# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom).
# potential = 2024--Pal-S-Mukhopadhyay-S--Ba-Pd
# implementation = 2024--Pal-S--Ba-Pd--LAMMPS--ipr1
# composition = BaPd2
# 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  nan             
0.94  nan             
0.96  nan             
0.98  nan             
1.00  nan             
1.02  nan             
1.04  nan             
1.06  nan             
1.08  nan             
1.10  nan             
1.12  nan             
1.14  nan             
1.16  nan             
1.18  nan             
1.20  nan             
1.22  nan             
1.24  nan             
1.26  nan             
1.28  nan             
1.30  nan             
1.32  nan             
1.34  nan             
1.36  nan             
1.38  1.473443774e+05 
1.40  1.274824379e+05 
1.42  1.098908980e+05 
1.44  9.411658648e+04 
1.46  7.981293015e+04 
1.48  6.671429491e+04 
1.50  5.463816465e+04 
1.52  4.441700428e+04 
1.54  3.619430499e+04 
1.56  2.955841971e+04 
1.58  2.418704622e+04 
1.60  1.982662986e+04 
1.62  1.627703621e+04 
1.64  1.337986587e+04 
1.66  1.100933598e+04 
1.68  9.065370104e+03 
1.70  7.468179558e+03 
1.72  6.153865311e+03 
1.74  5.071029848e+03 
1.76  4.178156697e+03 
1.78  3.441496640e+03 
1.80  2.833446561e+03 
1.82  2.331384491e+03 
1.84  1.916782351e+03 
1.86  1.574449594e+03 
1.88  1.291892076e+03 
1.90  1.058799579e+03 
1.92  8.666539357e+02 
1.94  7.084099812e+02 
1.96  5.782322640e+02 
1.98  4.712790900e+02 
2.00  3.835253043e+02 
2.02  3.116247468e+02 
2.04  2.527989948e+02 
2.06  2.047490362e+02 
2.08  1.655800481e+02 
2.10  1.337315125e+02 
2.12  1.079167577e+02 
2.14  8.707017015e+01 
2.16  7.030337361e+01 
2.18  5.687361430e+01 
2.20  4.616101842e+01 
2.22  3.765151395e+01 
2.24  3.092324631e+01 
2.26  2.563319616e+01 
2.28  2.150252362e+01 
2.30  1.829989730e+01 
2.32  1.583103099e+01 
2.34  1.393415025e+01 
2.36  1.247512305e+01 
2.38  1.134495821e+01 
2.40  1.045878971e+01 
2.42  9.754013281e+00 
2.44  9.186919235e+00 
2.46  8.727257844e+00 
2.48  8.352367901e+00 
2.50  8.044116151e+00 
2.52  7.787378578e+00 
2.54  7.568986664e+00 
2.56  7.376925310e+00 
2.58  7.199990888e+00 
2.60  7.028014809e+00 
2.62  6.852959479e+00 
2.64  6.670535206e+00 
2.66  6.481352933e+00 
2.68  6.290872226e+00 
2.70  6.108028734e+00 
2.72  5.943226505e+00 
2.74  5.805889035e+00 
2.76  5.702416314e+00 
2.78  5.634688281e+00 
2.80  5.600062723e+00 
2.82  5.592840740e+00 
2.84  5.605887476e+00 
2.86  5.631838255e+00 
2.88  5.663782807e+00 
2.90  5.695629419e+00 
2.92  5.722252494e+00 
2.94  5.739567634e+00 
2.96  5.744564617e+00 
2.98  5.734849648e+00 
3.00  5.708984197e+00 
3.02  5.666940416e+00 
3.04  5.610324043e+00 
3.06  5.542303392e+00 
3.08  5.467211595e+00 
3.10  5.389704856e+00 
3.12  5.313804494e+00 
3.14  5.242318734e+00 
3.16  5.176644612e+00 
3.18  5.116985682e+00 
3.20  5.062884176e+00 
3.22  5.013851227e+00 
3.24  4.969861029e+00 
3.26  4.931547251e+00 
3.28  4.900063508e+00 
3.30  4.876696515e+00 
3.32  4.862406126e+00 
3.34  4.857479580e+00 
3.36  4.861325310e+00 
3.38  4.872192090e+00 
3.40  4.887328633e+00 
3.42  4.903438860e+00 
3.44  4.917139256e+00 
3.46  4.925351266e+00 
3.48  4.925606422e+00 
3.50  4.916267686e+00 
3.52  4.896679863e+00 
3.54  4.867259577e+00 
3.56  4.829472251e+00 
3.58  4.785485619e+00 
3.60  4.737894664e+00 
3.62  4.689572550e+00 
3.64  4.643484602e+00 
3.66  4.602473987e+00 
3.68  4.569039420e+00 
3.70  4.545129459e+00 
3.72  4.531981803e+00 
3.74  4.530035614e+00 
3.76  4.538935677e+00 
3.78  4.557629803e+00 
3.80  4.584541237e+00 
3.82  4.617784166e+00 
3.84  4.655387303e+00 
3.86  4.695497064e+00 
3.88  4.736543058e+00 
3.90  4.777336512e+00 
3.92  4.817053020e+00 
3.94  4.855230803e+00 
3.96  4.891778299e+00 
3.98  4.926956311e+00 
4.00  4.961303314e+00 
4.02  4.995420775e+00 
4.04  5.029840455e+00 
4.06  5.064972720e+00 
4.08  5.101071051e+00 
4.10  5.138216226e+00 
4.12  5.176321321e+00 
4.14  5.215154221e+00 
4.16  5.254371408e+00 
4.18  5.293555999e+00 
4.20  5.332254014e+00 
4.22  5.370004952e+00 
4.24  5.406364954e+00 
4.26  5.440922636e+00 
4.28  5.473308800e+00 
4.30  5.503201735e+00 
4.32  5.530329846e+00 
4.34  5.554472910e+00 
4.36  5.575450295e+00 
4.38  5.593084486e+00 
4.40  5.607191522e+00 
4.42  5.617584535e+00 
4.44  5.624078523e+00 
4.46  5.626496242e+00 
4.48  5.624675111e+00 
4.50  5.618474896e+00 
4.52  5.607785824e+00 
4.54  5.592536684e+00 
4.56  5.572702509e+00 
4.58  5.548311544e+00 
4.60  5.519451537e+00 
4.62  5.486275680e+00 
4.64  5.449008888e+00 
4.66  5.407955077e+00 
4.68  5.363505774e+00 
4.70  5.316149509e+00 
4.72  5.266480271e+00 
4.74  5.215202069e+00 
4.76  5.163125867e+00 
4.78  5.111155275e+00 
4.80  5.060258554e+00 
4.82  5.011426834e+00 
4.84  4.965621275e+00 
4.86  4.923714751e+00 
4.88  4.886435472e+00 
4.90  4.854320325e+00 
4.92  4.827684373e+00 
4.94  4.806610204e+00 
4.96  4.790957509e+00 
4.98  4.780390123e+00 
5.00  4.774415610e+00 
5.02  4.772430655e+00 
5.04  4.773759214e+00 
5.06  4.777687844e+00 
5.08  4.783502797e+00 
5.10  4.790520258e+00 
5.12  4.798108882e+00 
5.14  4.805705457e+00 
5.16  4.812824964e+00 
5.18  4.819066520e+00 
5.20  4.824116590e+00 
5.22  4.827750683e+00 
5.24  4.829831730e+00 
5.26  4.830272362e+00 
5.28  4.828988942e+00 
5.30  4.825897680e+00 
5.32  4.820916801e+00 
5.34  4.813969324e+00 
5.36  4.804986512e+00 
5.38  4.793912028e+00 
5.40  4.780706832e+00 
5.42  4.765354744e+00 
5.44  4.747868551e+00 
5.46  4.728296428e+00 
5.48  4.706728294e+00 
5.50  4.683301624e+00 
5.52  4.658206082e+00 
5.54  4.631686267e+00 
5.56  4.604041825e+00 
5.58  4.575624251e+00 
5.60  4.546829905e+00 
5.62  4.518089064e+00 
5.64  4.489851299e+00 
5.66  4.462567921e+00 
5.68  4.436672770e+00 
5.70  4.412562782e+00 
5.72  4.390580108e+00 
5.74  4.370997693e+00 
5.76  4.354009222e+00 
5.78  4.339724331e+00 
5.80  4.328169187e+00 
5.82  4.319291983e+00 
5.84  4.312972400e+00 
5.86  4.309033815e+00 
5.88  4.307256955e+00 
5.90  4.307393808e+00 
5.92  4.309180802e+00 
5.94  4.312350576e+00 
5.96  4.316641938e+00 
5.98  4.321807879e+00 
6.00  4.327621703e+00