# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Starikov-S-Gordeev-I-Lysogorskiy-Y-et-al--Si-Au-Al # implementation = 2020--Starikov-S--Si-Au-Al--LAMMPS--ipr2 # composition = Al2Si # 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 2.330359081e+02 0.98 2.156237763e+02 1.00 1.996187398e+02 1.02 1.849505347e+02 1.04 1.715244185e+02 1.06 1.592603761e+02 1.08 1.481154453e+02 1.10 1.380198535e+02 1.12 1.286366711e+02 1.14 1.201201898e+02 1.16 1.122374378e+02 1.18 1.049410553e+02 1.20 9.820709596e+01 1.22 9.201590766e+01 1.24 8.633679031e+01 1.26 8.113732972e+01 1.28 7.638320531e+01 1.30 7.203870270e+01 1.32 6.806630336e+01 1.34 6.443994855e+01 1.36 6.113479427e+01 1.38 5.812045063e+01 1.40 5.535878177e+01 1.42 5.282741112e+01 1.44 5.050702810e+01 1.46 4.838606992e+01 1.48 4.645051165e+01 1.50 4.468062736e+01 1.52 4.305648660e+01 1.54 4.156174095e+01 1.56 4.015814778e+01 1.58 3.883225028e+01 1.60 3.762386859e+01 1.62 3.649164258e+01 1.64 3.543224580e+01 1.66 3.444236839e+01 1.68 3.351729375e+01 1.70 3.264947247e+01 1.72 3.183443683e+01 1.74 3.106939558e+01 1.76 3.035161751e+01 1.78 2.967840248e+01 1.80 2.904245685e+01 1.82 2.836943969e+01 1.84 2.694812802e+01 1.86 2.440597541e+01 1.88 1.978172409e+01 1.90 1.583501541e+01 1.92 1.262339143e+01 1.94 9.981206206e+00 1.96 7.775062066e+00 1.98 5.904814530e+00 2.00 4.317193959e+00 2.02 2.973053461e+00 2.04 1.839866883e+00 2.06 8.902969003e-01 2.08 9.046977922e-02 2.10 -6.033936610e-01 2.12 -1.170159052e+00 2.14 -1.639234120e+00 2.16 -2.024214257e+00 2.18 -2.336890647e+00 2.20 -2.590774905e+00 2.22 -2.797335425e+00 2.24 -2.965695137e+00 2.26 -3.103803908e+00 2.28 -3.218053628e+00 2.30 -3.313139622e+00 2.32 -3.392645245e+00 2.34 -3.459545909e+00 2.36 -3.524971222e+00 2.38 -3.582375644e+00 2.40 -3.631712660e+00 2.42 -3.673262655e+00 2.44 -3.707203891e+00 2.46 -3.733714479e+00 2.48 -3.752936069e+00 2.50 -3.765061215e+00 2.52 -3.770896549e+00 2.54 -3.771471956e+00 2.56 -3.767854849e+00 2.58 -3.760782315e+00 2.60 -3.750817429e+00 2.62 -3.738573510e+00 2.64 -3.724660889e+00 2.66 -3.709577435e+00 2.68 -3.693575095e+00 2.70 -3.676808298e+00 2.72 -3.659469326e+00 2.74 -3.641279230e+00 2.76 -3.621717271e+00 2.78 -3.600115818e+00 2.80 -3.575829607e+00 2.82 -3.548431776e+00 2.84 -3.517746312e+00 2.86 -3.483664481e+00 2.88 -3.446192929e+00 2.90 -3.405475948e+00 2.92 -3.362148680e+00 2.94 -3.318302808e+00 2.96 -3.269511877e+00 2.98 -3.206474954e+00 3.00 -3.146066422e+00 3.02 -3.086462669e+00 3.04 -3.025680781e+00 3.06 -2.962109071e+00 3.08 -2.894541432e+00 3.10 -2.822518429e+00 3.12 -2.747313399e+00 3.14 -2.670276537e+00 3.16 -2.592395065e+00 3.18 -2.514587481e+00 3.20 -2.437856339e+00 3.22 -2.363442555e+00 3.24 -2.292942477e+00 3.26 -2.225325699e+00 3.28 -2.157230622e+00 3.30 -2.085123700e+00 3.32 -2.004954582e+00 3.34 -1.912981962e+00 3.36 -1.806614654e+00 3.38 -1.685068917e+00 3.40 -1.550805991e+00 3.42 -1.410145683e+00 3.44 -1.274249489e+00 3.46 -1.150741477e+00 3.48 -1.040684787e+00 3.50 -9.432513824e-01 3.52 -8.567927156e-01 3.54 -7.796805626e-01 3.56 -7.142354159e-01 3.58 -6.607690897e-01 3.60 -6.268570809e-01 3.62 -6.118052168e-01 3.64 -6.044311701e-01 3.66 -6.037931274e-01 3.68 -6.084613478e-01 3.70 -6.168967707e-01 3.72 -6.277434856e-01 3.74 -6.399508474e-01 3.76 -6.527770499e-01 3.78 -6.657456868e-01 3.80 -6.785667075e-01 3.82 -6.903810821e-01 3.84 -7.006375933e-01 3.86 -7.094295143e-01 3.88 -7.170194247e-01 3.90 -7.236298073e-01 3.92 -7.294504026e-01 3.94 -7.346456533e-01 3.96 -7.393601209e-01 3.98 -7.437220571e-01 4.00 -7.478461501e-01 4.02 -7.518351645e-01 4.04 -7.557817871e-01 4.06 -7.597692560e-01 4.08 -7.638722974e-01 4.10 -7.681595533e-01 4.12 -7.727079720e-01 4.14 -7.775757164e-01 4.16 -7.826812778e-01 4.18 -7.878908223e-01 4.20 -7.930783161e-01 4.22 -7.981251693e-01 4.24 -8.029191127e-01 4.26 -8.073531073e-01 4.28 -8.113237282e-01 4.30 -8.147297762e-01 4.32 -8.174705397e-01 4.34 -8.194438950e-01 4.36 -8.205619553e-01 4.38 -8.208227175e-01 4.40 -8.202475051e-01 4.42 -8.188501132e-01 4.44 -8.166458190e-01 4.46 -8.136779198e-01 4.48 -8.099952350e-01 4.50 -8.056451812e-01 4.52 -8.006752062e-01 4.54 -7.951339344e-01 4.56 -7.890721065e-01 4.58 -7.825430903e-01 4.60 -7.756038144e-01 4.62 -7.682865376e-01 4.64 -7.605318197e-01 4.66 -7.522585519e-01 4.68 -7.433818633e-01 4.70 -7.338120874e-01 4.72 -7.234529288e-01 4.74 -7.122337757e-01 4.76 -7.001695160e-01 4.78 -6.872902381e-01 4.80 -6.736270984e-01 4.82 -6.592131503e-01 4.84 -6.440840443e-01 4.86 -6.282792662e-01 4.88 -6.118692094e-01 4.90 -5.949923307e-01 4.92 -5.778161749e-01 4.94 -5.605360049e-01 4.96 -5.433806774e-01 4.98 -5.266188114e-01 5.00 -5.105643326e-01 5.02 -4.955774486e-01 5.04 -4.819183481e-01 5.06 -4.696105446e-01 5.08 -4.586299204e-01 5.10 -4.489250079e-01 5.12 -4.404155473e-01 5.14 -4.329493304e-01 5.16 -4.262815834e-01 5.18 -4.201382018e-01 5.20 -4.142267540e-01 5.22 -4.082404193e-01 5.24 -4.018594383e-01 5.26 -3.947481250e-01 5.28 -3.865470399e-01 5.30 -3.768571245e-01 5.32 -3.652259000e-01 5.34 -3.513790528e-01 5.36 -3.352648339e-01 5.38 -3.167627304e-01 5.40 -2.958012796e-01 5.42 -2.720711735e-01 5.44 -2.447852160e-01 5.46 -2.143248826e-01 5.48 -1.677210335e-01 5.50 -8.045023432e-02 5.52 -4.261284910e-02 5.54 -1.220503150e-01 5.56 -3.304670769e-01 5.58 -6.255121905e-01 5.60 -9.249842706e-01 5.62 -1.133430340e+00 5.64 -1.195404255e+00 5.66 -1.112114219e+00 5.68 -9.193708153e-01 5.70 -6.706153858e-01 5.72 -4.207349555e-01 5.74 -2.134460453e-01 5.76 -7.393421965e-02 5.78 -6.990951113e-03 5.80 -6.289549600e-04 5.82 -3.207188899e-02 5.84 -7.556265440e-02 5.86 -1.102776345e-01 5.88 -1.276542060e-01 5.90 -1.350351084e-01 5.92 -1.378653743e-01 5.94 -1.381215911e-01 5.96 -1.363443146e-01 5.98 -1.328520014e-01 6.00 -1.280056644e-01