# 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 = Ba2Pd
# 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  6.111951075e+05 
1.40  5.685898630e+05 
1.42  5.283437252e+05 
1.44  4.902878784e+05 
1.46  4.542674630e+05 
1.48  4.201456220e+05 
1.50  3.878005845e+05 
1.52  3.571197685e+05 
1.54  3.279981227e+05 
1.56  3.003393488e+05 
1.58  2.740557361e+05 
1.60  2.490648810e+05 
1.62  2.252866583e+05 
1.64  2.026429151e+05 
1.66  1.810590427e+05 
1.68  1.604668137e+05 
1.70  1.408062590e+05 
1.72  1.220253769e+05 
1.74  1.050750311e+05 
1.76  9.062957510e+04 
1.78  7.818758494e+04 
1.80  6.735299206e+04 
1.82  5.781327569e+04 
1.84  4.932234986e+04 
1.86  4.168652970e+04 
1.88  3.475288165e+04 
1.90  2.861275870e+04 
1.92  2.354427424e+04 
1.94  1.936860769e+04 
1.96  1.592738180e+04 
1.98  1.309098679e+04 
2.00  1.075313909e+04 
2.02  8.826570997e+03 
2.04  7.239546861e+03 
2.06  5.933019631e+03 
2.08  4.858271219e+03 
2.10  3.974966290e+03 
2.12  3.249623058e+03 
2.14  2.654441112e+03 
2.16  2.166390147e+03 
2.18  1.766463900e+03 
2.20  1.439021807e+03 
2.22  1.171200589e+03 
2.24  9.524068867e+02 
2.26  7.738973146e+02 
2.28  6.284421620e+02 
2.30  5.100578042e+02 
2.32  4.138025313e+02 
2.34  3.356117776e+02 
2.36  2.721520675e+02 
2.38  2.206959415e+02 
2.40  1.790167148e+02 
2.42  1.452992193e+02 
2.44  1.180635272e+02 
2.46  9.609975656e+01 
2.48  7.841540340e+01 
2.50  6.419596591e+01 
2.52  5.277434046e+01 
2.54  4.360557046e+01 
2.56  3.624543591e+01 
2.58  3.033262802e+01 
2.60  2.557440167e+01 
2.62  2.173584073e+01 
2.64  1.863161842e+01 
2.66  1.611815917e+01 
2.68  1.408604295e+01 
2.70  1.245213057e+01 
2.72  1.115202430e+01 
2.74  1.013341726e+01 
2.76  9.351296841e+00 
2.78  8.764634601e+00 
2.80  8.335304984e+00 
2.82  8.028889184e+00 
2.84  7.815545124e+00 
2.86  7.670318015e+00 
2.88  7.572900094e+00 
2.90  7.507181981e+00 
2.92  7.460455565e+00 
2.94  7.422395924e+00 
2.96  7.384738896e+00 
2.98  7.340710828e+00 
3.00  7.285284422e+00 
3.02  7.215551800e+00 
3.04  7.130862485e+00 
3.06  7.032673088e+00 
3.08  6.924079929e+00 
3.10  6.808852544e+00 
3.12  6.690362003e+00 
3.14  6.571003699e+00 
3.16  6.452033187e+00 
3.18  6.333829466e+00 
3.20  6.216466761e+00 
3.22  6.100353792e+00 
3.24  5.986680068e+00 
3.26  5.877490150e+00 
3.28  5.775351618e+00 
3.30  5.682737776e+00 
3.32  5.601354452e+00 
3.34  5.531656537e+00 
3.36  5.472617276e+00 
3.38  5.421539067e+00 
3.40  5.374394759e+00 
3.42  5.326512547e+00 
3.44  5.273271112e+00 
3.46  5.210710191e+00 
3.48  5.136017157e+00 
3.50  5.047880320e+00 
3.52  4.946707562e+00 
3.54  4.834704318e+00 
3.56  4.715723191e+00 
3.58  4.594593277e+00 
3.60  4.476502545e+00 
3.62  4.366554786e+00 
3.64  4.269331413e+00 
3.66  4.188518826e+00 
3.68  4.126651160e+00 
3.70  4.084987891e+00 
3.72  4.063521391e+00 
3.74  4.061096357e+00 
3.76  4.075617768e+00 
3.78  4.104320529e+00 
3.80  4.144070671e+00 
3.82  4.191667187e+00 
3.84  4.244117942e+00 
3.86  4.298871984e+00 
3.88  4.354000484e+00 
3.90  4.408259744e+00 
3.92  4.460896231e+00 
3.94  4.511564717e+00 
3.96  4.560329801e+00 
3.98  4.607638160e+00 
4.00  4.654228105e+00 
4.02  4.700894565e+00 
4.04  4.748334880e+00 
4.06  4.797077841e+00 
4.08  4.847434367e+00 
4.10  4.899475465e+00 
4.12  4.953039062e+00 
4.14  5.007761139e+00 
4.16  5.063122515e+00 
4.18  5.118501544e+00 
4.20  5.173224434e+00 
4.22  5.226607758e+00 
4.24  5.277990833e+00 
4.26  5.326758150e+00 
4.28  5.372353596e+00 
4.30  5.414288949e+00 
4.32  5.452149156e+00 
4.34  5.485596317e+00 
4.36  5.514356291e+00 
4.38  5.538171856e+00 
4.40  5.556794116e+00 
4.42  5.569992934e+00 
4.44  5.577569810e+00 
4.46  5.579372654e+00 
4.48  5.575311704e+00 
4.50  5.565375399e+00 
4.52  5.549644527e+00 
4.54  5.528302691e+00 
4.56  5.501641172e+00 
4.58  5.470056727e+00 
4.60  5.434041954e+00 
4.62  5.394169230e+00 
4.64  5.351070830e+00 
4.66  5.305418883e+00 
4.68  5.257909043e+00 
4.70  5.209250696e+00 
4.72  5.160164389e+00 
4.74  5.111384529e+00 
4.76  5.063663038e+00 
4.78  5.017768500e+00 
4.80  4.974475822e+00 
4.82  4.934543670e+00 
4.84  4.898680179e+00 
4.86  4.867500953e+00 
4.88  4.841485955e+00 
4.90  4.820942884e+00 
4.92  4.805983715e+00 
4.94  4.796518643e+00 
4.96  4.792268381e+00 
4.98  4.792792669e+00 
5.00  4.797530562e+00 
5.02  4.805844407e+00 
5.04  4.817040673e+00 
5.06  4.830388735e+00 
5.08  4.845156501e+00 
5.10  4.860640542e+00 
5.12  4.876188522e+00 
5.14  4.891214757e+00 
5.16  4.905210189e+00 
5.18  4.917748282e+00 
5.20  4.928488242e+00 
5.22  4.937176782e+00 
5.24  4.943646675e+00 
5.26  4.947779274e+00 
5.28  4.949458949e+00 
5.30  4.948569810e+00 
5.32  4.944998706e+00 
5.34  4.938639047e+00 
5.36  4.929395569e+00 
5.38  4.917190076e+00 
5.40  4.901968210e+00 
5.42  4.883707141e+00 
5.44  4.862424031e+00 
5.46  4.838184919e+00 
5.48  4.811113544e+00 
5.50  4.781399415e+00 
5.52  4.749304268e+00 
5.54  4.715165912e+00 
5.56  4.679398450e+00 
5.58  4.642487923e+00 
5.60  4.604982708e+00 
5.62  4.567478445e+00 
5.64  4.530597850e+00 
5.66  4.494966458e+00 
5.68  4.461185995e+00 
5.70  4.429807542e+00 
5.72  4.401306892e+00 
5.74  4.376064343e+00 
5.76  4.354350719e+00 
5.78  4.336320643e+00 
5.80  4.322013263e+00 
5.82  4.311359759e+00 
5.84  4.304196366e+00 
5.86  4.300281204e+00 
5.88  4.299313134e+00 
5.90  4.300950975e+00 
5.92  4.304831743e+00 
5.94  4.310586939e+00 
5.96  4.317856354e+00 
5.98  4.326299182e+00 
6.00  4.335602531e+00