.746609686e-01 3.86 -2.991513015e-01 -5.863975951e-01 -6.618280986e-01 3.88 -2.753733746e-01 -5.683625981e-01 -6.494466496e-01 3.90 -2.517844078e-01 -5.507407217e-01 -6.373939894e-01 3.92 -2.284691357e-01 -5.334856236e-01 -6.255945086e-01 3.94 -2.055142788e-01 -5.165562957e-01 -6.140310867e-01 3.96 -1.830127531e-01 -4.999223617e-01 -6.027094362e-01 3.98 -1.610630192e-01 -4.835559405e-01 -5.916367640e-01 4.00 -1.397689512e-01 -4.674304769e-01 -5.808105862e-01 4.02 -1.192390811e-01 -4.515208452e-01 -5.702112436e-01 4.04 -9.958637731e-02 -4.358038700e-01 -5.597995511e-01 4.06 -8.092626456e-02 -4.202579188e-01 -5.495164856e-01 4.08 -6.336882050e-02 -4.048633318e-01 -5.392857324e-01 4.10 -4.709763962e-02 -3.896024776e-01 -5.290180735e-01 4.12 -3.255178462e-02 -3.744593521e-01 -5.186167360e-01 4.14 -1.996674170e-02 -3.594099927e-01 -5.079907899e-01 4.16 -9.337345131e-03 -3.444156399e-01 -4.970524821e-01 4.18 -4.998668057e-04 -3.294382416e-01 -4.857142040e-01 4.20 6.783735609e-03 -3.144506320e-01 -4.739013164e-01 4.22 1.274292903e-02 -2.994749353e-01 -4.616096834e-01 4.24 1.754299044e-02 -2.845510402e-01 -4.488587055e-01 4.26 2.125330301e-02 -2.697210444e-01 -4.356679252e-01 4.28 2.388770829e-02 -2.550290571e-01 -4.220570082e-01 4.30 2.542888212e-02 -2.405210199e-01 -4.080455381e-01 4.32 2.585406667e-02 -2.262442083e-01 -3.936532804e-01 4.34 2.519515195e-02 -2.122472799e-01 -3.789000841e-01 4.36 2.357834001e-02 -1.985791695e-01 -3.638056756e-01 4.38 2.123115364e-02 -1.852891789e-01 -3.483903338e-01 4.40 1.845498488e-02 -1.724251143e-01 -3.326739812e-01 4.42 1.557393346e-02 -1.600330558e-01 -3.166769882e-01 4.44 1.289067115e-02 -1.481553714e-01 -3.004198273e-01 4.46 1.069712942e-02 -1.368291880e-01 -2.839231868e-01 4.48 9.175227573e-03 -1.260844271e-01 -2.672078798e-01 4.50 8.374155229e-03 -1.159414434e-01 -2.502950673e-01 4.52 8.234161132e-03 -1.064055224e-01 -2.332060470e-01 4.54 8.603965357e-03 -9.744096928e-02 -2.159674700e-01 4.56 9.278912537e-03 -8.899949774e-02 -1.986259014e-01 4.58 1.004438013e-02 -8.102969555e-02 -1.812342251e-01 4.60 1.070469908e-02 -7.345252954e-02 -1.638464473e-01 4.62 1.110433461e-02 -6.617176259e-02 -1.465181782e-01 4.64 1.114297501e-02 -5.908454406e-02 -1.293062052e-01 4.66 1.078256090e-02 -5.209124423e-02 -1.122687344e-01 4.68 1.005087306e-02 -4.510586329e-02 -9.546555963e-02 4.70 9.032006507e-03 -3.806590690e-02 -7.895768633e-02 4.72 7.840510734e-03 -3.094170416e-02 -6.280751211e-02 4.74 6.601313387e-03 -2.374238204e-02 -4.707906698e-02 4.76 5.425285283e-03 -1.651647377e-02 -3.183690698e-02 4.78 4.383165316e-03 -9.334202603e-03 -1.712872536e-02 4.80 3.520918581e-03 -2.282920993e-03 -2.992049838e-03 4.82 2.865871219e-03 4.528732656e-03 1.029842826e-02 4.84 2.432021072e-03 1.099899123e-02 2.234126246e-02 4.86 2.225480923e-03 1.704893591e-02 3.283257344e-02 4.88 2.247899564e-03 2.263004465e-02 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