# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Purja-Pun-G-P-Darling-K-A-Kecskes-L-J-Mishin-Y--Cu-Ta # implementation = 2015--Purja-Pun-G-P--Cu-Ta--LAMMPS--ipr2 # composition = Cu2Ta # 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 -8.859515951e+04 0.96 -1.433206037e+05 0.98 -1.850512099e+05 1.00 -2.170489010e+05 1.02 -2.417141037e+05 1.04 -2.608240632e+05 1.06 -2.757025793e+05 1.08 -2.873411890e+05 1.10 -2.964872486e+05 1.12 -2.746112356e+05 1.14 -2.051748029e+05 1.16 -1.521161250e+05 1.18 -1.118652861e+05 1.20 -8.144835856e+04 1.22 -5.846166223e+04 1.24 -4.114013348e+04 1.26 -2.820924839e+04 1.28 -1.868981885e+04 1.30 -1.181429949e+04 1.32 -6.981800024e+03 1.34 -3.696736274e+03 1.36 -1.539307350e+03 1.38 -1.765991911e+02 1.40 6.312714290e+02 1.42 1.052406336e+03 1.44 1.210112450e+03 1.46 1.199362247e+03 1.48 1.094177704e+03 1.50 9.522164872e+02 1.52 8.170432030e+02 1.54 7.024619147e+02 1.56 6.053489509e+02 1.58 5.228538343e+02 1.60 4.526241906e+02 1.62 3.926985608e+02 1.64 3.414349296e+02 1.66 2.974613988e+02 1.68 2.596373529e+02 1.70 2.270387985e+02 1.72 1.989117828e+02 1.74 1.746068832e+02 1.76 1.535540753e+02 1.78 1.352641840e+02 1.80 1.193295138e+02 1.82 1.054131671e+02 1.84 9.323642528e+01 1.86 8.256608605e+01 1.88 7.319955396e+01 1.90 6.494987159e+01 1.92 5.764613823e+01 1.94 5.114435741e+01 1.96 4.532443960e+01 1.98 4.008337468e+01 2.00 3.534684944e+01 2.02 3.107704516e+01 2.04 2.725192077e+01 2.06 2.384310989e+01 2.08 2.081147901e+01 2.10 1.811281959e+01 2.12 1.570161416e+01 2.14 1.353466329e+01 2.16 1.157108717e+01 2.18 9.773344829e+00 2.20 8.113254024e+00 2.22 6.577473442e+00 2.24 5.161604451e+00 2.26 3.854963506e+00 2.28 2.646745412e+00 2.30 1.554255600e+00 2.32 6.094254587e-01 2.34 -1.876410240e-01 2.36 -8.628720633e-01 2.38 -1.449768285e+00 2.40 -1.977943953e+00 2.42 -2.465448594e+00 2.44 -2.895587401e+00 2.46 -3.235448982e+00 2.48 -3.491465563e+00 2.50 -3.684446145e+00 2.52 -3.828982064e+00 2.54 -3.934126275e+00 2.56 -4.007589184e+00 2.58 -4.057098524e+00 2.60 -4.088537491e+00 2.62 -4.106332486e+00 2.64 -4.113737114e+00 2.66 -4.112608911e+00 2.68 -4.103950927e+00 2.70 -4.088491128e+00 2.72 -4.066982282e+00 2.74 -4.040077637e+00 2.76 -4.008232872e+00 2.78 -3.971723566e+00 2.80 -3.930661129e+00 2.82 -3.884994575e+00 2.84 -3.834502114e+00 2.86 -3.778794501e+00 2.88 -3.717377081e+00 2.90 -3.649864087e+00 2.92 -3.576392303e+00 2.94 -3.498252298e+00 2.96 -3.418291995e+00 2.98 -3.340258598e+00 3.00 -3.267137114e+00 3.02 -3.199866701e+00 3.04 -3.137590846e+00 3.06 -3.078847158e+00 3.08 -3.022499414e+00 3.10 -2.968082684e+00 3.12 -2.915558940e+00 3.14 -2.864884305e+00 3.16 -2.815946220e+00 3.18 -2.768562921e+00 3.20 -2.722479829e+00 3.22 -2.677360356e+00 3.24 -2.632767643e+00 3.26 -2.588133772e+00 3.28 -2.542720524e+00 3.30 -2.495613381e+00 3.32 -2.445865073e+00 3.34 -2.393124103e+00 3.36 -2.338766074e+00 3.38 -2.284570287e+00 3.40 -2.231704206e+00 3.42 -2.180376819e+00 3.44 -2.129733836e+00 3.46 -2.078767340e+00 3.48 -2.026509318e+00 3.50 -1.972180371e+00 3.52 -1.915312637e+00 3.54 -1.856178220e+00 3.56 -1.796438659e+00 3.58 -1.737626785e+00 3.60 -1.680698957e+00 3.62 -1.626209281e+00 3.64 -1.574184534e+00 3.66 -1.524354310e+00 3.68 -1.476491395e+00 3.70 -1.430428967e+00 3.72 -1.386054713e+00 3.74 -1.343296521e+00 3.76 -1.302104153e+00 3.78 -1.262430326e+00 3.80 -1.224218230e+00 3.82 -1.187393670e+00 3.84 -1.151863659e+00 3.86 -1.117519192e+00 3.88 -1.084238212e+00 3.90 -1.051888539e+00 3.92 -1.020330578e+00 3.94 -9.894201780e-01 3.96 -9.590123237e-01 3.98 -9.289656583e-01 4.00 -8.991502086e-01 4.02 -8.694629202e-01 4.04 -8.398441531e-01 4.06 -8.103074485e-01 4.08 -7.809629635e-01 4.10 -7.520099835e-01 4.12 -7.237339034e-01 4.14 -6.964169020e-01 4.16 -6.702929718e-01 4.18 -6.455206255e-01 4.20 -6.221479387e-01 4.22 -6.001749651e-01 4.24 -5.795403772e-01 4.26 -5.601695185e-01 4.28 -5.419769118e-01 4.30 -5.248790321e-01 4.32 -5.087991301e-01 4.34 -4.936636155e-01 4.36 -4.794055214e-01 4.38 -4.659625165e-01 4.40 -4.532752981e-01 4.42 -4.412874456e-01 4.44 -4.299437417e-01 4.46 -4.191877763e-01 4.48 -4.089651484e-01 4.50 -3.992224677e-01 4.52 -3.899105881e-01 4.54 -3.809855445e-01 4.56 -3.724044139e-01 4.58 -3.641307789e-01 4.60 -3.561299629e-01 4.62 -3.483634004e-01 4.64 -3.408007330e-01 4.66 -3.334202541e-01 4.68 -3.261990596e-01 4.70 -3.191211061e-01 4.72 -3.121912588e-01 4.74 -3.054173098e-01 4.76 -2.987887940e-01 4.78 -2.923013682e-01 4.80 -2.859581894e-01 4.82 -2.797570288e-01 4.84 -2.736615693e-01 4.86 -2.676250011e-01 4.88 -2.616089577e-01 4.90 -2.556037825e-01 4.92 -2.495944806e-01 4.94 -2.435600913e-01 4.96 -2.374865383e-01 4.98 -2.313673087e-01 5.00 -2.252312615e-01 5.02 -2.191199937e-01 5.04 -2.130695581e-01 5.06 -2.071099806e-01 5.08 -2.012475806e-01 5.10 -1.954732786e-01 5.12 -1.898112242e-01 5.14 -1.842764428e-01 5.16 -1.788741713e-01 5.18 -1.736008972e-01 5.20 -1.684456811e-01 5.22 -1.633917392e-01 5.24 -1.584180874e-01 5.26 -1.535008459e-01 5.28 -1.486143030e-01 5.30 -1.437319827e-01 5.32 -1.388273142e-01 5.34 -1.338739321e-01 5.36 -1.288458779e-01 5.38 -1.237173932e-01 5.40 -1.184626705e-01 5.42 -1.130567803e-01 5.44 -1.074748511e-01 5.46 -1.016924521e-01 5.48 -9.568940702e-02 5.50 -8.945195089e-02 5.52 -8.297099619e-02 5.54 -7.624892311e-02 5.56 -6.930670087e-02 5.58 -6.218473163e-02 5.60 -5.495026181e-02 5.62 -4.771047067e-02 5.64 -4.061228553e-02 5.66 -3.382696463e-02 5.68 -2.753282519e-02 5.70 -2.189120140e-02 5.72 -1.701745386e-02 5.74 -1.296026162e-02 5.76 -9.699000730e-03 5.78 -7.157782753e-03 5.80 -5.231153665e-03 5.82 -3.800618147e-03 5.84 -2.751437198e-03 5.86 -1.983500761e-03 5.88 -1.416843318e-03 5.90 -9.935227226e-04 5.92 -6.772739939e-04 5.94 -4.464715823e-04 5.96 -2.832285405e-04 5.98 -1.718142046e-04 6.00 -9.884915522e-05