# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom).
# potential = 2025--Mukhopadhyay-S-Dinda-S-K-Singh-S-K-et-al--Ba-Pt
# implementation = 2025--Mukhopadhyay-S--Ba-Pt--LAMMPS--ipr1
# composition = BaPt2
# 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 2025-12-17

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  nan             
0.98  nan             
1.00  nan             
1.02  nan             
1.04  6.519928338e+02 
1.06  6.054480266e+02 
1.08  5.626267636e+02 
1.10  5.230516287e+02 
1.12  4.862507749e+02 
1.14  4.519087202e+02 
1.16  4.199691874e+02 
1.18  3.904957219e+02 
1.20  3.634292993e+02 
1.22  3.385203813e+02 
1.24  3.154273121e+02 
1.26  2.938839361e+02 
1.28  2.737600009e+02 
1.30  2.549805482e+02 
1.32  2.374688943e+02 
1.34  2.211353038e+02 
1.36  2.058825874e+02 
1.38  1.916408647e+02 
1.40  1.783841056e+02 
1.42  1.661049501e+02 
1.44  1.547699208e+02 
1.46  1.442954718e+02 
1.48  1.345653327e+02 
1.50  1.254606108e+02 
1.52  1.168887996e+02 
1.54  1.087885821e+02 
1.56  1.011201987e+02 
1.58  9.385943891e+01 
1.60  8.700024192e+01 
1.62  8.055827056e+01 
1.64  7.455500806e+01 
1.66  6.899723432e+01 
1.68  6.386732644e+01 
1.70  5.912388365e+01 
1.72  5.471871551e+01 
1.74  5.061835282e+01 
1.76  4.680807922e+01 
1.78  4.328206051e+01 
1.80  4.003424281e+01 
1.82  3.705144499e+01 
1.84  3.430642875e+01 
1.86  3.175445949e+01 
1.88  2.934100360e+01 
1.90  2.701797374e+01 
1.92  2.475804033e+01 
1.94  2.255847790e+01 
1.96  2.043516321e+01 
1.98  1.841116110e+01 
2.00  1.650717207e+01 
2.02  1.473741510e+01 
2.04  1.310857914e+01 
2.06  1.162049817e+01 
2.08  1.026707423e+01 
2.10  9.037524722e+00 
2.12  7.916732785e+00 
2.14  6.886839203e+00 
2.16  5.930375574e+00 
2.18  5.033843301e+00 
2.20  4.189700949e+00 
2.22  3.395236174e+00 
2.24  2.649704640e+00 
2.26  1.951496107e+00 
2.28  1.296853843e+00 
2.30  6.806802245e-01 
2.32  9.865496832e-02 
2.34 -4.509338954e-01 
2.36 -9.666880945e-01 
2.38 -1.444467864e+00 
2.40 -1.879457915e+00 
2.42 -2.268675779e+00 
2.44 -2.612656535e+00 
2.46 -2.916003881e+00 
2.48 -3.186621192e+00 
2.50 -3.433243237e+00 
2.52 -3.660650148e+00 
2.54 -3.864033886e+00 
2.56 -4.022985313e+00 
2.58 -4.094941055e+00 
2.60 -4.007872769e+00 
2.62 -3.651309111e+00 
2.64 -2.864229723e+00 
2.66 -1.418044078e+00 
2.68  1.007366995e+00 
2.70  4.856835155e+00 
2.72  1.074555262e+01 
2.74  1.952075183e+01 
2.76  3.234478720e+01 
2.78  5.080533380e+01 
2.80  7.706160912e+01 
2.82  1.140385253e+02 
2.84  1.656833334e+02 
2.86  2.373037097e+02 
2.88  3.360129603e+02 
2.90  4.713154815e+02 
2.92  6.558756133e+02 
2.94  9.065259919e+02 
2.96  1.245588274e+03 
2.98  1.702600794e+03 
3.00  2.316575743e+03 
3.02  3.138944622e+03 
3.04  4.237397270e+03 
3.06  5.700879579e+03 
3.08  7.646091523e+03 
3.10  1.022592407e+04 
3.12  1.364039763e+04 
3.14  1.815082155e+04 
3.16  2.409809231e+04 
3.18  3.192629919e+04 
3.20  4.221312513e+04 
3.22  5.570893747e+04 
3.24  7.338699080e+04 
3.26  9.650784662e+04 
3.28  1.267020156e+05 
3.30  1.660760017e+05 
3.32  2.173484608e+05 
3.34  2.840251637e+05 
3.36  3.706239786e+05 
3.38  4.829642634e+05 
3.40  6.285390763e+05 
3.42  8.169937242e+05 
3.44  1.060740560e+06 
3.46  1.375748311e+06 
3.48  1.782554662e+06 
3.50  2.307564625e+06 
3.52  2.984714204e+06 
3.54  3.857601237e+06 
3.56  4.982213655e+06 
3.58  6.430420019e+06 
3.60  8.294434400e+06 
3.62  1.069252393e+07 
3.64  1.377629811e+07 
3.66  1.774001964e+07 
3.68  2.283248445e+07 
3.70  2.937220813e+07 
3.72  3.776679669e+07 
3.74  4.853766593e+07 
3.76  6.235152086e+07 
3.78  8.006052120e+07 
3.80  1.027534780e+08 
3.82  1.318211506e+08 
3.84  1.690394272e+08 
3.86  2.166755915e+08 
3.88  2.776235970e+08 
3.90  3.555771565e+08 
3.92  4.552501311e+08 
3.94  5.826581109e+08 
3.96  7.454774105e+08 
3.98  9.535033918e+08 
4.00  1.219237433e+09 
4.02  1.558627372e+09 
4.04  1.992028706e+09 
4.06  2.545410107e+09 
4.08  3.251903225e+09 
4.10  4.153782523e+09 
4.12  5.304981857e+09 
4.14  6.774304777e+09 
4.16  8.649511091e+09 
4.18  1.104255035e+10 
4.20  1.409626921e+10 
4.22  1.799283610e+10 
4.24  2.296445362e+10 
4.26  2.930776993e+10 
4.28  3.740027021e+10 
4.30  4.772456489e+10 
4.32  6.089542952e+10 
4.34  7.769611050e+10 
4.36  9.912798914e+10 
4.38  1.264673530e+11 
4.40  1.613415191e+11 
4.42  2.058262711e+11 
4.44  2.625700553e+11 
4.46  3.349520807e+11 
4.48  4.272834271e+11 
4.50  5.450630947e+11 
4.52  6.953053829e+11 
4.54  8.869621562e+11 
4.56  1.131474681e+12 
4.58  1.443502047e+12 
4.60  1.841706706e+12 
4.62  2.349574242e+12 
4.64  2.997605668e+12 
4.66  3.825519789e+12 
4.68  4.881299286e+12 
4.70  6.228539589e+12 
4.72  7.951922223e+12 
4.74  1.014657684e+13 
4.76  1.295827171e+13 
4.78  1.653840022e+13 
4.80  2.112741949e+13 
4.82  2.697041695e+13 
4.84  3.447604784e+13 
4.86  4.400190260e+13 
4.88  5.631686017e+13 
4.90  7.182796662e+13 
4.92  9.204902350e+13 
4.94  1.176699755e+14 
4.96  1.503072360e+14 
4.98  1.932472959e+14 
5.00  2.463597806e+14 
5.02  3.158183785e+14 
5.04  4.082793678e+14 
5.06  5.202131668e+14 
5.08  6.643036248e+14 
5.10  8.728147214e+14 
5.12  1.125384286e+15 
5.14  1.400979812e+15 
5.16  1.864617453e+15 
5.18  2.568086560e+15 
5.20  3.324010522e+15 
5.22  3.980933707e+15 
5.24  5.593674156e+15 
5.26  9.949714308e+15 
5.28  1.458988953e+16 
5.30  1.735921985e+16 
5.32  1.632216205e+16 
5.34  3.324152037e+16 
5.36  1.978948188e+17 
5.38  4.254242138e+17 
5.40  6.105485146e+17 
5.42  6.703210547e+17 
5.44  5.408483752e+17 
5.46  1.731474860e+17 
5.48 -6.544490518e+17 
5.50 -1.974701527e+18 
5.52 -3.368997491e+18 
5.54 -4.498064196e+18 
5.56 -5.095124623e+18 
5.58 -4.954636935e+18 
5.60 -3.922569000e+18 
5.62 -1.887979187e+18 
5.64  1.225220564e+18 
5.66  5.587476041e+18 
5.68  1.095652323e+19 
5.70  1.690346929e+19 
5.72  2.307568573e+19 
5.74  2.918585018e+19 
5.76  3.500244606e+19 
5.78  4.034154312e+19 
5.80  4.505970378e+19 
5.82  4.904787858e+19 
5.84  5.222617070e+19 
5.86  5.453936413e+19 
5.88  5.595312197e+19 
5.90  5.645077257e+19 
5.92  5.610393312e+19 
5.94  5.509954539e+19 
5.96  5.356622096e+19 
5.98  5.161516979e+19 
6.00  4.934265069e+19