# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom).
# potential = 2021--Oliveira-D-S-Cotta-M-A--Ga-As-Au
# implementation = 2021--Oliveira-D-S--Ga-As-Au--LAMMPS--ipr1
# composition = AsGa2
# 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 2025-07-01

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  3.850616916e+02 
0.94  3.552560253e+02 
0.96  3.279664660e+02 
0.98  3.030026759e+02 
1.00  2.801783457e+02 
1.02  2.592907199e+02 
1.04  2.401733212e+02 
1.06  2.226671949e+02 
1.08  2.066245934e+02 
1.10  1.918921634e+02 
1.12  1.783124875e+02 
1.14  1.657464132e+02 
1.16  1.540696287e+02 
1.18  1.431664347e+02 
1.20  1.329683902e+02 
1.22  1.234224288e+02 
1.24  1.144900825e+02 
1.26  1.061411372e+02 
1.28  9.834434435e+01 
1.30  9.106974324e+01 
1.32  8.427430280e+01 
1.34  7.790750144e+01 
1.36  7.191872981e+01 
1.38  6.626472969e+01 
1.40  6.092136940e+01 
1.42  5.588329593e+01 
1.44  5.113653751e+01 
1.46  4.667101799e+01 
1.48  4.247994618e+01 
1.50  3.855113434e+01 
1.52  3.487252145e+01 
1.54  3.143426697e+01 
1.56  2.822383724e+01 
1.58  2.522793858e+01 
1.60  2.243703907e+01 
1.62  1.984080893e+01 
1.64  1.742905198e+01 
1.66  1.519441120e+01 
1.68  1.313144423e+01 
1.70  1.123109336e+01 
1.72  9.483900887e+00 
1.74  7.880026880e+00 
1.76  6.413326743e+00 
1.78  5.077403214e+00 
1.80  3.864924430e+00 
1.82  2.767898778e+00 
1.84  1.778152511e+00 
1.86  8.896356486e-01 
1.88  9.618216358e-02 
1.90 -6.097334616e-01 
1.92 -1.235639754e+00 
1.94 -1.788688014e+00 
1.96 -2.273541411e+00 
1.98 -2.694012640e+00 
2.00 -3.054762306e+00 
2.02 -3.361368217e+00 
2.04 -3.618441443e+00 
2.06 -3.831328176e+00 
2.08 -4.004879457e+00 
2.10 -4.143672052e+00 
2.12 -4.252273023e+00 
2.14 -4.333342680e+00 
2.16 -4.388685261e+00 
2.18 -4.422283091e+00 
2.20 -4.438576837e+00 
2.22 -4.442132193e+00 
2.24 -4.436960907e+00 
2.26 -4.424739505e+00 
2.28 -4.406436216e+00 
2.30 -4.383038779e+00 
2.32 -4.355398864e+00 
2.34 -4.323523525e+00 
2.36 -4.286554414e+00 
2.38 -4.244828986e+00 
2.40 -4.198518429e+00 
2.42 -4.147497188e+00 
2.44 -4.092058525e+00 
2.46 -4.032708020e+00 
2.48 -3.969978018e+00 
2.50 -3.904462689e+00 
2.52 -3.836874470e+00 
2.54 -3.767939135e+00 
2.56 -3.698382458e+00 
2.58 -3.628930212e+00 
2.60 -3.560291172e+00 
2.62 -3.492709864e+00 
2.64 -3.426470982e+00 
2.66 -3.362020392e+00 
2.68 -3.312387602e+00 
2.70 -3.267701759e+00 
2.72 -3.254404896e+00 
2.74 -3.246569062e+00 
2.76 -3.234193444e+00 
2.78 -3.219491981e+00 
2.80 -3.202964441e+00 
2.82 -3.184427401e+00 
2.84 -3.163801490e+00 
2.86 -3.141106603e+00 
2.88 -3.116577429e+00 
2.90 -3.090426122e+00 
2.92 -3.062791864e+00 
2.94 -3.033789813e+00 
2.96 -3.003492782e+00 
2.98 -2.971994775e+00 
3.00 -2.939420286e+00 
3.02 -2.905885419e+00 
3.04 -2.871783516e+00 
3.06 -2.837878097e+00 
3.08 -2.804855954e+00 
3.10 -2.773209921e+00 
3.12 -2.742682788e+00 
3.14 -2.712523006e+00 
3.16 -2.682038749e+00 
3.18 -2.651011770e+00 
3.20 -2.619350555e+00 
3.22 -2.587113972e+00 
3.24 -2.554820784e+00 
3.26 -2.522983704e+00 
3.28 -2.491905882e+00 
3.30 -2.461726360e+00 
3.32 -2.432450352e+00 
3.34 -2.403868297e+00 
3.36 -2.375634606e+00 
3.38 -2.347399230e+00 
3.40 -2.318805555e+00 
3.42 -2.289481885e+00 
3.44 -2.259166357e+00 
3.46 -2.227885677e+00 
3.48 -2.195723085e+00 
3.50 -2.162806867e+00 
3.52 -2.129385338e+00 
3.54 -2.095738401e+00 
3.56 -2.062018433e+00 
3.58 -2.027662118e+00 
3.60 -1.992030122e+00 
3.62 -1.954706577e+00 
3.64 -1.915473032e+00 
3.66 -1.874279243e+00 
3.68 -1.831198790e+00 
3.70 -1.786178638e+00 
3.72 -1.739504327e+00 
3.74 -1.691629763e+00 
3.76 -1.643047897e+00 
3.78 -1.594251669e+00 
3.80 -1.545722527e+00 
3.82 -1.497918905e+00 
3.84 -1.451264349e+00 
3.86 -1.406138725e+00 
3.88 -1.362872058e+00 
3.90 -1.321740652e+00 
3.92 -1.282953696e+00 
3.94 -1.246621816e+00 
3.96 -1.212787315e+00 
3.98 -1.181331202e+00 
4.00 -1.151724332e+00 
4.02 -1.123405328e+00 
4.04 -1.095876622e+00 
4.06 -1.068694417e+00 
4.08 -1.041459830e+00 
4.10 -1.013811003e+00 
4.12 -9.854455713e-01 
4.14 -9.563136992e-01 
4.16 -9.265031458e-01 
4.18 -8.961329651e-01 
4.20 -8.653459037e-01 
4.22 -8.344288094e-01 
4.24 -8.045416589e-01 
4.26 -7.766446506e-01 
4.28 -7.510371664e-01 
4.30 -7.275319272e-01 
4.32 -7.056181496e-01 
4.34 -6.846036523e-01 
4.36 -6.637026293e-01 
4.38 -6.421459824e-01 
4.40 -6.193370304e-01 
4.42 -5.950005277e-01 
4.44 -5.693036435e-01 
4.46 -5.429262887e-01 
4.48 -5.170535946e-01 
4.50 -4.931663425e-01 
4.52 -4.724767994e-01 
4.54 -4.555182294e-01 
4.56 -4.419603588e-01 
4.58 -4.305918745e-01 
4.60 -4.196339709e-01 
4.62 -4.081769434e-01 
4.64 -3.957903056e-01 
4.66 -3.820433263e-01 
4.68 -3.665045323e-01 
4.70 -3.487398849e-01 
4.72 -3.283101091e-01 
4.74 -3.047671950e-01 
4.76 -2.777577824e-01 
4.78 -2.472975194e-01 
4.80 -2.134966615e-01 
4.82 -1.764799833e-01 
4.84 -1.414458105e-01 
4.86 -1.304792550e-01 
4.88 -1.672378523e-01 
4.90 -2.718840746e-01 
4.92 -4.600386925e-01 
4.94 -7.419248469e-01 
4.96 -1.121730616e+00 
4.98 -1.597221369e+00 
5.00 -2.159627118e+00 
5.02 -2.793823080e+00 
5.04 -3.478813614e+00 
5.06 -4.188520789e+00 
5.08 -4.892868887e+00 
5.10 -5.559145278e+00 
5.12 -6.153606235e+00 
5.14 -6.643283467e+00 
5.16 -6.997933830e+00 
5.18 -7.195999829e+00 
5.20 -7.236277890e+00 
5.22 -7.127968054e+00 
5.24 -6.886122980e+00 
5.26 -6.530132974e+00 
5.28 -6.082253823e+00 
5.30 -5.566133844e+00 
5.32 -5.005485741e+00 
5.34 -4.422948746e+00 
5.36 -3.839161479e+00 
5.38 -3.272065616e+00 
5.40 -2.736436490e+00 
5.42 -2.243633671e+00 
5.44 -1.801556309e+00 
5.46 -1.414777631e+00 
5.48 -1.084829538e+00 
5.50 -8.106040866e-01 
5.52 -5.888363590e-01 
5.54 -4.146325646e-01 
5.56 -2.820081246e-01 
5.58 -1.844029427e-01 
5.60 -1.149941469e-01 
5.62 -6.710230768e-02 
5.64 -3.524355364e-02 
5.66 -1.509801781e-02 
5.68 -3.304471640e-03 
5.70  2.715675895e-03 
5.72  4.908187991e-03 
5.74  4.712563148e-03 
5.76  3.168075794e-03 
5.78  1.001805876e-03 
5.80 -1.299035305e-03 
5.82 -3.428371735e-03 
5.84 -5.214198305e-03 
5.86 -6.581441371e-03 
5.88 -7.523171896e-03 
5.90 -8.078759449e-03 
5.92 -8.317442926e-03 
5.94 -8.326962977e-03 
5.96 -8.207498763e-03 
5.98 -8.062932599e-03 
6.00 -7.982683558e-03