# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Smirnova-D-E-Starikov-S-V--Zr-Nb # implementation = 2017--Smirnova-D-E--Zr-Nb--LAMMPS--ipr1 # composition = NbZr2 # 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 4.890351663e+06 0.98 1.636539324e+06 1.00 5.477042484e+05 1.02 1.833399352e+05 1.04 6.140726688e+04 1.06 2.060041905e+04 1.08 6.941281064e+03 1.10 2.366919760e+03 1.12 8.329421940e+02 1.14 3.166402673e+02 1.16 1.410949709e+02 1.18 7.970459054e+01 1.20 5.670147898e+01 1.22 4.675525751e+01 1.24 4.125328253e+01 1.26 3.745290090e+01 1.28 3.432520339e+01 1.30 3.149901609e+01 1.32 2.885322770e+01 1.34 2.641381716e+01 1.36 2.419593229e+01 1.38 2.216098688e+01 1.40 2.023976723e+01 1.42 1.841633362e+01 1.44 1.670131319e+01 1.46 1.511936612e+01 1.48 1.366998505e+01 1.50 1.233526191e+01 1.52 1.110992289e+01 1.54 1.000391314e+01 1.56 9.013025467e+00 1.58 8.131522231e+00 1.60 7.345382486e+00 1.62 6.633338801e+00 1.64 5.975101623e+00 1.66 5.359025248e+00 1.68 4.768449357e+00 1.70 4.193437830e+00 1.72 3.648100425e+00 1.74 3.107792792e+00 1.76 2.646713994e+00 1.78 2.214547492e+00 1.80 1.800922113e+00 1.82 1.399701802e+00 1.84 1.020036744e+00 1.86 6.624741514e-01 1.88 3.211118148e-01 1.90 -7.653831025e-03 1.92 -3.203187877e-01 1.94 -6.074442957e-01 1.96 -8.610219678e-01 1.98 -1.077626136e+00 2.00 -1.254936447e+00 2.02 -1.430007610e+00 2.04 -1.569210648e+00 2.06 -1.704728939e+00 2.08 -1.841522815e+00 2.10 -1.973191220e+00 2.12 -2.097987879e+00 2.14 -2.217795662e+00 2.16 -2.336819233e+00 2.18 -2.459670801e+00 2.20 -2.590651968e+00 2.22 -2.727788338e+00 2.24 -2.870644305e+00 2.26 -3.018763869e+00 2.28 -3.170970167e+00 2.30 -3.323684779e+00 2.32 -3.471286645e+00 2.34 -3.608915730e+00 2.36 -3.733553607e+00 2.38 -3.844661765e+00 2.40 -4.001510779e+00 2.42 -4.147839781e+00 2.44 -4.289399003e+00 2.46 -4.522281814e+00 2.48 -4.747778865e+00 2.50 -4.948956448e+00 2.52 -5.123879809e+00 2.54 -5.275809553e+00 2.56 -5.409758291e+00 2.58 -5.528612158e+00 2.60 -5.632795751e+00 2.62 -5.722505248e+00 2.64 -5.799311482e+00 2.66 -5.865779546e+00 2.68 -5.924896480e+00 2.70 -5.978690978e+00 2.72 -6.027304674e+00 2.74 -6.070947336e+00 2.76 -6.108592228e+00 2.78 -6.139266936e+00 2.80 -6.161976633e+00 2.82 -6.175415239e+00 2.84 -6.177758695e+00 2.86 -6.166651828e+00 2.88 -6.140389704e+00 2.90 -6.098444893e+00 2.92 -6.040688155e+00 2.94 -5.968133950e+00 2.96 -5.883713414e+00 2.98 -5.792480678e+00 3.00 -5.700445665e+00 3.02 -5.610669260e+00 3.04 -5.525098496e+00 3.06 -5.444829833e+00 3.08 -5.369092739e+00 3.10 -5.296014406e+00 3.12 -5.222470353e+00 3.14 -5.145954712e+00 3.16 -5.065306970e+00 3.18 -4.979910719e+00 3.20 -4.889638938e+00 3.22 -4.794819863e+00 3.24 -4.695679382e+00 3.26 -4.595091654e+00 3.28 -4.493995618e+00 3.30 -4.391377658e+00 3.32 -4.286238122e+00 3.34 -4.177672642e+00 3.36 -4.065088011e+00 3.38 -3.948886949e+00 3.40 -3.854840253e+00 3.42 -3.827367549e+00 3.44 -3.796786942e+00 3.46 -3.762959610e+00 3.48 -3.726279312e+00 3.50 -3.687328850e+00 3.52 -3.646446314e+00 3.54 -3.603268864e+00 3.56 -3.557336578e+00 3.58 -3.508134076e+00 3.60 -3.455083279e+00 3.62 -3.397528844e+00 3.64 -3.334719386e+00 3.66 -3.265819576e+00 3.68 -3.189980050e+00 3.70 -3.106136732e+00 3.72 -3.012907769e+00 3.74 -2.908581847e+00 3.76 -2.791890562e+00 3.78 -2.662264393e+00 3.80 -2.519497357e+00 3.82 -2.366325970e+00 3.84 -2.205167059e+00 3.86 -2.037896905e+00 3.88 -1.866648549e+00 3.90 -1.693678821e+00 3.92 -1.521311315e+00 3.94 -1.351924535e+00 3.96 -1.187881708e+00 3.98 -1.031456087e+00 4.00 -8.846749776e-01 4.02 -7.492056877e-01 4.04 -6.259111853e-01 4.06 -5.142596438e-01 4.08 -4.135160115e-01 4.10 -3.229657602e-01 4.12 -2.420370130e-01 4.14 -1.702142252e-01 4.16 -1.070110918e-01 4.18 -5.199639073e-02 4.20 -4.813964868e-03 4.22 3.480394381e-02 4.24 6.716257298e-02 4.26 9.302491562e-02 4.28 1.131229902e-01 4.30 1.275967196e-01 4.32 1.998796358e-01 4.34 3.412435849e-01 4.36 5.193815299e-01 4.38 6.957865258e-01 4.40 8.426682007e-01 4.42 9.475691904e-01 4.44 1.011558869e+00 4.46 1.044989697e+00 4.48 1.062265348e+00 4.50 1.065717174e+00 4.52 1.048171866e+00 4.54 1.009610338e+00 4.56 9.579317911e-01 4.58 9.010583207e-01 4.60 8.460007647e-01 4.62 7.986961454e-01 4.64 7.641838369e-01 4.66 7.470773752e-01 4.68 7.523105777e-01 4.70 7.861796189e-01 4.72 8.577929031e-01 4.74 9.806484818e-01 4.76 1.164429559e+00 4.78 1.415577922e+00 4.80 1.739729282e+00 4.82 2.139256543e+00 4.84 2.610755501e+00 4.86 3.142774932e+00 4.88 3.714122392e+00 4.90 4.293134536e+00 4.92 4.838303515e+00 4.94 5.300534690e+00 4.96 5.633651005e+00 4.98 5.818085068e+00 5.00 5.856017916e+00 5.02 5.760629529e+00 5.04 5.551056001e+00 5.06 5.250085955e+00 5.08 4.882011185e+00 5.10 4.470826519e+00 5.12 4.038798635e+00 5.14 3.605438146e+00 5.16 3.186871238e+00 5.18 2.796385948e+00 5.20 2.444436866e+00 5.22 2.137484805e+00 5.24 1.875931826e+00 5.26 1.656538837e+00 5.28 1.475900909e+00 5.30 1.330770465e+00 5.32 1.218275594e+00 5.34 1.136136470e+00 5.36 1.082869360e+00 5.38 1.051519197e+00 5.40 1.020271504e+00 5.42 9.864005429e-01 5.44 9.489634313e-01 5.46 9.071700827e-01 5.48 8.606238764e-01 5.50 8.095511980e-01 5.52 7.543650810e-01 5.54 6.956044136e-01 5.56 6.339325208e-01 5.58 5.701342467e-01 5.60 5.051086880e-01 5.62 4.398544827e-01 5.64 3.754539112e-01 5.66 3.130441777e-01 5.68 2.537840647e-01 5.70 1.988079708e-01 5.72 1.492842892e-01 5.74 1.066990840e-01 5.76 7.193765395e-02 5.78 4.502590078e-02 5.80 2.530355513e-02 5.82 1.164212548e-02 5.84 2.678405919e-03 5.86 -2.963755187e-03 5.88 -6.488373275e-03 5.90 -8.799004389e-03 5.92 -1.044039386e-02 5.94 -1.161438724e-02 5.96 -1.226758601e-02 5.98 -1.231719351e-02 6.00 -1.179142958e-02