# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom).
# potential = 2013--Smirnova-D-E-Kuksin-A-Y-Starikov-S-V-et-al--U-Mo-Xe
# implementation = 2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr1
# composition = MoXe2
# 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 2024-11-27

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  1.431726303e+04 
0.98  1.341856084e+04 
1.00  1.260171133e+04 
1.02  1.184469470e+04 
1.04  1.113277038e+04 
1.06  1.045637089e+04 
1.08  9.806465084e+03 
1.10  9.177269604e+03 
1.12  8.564573933e+03 
1.14  7.964440803e+03 
1.16  7.371987668e+03 
1.18  6.704990291e+03 
1.20  6.207007306e+03 
1.22  5.768171184e+03 
1.24  5.381084070e+03 
1.26  5.038453547e+03 
1.28  4.733076530e+03 
1.30  4.457726152e+03 
1.32  4.205587455e+03 
1.34  3.972373477e+03 
1.36  3.755224871e+03 
1.38  3.551228966e+03 
1.40  3.357390077e+03 
1.42  3.170855305e+03 
1.44  2.988816984e+03 
1.46  2.809088971e+03 
1.48  2.631148162e+03 
1.50  2.454672603e+03 
1.52  2.279343447e+03 
1.54  2.104908959e+03 
1.56  1.931067855e+03 
1.58  1.757524121e+03 
1.60  1.584162738e+03 
1.62  1.410984388e+03 
1.64  1.237401527e+03 
1.66  1.017030377e+03 
1.68  8.644725450e+02 
1.70  7.276326705e+02 
1.72  6.005141350e+02 
1.74  4.970181434e+02 
1.76  4.092908003e+02 
1.78  3.356899304e+02 
1.80  2.745460898e+02 
1.82  2.241649737e+02 
1.84  1.829318748e+02 
1.86  1.492550305e+02 
1.88  1.219352398e+02 
1.90  1.000321373e+02 
1.92  8.260230879e+01 
1.94  6.874387012e+01 
1.96  5.782929868e+01 
1.98  4.934511529e+01 
2.00  4.277994749e+01 
2.02  3.761896827e+01 
2.04  3.334411595e+01 
2.06  2.963169042e+01 
2.08  2.641286791e+01 
2.10  2.362700460e+01 
2.12  2.119136873e+01 
2.14  1.914018944e+01 
2.16  1.741167959e+01 
2.18  1.593101789e+01 
2.20  1.463746978e+01 
2.22  1.347520465e+01 
2.24  1.241526346e+01 
2.26  1.143707342e+01 
2.28  1.052727697e+01 
2.30  9.677280998e+00 
2.32  8.883964570e+00 
2.34  8.149305707e+00 
2.36  7.478094028e+00 
2.38  6.875154428e+00 
2.40  6.343834570e+00 
2.42  5.869078443e+00 
2.44  5.433486545e+00 
2.46  5.026273410e+00 
2.48  4.643569155e+00 
2.50  4.287947416e+00 
2.52  3.956306100e+00 
2.54  3.646835867e+00 
2.56  3.358475324e+00 
2.58  3.090090631e+00 
2.60  2.841140607e+00 
2.62  2.611790323e+00 
2.64  2.401912094e+00 
2.66  2.211057544e+00 
2.68  2.039084594e+00 
2.70  1.883736218e+00 
2.72  1.742128516e+00 
2.74  1.613350200e+00 
2.76  1.497193946e+00 
2.78  1.394093148e+00 
2.80  1.304842052e+00 
2.82  1.229897228e+00 
2.84  1.168726278e+00 
2.86  1.120315922e+00 
2.88  1.082969025e+00 
2.90  1.054048490e+00 
2.92  1.030304752e+00 
2.94  1.007460446e+00 
2.96  9.810118745e-01 
2.98  9.465871484e-01 
3.00  9.000931146e-01 
3.02  8.384313428e-01 
3.04  7.622486221e-01 
3.06  6.764821809e-01 
3.08  5.865604091e-01 
3.10  4.979203663e-01 
3.12  4.142720878e-01 
3.14  3.394119677e-01 
3.16  2.737134640e-01 
3.18  2.163970939e-01 
3.20  1.667491274e-01 
3.22  1.239906787e-01 
3.24  8.713433171e-02 
3.26  5.471856721e-02 
3.28  2.690093863e-02 
3.30  3.864101093e-03 
3.32 -1.471972580e-02 
3.34 -2.920658035e-02 
3.36 -4.000453729e-02 
3.38 -4.751973163e-02 
3.40 -5.213960876e-02 
3.42 -5.421690695e-02 
3.44 -5.409273126e-02 
3.46 -5.212430542e-02 
3.48 -4.865033069e-02 
3.50 -4.398986650e-02 
3.52 -3.844982826e-02 
3.54 -3.227926183e-02 
3.56 -2.589034612e-02 
3.58 -1.997664427e-02 
3.60 -1.527853987e-02 
3.62 -1.254576067e-02 
3.64 -1.251804488e-02 
3.66 -1.587349416e-02 
3.68 -2.296552380e-02 
3.70 -3.280625154e-02 
3.72 -4.397220962e-02 
3.74 -5.506747770e-02 
3.76 -6.469631108e-02 
3.78 -7.148282904e-02 
3.80 -7.447749091e-02 
3.82 -7.640230986e-02 
3.84 -7.805651734e-02 
3.86 -7.943101613e-02 
3.88 -8.059823329e-02 
3.90 -8.165890281e-02 
3.92 -8.268137109e-02 
3.94 -8.359289915e-02 
3.96 -8.430266218e-02 
3.98 -8.477967467e-02 
4.00 -8.503625415e-02 
4.02 -8.511797280e-02 
4.04 -8.510121365e-02 
4.06 -8.507104670e-02 
4.08 -8.506136913e-02 
4.10 -8.494710410e-02 
4.12 -8.459738993e-02 
4.14 -8.389911406e-02 
4.16 -8.275556984e-02 
4.18 -8.108397906e-02 
4.20 -7.881274622e-02 
4.22 -7.587817575e-02 
4.24 -7.222112180e-02 
4.26 -6.778331951e-02 
4.28 -6.249431014e-02 
4.30 -5.640495212e-02 
4.32 -4.977189315e-02 
4.34 -4.285364311e-02 
4.36 -3.589082113e-02 
4.38 -2.910611616e-02 
4.40 -2.270416615e-02 
4.42 -1.687193172e-02 
4.44 -1.177889525e-02 
4.46 -7.536207220e-03 
4.48 -4.124570119e-03 
4.50 -1.513167836e-03 
4.52  4.384628836e-04 
4.54  1.943822042e-03 
4.56  3.202320781e-03 
4.58  4.402634790e-03 
4.60  5.728947810e-03 
4.62  7.367907345e-03 
4.64  9.498953745e-03 
4.66  1.221691930e-02 
4.68  1.559227631e-02 
4.70  1.969755967e-02 
4.72  2.457250773e-02 
4.74  3.013270389e-02 
4.76  3.625369980e-02 
4.78  4.280104661e-02 
4.80  4.962920151e-02 
4.82  5.658274161e-02 
4.84  6.351314854e-02 
4.86  7.027429053e-02 
4.88  7.671464592e-02 
4.90  8.268252448e-02 
4.92  8.803237054e-02 
4.94  9.263416877e-02 
4.96  9.638460768e-02 
4.98  9.921929735e-02 
5.00  1.011278230e-01 
5.02  1.021885642e-01 
5.04  1.025753351e-01 
5.06  1.024715730e-01 
5.08  1.020399588e-01 
5.10  1.014042847e-01 
5.12  1.006376191e-01 
5.14  9.975733934e-02 
5.16  9.877933394e-02 
5.18  9.769071724e-02 
5.20  9.645670995e-02 
5.22  9.512565824e-02 
5.24  9.375613420e-02 
5.26  9.241062873e-02 
5.28  9.116614769e-02 
5.30  9.012113434e-02 
5.32  8.939802949e-02 
5.34  8.914211659e-02 
5.36  8.950222385e-02 
5.38  9.029623420e-02 
5.40  9.138210144e-02 
5.42  9.273892931e-02 
5.44  9.432217992e-02 
5.46  9.608649817e-02 
5.48  9.798661424e-02 
5.50  9.997806052e-02 
5.52  1.020176483e-01 
5.54  1.040638936e-01 
5.56  1.060770419e-01 
5.58  1.079989821e-01 
5.60  1.097327009e-01 
5.62  1.111776173e-01 
5.64  1.122332793e-01 
5.66  1.127983718e-01 
5.68  1.127691994e-01 
5.70  1.120379615e-01 
5.72  1.104910234e-01 
5.74  1.080068754e-01 
5.76  1.044543177e-01 
5.78  9.970020290e-02 
5.80  9.376773456e-02 
5.82  8.682344280e-02 
5.84  7.904631575e-02 
5.86  7.062668971e-02 
5.88  6.176789281e-02 
5.90  5.268705134e-02 
5.92  4.361460758e-02 
5.94  3.479296720e-02 
5.96  2.647447271e-02 
5.98  1.891911735e-02 
6.00  1.235439332e-02