# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Starikov-S-V-Lopanitsyna-N-Y-Smirnova-D-E-Makarov-S-V--Si-Au # implementation = 2018--Starikov-S-V--Si-Au--LAMMPS--ipr2 # composition = AuSi2 # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 2.074010078e+02 0.98 1.904399144e+02 1.00 1.748810651e+02 1.02 1.606754402e+02 1.04 1.476969331e+02 1.06 1.358253113e+02 1.08 1.247244220e+02 1.10 1.147903088e+02 1.12 1.056683180e+02 1.14 9.729154623e+01 1.16 8.957280682e+01 1.18 8.243071302e+01 1.20 7.585683849e+01 1.22 6.984213489e+01 1.24 6.435855822e+01 1.26 5.940389848e+01 1.28 5.494659511e+01 1.30 5.093920035e+01 1.32 4.733025537e+01 1.34 4.410162641e+01 1.36 4.121767852e+01 1.38 3.863482478e+01 1.40 3.630128442e+01 1.42 3.419111907e+01 1.44 3.227905785e+01 1.46 3.054566466e+01 1.48 2.896685617e+01 1.50 2.751890214e+01 1.52 2.614183663e+01 1.54 2.492813322e+01 1.56 2.380416149e+01 1.58 2.276360375e+01 1.60 2.179203004e+01 1.62 2.087447803e+01 1.64 2.000534719e+01 1.66 1.918790888e+01 1.68 1.842342898e+01 1.70 1.771110934e+01 1.72 1.705664619e+01 1.74 1.646066259e+01 1.76 1.581593050e+01 1.78 1.528333338e+01 1.80 1.475551254e+01 1.82 1.423652821e+01 1.84 1.373499753e+01 1.86 1.325353899e+01 1.88 1.279154691e+01 1.90 1.234869933e+01 1.92 1.083263893e+01 1.94 9.045307736e+00 1.96 7.397448209e+00 1.98 5.866482356e+00 2.00 4.464296220e+00 2.02 3.215490694e+00 2.04 2.133057438e+00 2.06 1.221756704e+00 2.08 4.644923307e-01 2.10 -1.829184426e-01 2.12 -7.348378913e-01 2.14 -1.202808999e+00 2.16 -1.597847716e+00 2.18 -1.929092698e+00 2.20 -2.205089935e+00 2.22 -2.435725690e+00 2.24 -2.629114294e+00 2.26 -2.794009658e+00 2.28 -2.939372475e+00 2.30 -3.073110549e+00 2.32 -3.200774839e+00 2.34 -3.327556298e+00 2.36 -3.452862491e+00 2.38 -3.570834834e+00 2.40 -3.682518456e+00 2.42 -3.789687742e+00 2.44 -3.890297818e+00 2.46 -3.977395090e+00 2.48 -4.047750267e+00 2.50 -4.100782505e+00 2.52 -4.136843843e+00 2.54 -4.156829890e+00 2.56 -4.161483717e+00 2.58 -4.150144355e+00 2.60 -4.129995478e+00 2.62 -4.132799128e+00 2.64 -4.133246311e+00 2.66 -4.121612718e+00 2.68 -4.098392539e+00 2.70 -4.067284387e+00 2.72 -4.031726028e+00 2.74 -3.994666942e+00 2.76 -3.957124061e+00 2.78 -3.918795741e+00 2.80 -3.878952006e+00 2.82 -3.836803313e+00 2.84 -3.791468533e+00 2.86 -3.742116596e+00 2.88 -3.688454003e+00 2.90 -3.631016917e+00 2.92 -3.570824555e+00 2.94 -3.509267404e+00 2.96 -3.447801627e+00 2.98 -3.388269627e+00 3.00 -3.328556857e+00 3.02 -3.258066595e+00 3.04 -3.166918386e+00 3.06 -3.049074008e+00 3.08 -2.903784251e+00 3.10 -2.735574866e+00 3.12 -2.550393801e+00 3.14 -2.358771845e+00 3.16 -2.171551001e+00 3.18 -1.996354304e+00 3.20 -1.838132241e+00 3.22 -1.699643113e+00 3.24 -1.581895137e+00 3.26 -1.483267339e+00 3.28 -1.401809843e+00 3.30 -1.335557724e+00 3.32 -1.282297955e+00 3.34 -1.239791529e+00 3.36 -1.205922414e+00 3.38 -1.178762086e+00 3.40 -1.156636782e+00 3.42 -1.138228379e+00 3.44 -1.122531054e+00 3.46 -1.108442677e+00 3.48 -1.094686197e+00 3.50 -1.080152021e+00 3.52 -1.063864151e+00 3.54 -1.044945239e+00 3.56 -1.022483546e+00 3.58 -9.955811100e-01 3.60 -9.635676367e-01 3.62 -9.261342016e-01 3.64 -8.842426656e-01 3.66 -8.402250410e-01 3.68 -7.962920921e-01 3.70 -7.542675105e-01 3.72 -7.155094757e-01 3.74 -6.809084014e-01 3.76 -6.509507674e-01 3.78 -6.258343443e-01 3.80 -6.055162390e-01 3.82 -5.880856865e-01 3.84 -5.727921528e-01 3.86 -5.595713825e-01 3.88 -5.483307570e-01 3.90 -5.389485253e-01 3.92 -5.312788200e-01 3.94 -5.251564347e-01 3.96 -5.204027904e-01 3.98 -5.168308974e-01 4.00 -5.142512993e-01 4.02 -5.124769298e-01 4.04 -5.113280987e-01 4.06 -5.106367911e-01 4.08 -5.102509171e-01 4.10 -5.100447717e-01 4.12 -5.099449582e-01 4.14 -5.099171675e-01 4.16 -5.100210760e-01 4.18 -5.103270909e-01 4.20 -5.108911411e-01 4.22 -5.117536751e-01 4.24 -5.129397866e-01 4.26 -5.144593507e-01 4.28 -5.163073422e-01 4.30 -5.184652125e-01 4.32 -5.209019159e-01 4.34 -5.235755405e-01 4.36 -5.264281153e-01 4.38 -5.293755146e-01 4.40 -5.323308119e-01 4.42 -5.352084975e-01 4.44 -5.379069328e-01 4.46 -5.402854332e-01 4.48 -5.421996808e-01 4.50 -5.435354791e-01 4.52 -5.438811450e-01 4.54 -5.445039953e-01 4.56 -5.452498768e-01 4.58 -5.426680311e-01 4.60 -5.353147281e-01 4.62 -5.234721042e-01 4.64 -5.083946741e-01 4.66 -4.916598012e-01 4.68 -4.747271298e-01 4.70 -4.586432782e-01 4.72 -4.438752924e-01 4.74 -4.303509352e-01 4.76 -4.175496105e-01 4.78 -4.044874536e-01 4.80 -3.898884486e-01 4.82 -3.724233481e-01 4.84 -3.509941066e-01 4.86 -3.250557569e-01 4.88 -2.950008245e-01 4.90 -2.625177123e-01 4.92 -2.301557266e-01 4.94 -1.978516598e-01 4.96 -1.646862320e-01 4.98 -1.312004537e-01 5.00 -9.767410490e-02 5.02 -6.442706614e-02 5.04 -3.171967788e-02 5.06 -1.477027435e-03 5.08 2.320819619e-02 5.10 4.005679474e-02 5.12 4.762690041e-02 5.14 4.531187223e-02 5.16 3.327548467e-02 5.18 1.233890347e-02 5.20 -1.610858482e-02 5.22 -5.021350515e-02 5.24 -8.777180620e-02 5.26 -1.263654877e-01 5.28 -1.634686549e-01 5.30 -1.964449340e-01 5.32 -2.232482151e-01 5.34 -2.424739578e-01 5.36 -2.529037510e-01 5.38 -2.539403072e-01 5.40 -2.461098389e-01 5.42 -2.300231426e-01 5.44 -2.066723381e-01 5.46 -1.774019677e-01 5.48 -1.438361122e-01 5.50 -1.077980609e-01 5.52 -7.122578544e-02 5.54 -3.608084207e-02 5.56 -4.256342836e-03 5.58 2.251344778e-02 5.60 4.274512936e-02 5.62 5.528507033e-02 5.64 5.947546237e-02 5.66 5.550830196e-02 5.68 4.439408382e-02 5.70 2.776654550e-02 5.72 7.639114549e-03 5.74 -1.385867113e-02 5.76 -3.474087719e-02 5.78 -5.388532306e-02 5.80 -7.103646078e-02 5.82 -8.593666252e-02 5.84 -9.833794378e-02 5.86 -1.079947920e-01 5.88 -1.146563241e-01 5.90 -1.180570624e-01 5.92 -1.180500252e-01 5.94 -1.149823161e-01 5.96 -1.092952685e-01 5.98 -1.014145162e-01 6.00 -9.176149044e-02