# 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 = As2Ga
# 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  3.475294152e+02 
0.94  3.207676706e+02 
0.96  2.963343223e+02 
0.98  2.740289888e+02 
1.00  2.536539485e+02 
1.02  2.350083039e+02 
1.04  2.179267409e+02 
1.06  2.022715380e+02 
1.08  1.879161678e+02 
1.10  1.747210517e+02 
1.12  1.625559684e+02 
1.14  1.513044963e+02 
1.16  1.408533367e+02 
1.18  1.310933973e+02 
1.20  1.219554413e+02 
1.22  1.133824863e+02 
1.24  1.053394815e+02 
1.26  9.780135333e+01 
1.28  9.074475599e+01 
1.30  8.414952216e+01 
1.32  7.798016145e+01 
1.34  7.219119019e+01 
1.36  6.673751022e+01 
1.38  6.157860150e+01 
1.40  5.668946503e+01 
1.42  5.206381956e+01 
1.44  4.768782966e+01 
1.46  4.355371647e+01 
1.48  3.965691163e+01 
1.50  3.598449140e+01 
1.52  3.252669570e+01 
1.54  2.927890533e+01 
1.56  2.623233227e+01 
1.58  2.337659828e+01 
1.60  2.070618569e+01 
1.62  1.821561232e+01 
1.64  1.589793987e+01 
1.66  1.374773652e+01 
1.68  1.176185752e+01 
1.70  9.932696241e+00 
1.72  8.250963423e+00 
1.74  6.706538561e+00 
1.76  5.293343028e+00 
1.78  4.004993557e+00 
1.80  2.834042871e+00 
1.82  1.772383944e+00 
1.84  8.118559014e-01 
1.86 -5.259379821e-02 
1.88 -8.257219934e-01 
1.90 -1.513625286e+00 
1.92 -2.122291551e+00 
1.94 -2.657554759e+00 
1.96 -3.124081363e+00 
1.98 -3.526151321e+00 
2.00 -3.869280611e+00 
2.02 -4.159942659e+00 
2.04 -4.402196784e+00 
2.06 -4.600560264e+00 
2.08 -4.759061367e+00 
2.10 -4.881462140e+00 
2.12 -4.971515469e+00 
2.14 -5.030982717e+00 
2.16 -5.060705645e+00 
2.18 -5.064119698e+00 
2.20 -5.046329578e+00 
2.22 -5.012889751e+00 
2.24 -4.968799784e+00 
2.26 -4.916652973e+00 
2.28 -4.858215497e+00 
2.30 -4.795237127e+00 
2.32 -4.729083981e+00 
2.34 -4.660030782e+00 
2.36 -4.587190511e+00 
2.38 -4.510897640e+00 
2.40 -4.431335468e+00 
2.42 -4.348401870e+00 
2.44 -4.262451973e+00 
2.46 -4.174136151e+00 
2.48 -4.084142284e+00 
2.50 -3.993220076e+00 
2.52 -3.902237499e+00 
2.54 -3.812075860e+00 
2.56 -3.723616469e+00 
2.58 -3.637740633e+00 
2.60 -3.555249522e+00 
2.62 -3.491090560e+00 
2.64 -3.515721372e+00 
2.66 -3.525572943e+00 
2.68 -3.530574099e+00 
2.70 -3.531671823e+00 
2.72 -3.527191724e+00 
2.74 -3.516582311e+00 
2.76 -3.500756141e+00 
2.78 -3.487789173e+00 
2.80 -3.471495215e+00 
2.82 -3.450862290e+00 
2.84 -3.426033419e+00 
2.86 -3.396961059e+00 
2.88 -3.364321187e+00 
2.90 -3.329433311e+00 
2.92 -3.293503756e+00 
2.94 -3.257472287e+00 
2.96 -3.219317005e+00 
2.98 -3.175360819e+00 
3.00 -3.122671952e+00 
3.02 -3.058893840e+00 
3.04 -2.984821610e+00 
3.06 -2.904731542e+00 
3.08 -2.822613353e+00 
3.10 -2.741836212e+00 
3.12 -2.665181123e+00 
3.14 -2.594826133e+00 
3.16 -2.532237047e+00 
3.18 -2.478178399e+00 
3.20 -2.432472161e+00 
3.22 -2.394556168e+00 
3.24 -2.363709798e+00 
3.26 -2.339128721e+00 
3.28 -2.319973960e+00 
3.30 -2.305398230e+00 
3.32 -2.294593996e+00 
3.34 -2.286807272e+00 
3.36 -2.281259161e+00 
3.38 -2.277175562e+00 
3.40 -2.273880077e+00 
3.42 -2.270781092e+00 
3.44 -2.267471778e+00 
3.46 -2.263845057e+00 
3.48 -2.259849904e+00 
3.50 -2.255466612e+00 
3.52 -2.250742064e+00 
3.54 -2.245651802e+00 
3.56 -2.239543737e+00 
3.58 -2.231650819e+00 
3.60 -2.221439239e+00 
3.62 -2.208584959e+00 
3.64 -2.192949296e+00 
3.66 -2.174549150e+00 
3.68 -2.153433096e+00 
3.70 -2.129707669e+00 
3.72 -2.103685734e+00 
3.74 -2.075781215e+00 
3.76 -2.046455554e+00 
3.78 -2.016205922e+00 
3.80 -1.985532011e+00 
3.82 -1.954913576e+00 
3.84 -1.924796221e+00 
3.86 -1.895580105e+00 
3.88 -1.867611242e+00 
3.90 -1.841175049e+00 
3.92 -1.816474805e+00 
3.94 -1.793579469e+00 
3.96 -1.772460982e+00 
3.98 -1.753071983e+00 
4.00 -1.735661518e+00 
4.02 -1.719675766e+00 
4.04 -1.704118465e+00 
4.06 -1.688302160e+00 
4.08 -1.671983635e+00 
4.10 -1.655102837e+00 
4.12 -1.637336055e+00 
4.14 -1.617875831e+00 
4.16 -1.596084072e+00 
4.18 -1.571544177e+00 
4.20 -1.543899501e+00 
4.22 -1.512868948e+00 
4.24 -1.478260917e+00 
4.26 -1.439985813e+00 
4.28 -1.398066739e+00 
4.30 -1.352648035e+00 
4.32 -1.304001322e+00 
4.34 -1.252541603e+00 
4.36 -1.198854714e+00 
4.38 -1.143651157e+00 
4.40 -1.087749648e+00 
4.42 -1.032068508e+00 
4.44 -9.776137702e-01 
4.46 -9.254639281e-01 
4.48 -8.767092949e-01 
4.50 -8.318447081e-01 
4.52 -7.908254277e-01 
4.54 -7.534873608e-01 
4.56 -7.195690778e-01 
4.58 -6.887230533e-01 
4.60 -6.605263354e-01 
4.62 -6.344903107e-01 
4.64 -6.100692942e-01 
4.66 -5.866677147e-01 
4.68 -5.636457141e-01 
4.70 -5.403230060e-01 
4.72 -5.159808665e-01 
4.74 -4.898621539e-01 
4.76 -4.612642869e-01 
4.78 -4.297787291e-01 
4.80 -3.950440947e-01 
4.82 -3.566763094e-01 
4.84 -3.142798846e-01 
4.86 -2.678356200e-01 
4.88 -2.178107845e-01 
4.90 -1.660485888e-01 
4.92 -1.196744925e-01 
4.94 -8.747221732e-02 
4.96 -7.800010628e-02 
4.98 -9.861733870e-02 
5.00 -1.545539852e-01 
5.02 -2.481070841e-01 
5.04 -3.780402706e-01 
5.06 -5.392557260e-01 
5.08 -7.227943453e-01 
5.10 -9.162030315e-01 
5.12 -1.104286932e+00 
5.14 -1.270239220e+00 
5.16 -1.397111814e+00 
5.18 -1.470441558e+00 
5.20 -1.483228471e+00 
5.22 -1.453960080e+00 
5.24 -1.394244871e+00 
5.26 -1.308710807e+00 
5.28 -1.202698433e+00 
5.30 -1.081893040e+00 
5.32 -9.519937103e-01 
5.34 -8.184274861e-01 
5.36 -6.861195594e-01 
5.38 -5.593181928e-01 
5.40 -4.414777128e-01 
5.42 -3.351964520e-01 
5.44 -2.422055257e-01 
5.46 -1.634024439e-01 
5.48 -9.892220824e-02 
5.50 -4.823758707e-02 
5.52 -1.027969832e-02 
5.54  1.643013459e-02 
5.56  3.364606547e-02 
5.58  4.326913459e-02 
5.60  4.720434881e-02 
5.62  4.710308468e-02 
5.64  4.427162128e-02 
5.66  3.972499306e-02 
5.68  3.423802842e-02 
5.70  2.838909010e-02 
5.72  2.259730943e-02 
5.74  1.715404984e-02 
5.76  1.224928035e-02 
5.78  7.993486757e-03 
5.80  4.435697741e-03 
5.82  1.578154088e-03 
5.84 -6.118973931e-04 
5.86 -2.192848558e-03 
5.88 -3.241419273e-03 
5.90 -3.847038303e-03 
5.92 -4.107601650e-03 
5.94 -4.126308728e-03 
5.96 -4.008869292e-03 
5.98 -3.864362098e-03 
6.00 -3.784102257e-03