# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom).
# potential = 2024--Fan-Z-Maras-E-Cottura-M-et-al--Zr-Nb
# implementation = 2024--Fan-Z--Zr-Nb--LAMMPS--ipr1
# composition = Nb2Zr
# 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  2.315997275e+04 
1.12  2.173914574e+04 
1.14  2.040560192e+04 
1.16  1.915253704e+04 
1.18  1.797471671e+04 
1.20  1.686764244e+04 
1.22  1.582734560e+04 
1.24  1.485032572e+04 
1.26  1.393344261e+04 
1.28  1.307384258e+04 
1.30  1.226938291e+04 
1.32  1.151678148e+04 
1.34  1.081202236e+04 
1.36  1.015129015e+04 
1.38  9.531547433e+03 
1.40  8.949675610e+03 
1.42  8.402596788e+03 
1.44  7.887500305e+03 
1.46  7.401470233e+03 
1.48  6.941936414e+03 
1.50  6.507006340e+03 
1.52  6.095115009e+03 
1.54  5.704871203e+03 
1.56  5.335122392e+03 
1.58  4.984745914e+03 
1.60  4.652607957e+03 
1.62  4.337698252e+03 
1.64  4.039122747e+03 
1.66  3.756045680e+03 
1.68  3.487682743e+03 
1.70  3.233158846e+03 
1.72  2.991675348e+03 
1.74  2.762435267e+03 
1.76  2.544631444e+03 
1.78  2.337451593e+03 
1.80  2.140320339e+03 
1.82  1.953196229e+03 
1.84  1.776027688e+03 
1.86  1.608449660e+03 
1.88  1.450035126e+03 
1.90  1.300359777e+03 
1.92  1.159011589e+03 
1.94  1.025626730e+03 
1.96  8.998549570e+02 
1.98  7.813504490e+02 
2.00  6.697683620e+02 
2.02  5.647687481e+02 
2.04  4.660150191e+02 
2.06  3.731607371e+02 
2.08  2.858812449e+02 
2.10  2.090803535e+02 
2.12  1.540276028e+02 
2.14  1.151080404e+02 
2.16  8.744872739e+01 
2.18  6.757186739e+01 
2.20  5.301973517e+01 
2.22  4.207412323e+01 
2.24  3.354738616e+01 
2.26  2.663140127e+01 
2.28  2.078708699e+01 
2.30  1.566047605e+01 
2.32  1.122671870e+01 
2.34  7.730959433e+00 
2.36  4.960822517e+00 
2.38  2.748184842e+00 
2.40  9.728797085e-01 
2.42 -4.532202510e-01 
2.44 -1.599490996e+00 
2.46 -2.522137656e+00 
2.48 -3.267055865e+00 
2.50 -3.871658937e+00 
2.52 -4.365865582e+00 
2.54 -4.773394291e+00 
2.56 -5.112795953e+00 
2.58 -5.398856562e+00 
2.60 -5.642063264e+00 
2.62 -5.848792925e+00 
2.64 -6.023362351e+00 
2.66 -6.168681892e+00 
2.68 -6.286626264e+00 
2.70 -6.378283163e+00 
2.72 -6.445170004e+00 
2.74 -6.490260614e+00 
2.76 -6.516697713e+00 
2.78 -6.527364368e+00 
2.80 -6.524896619e+00 
2.82 -6.511790815e+00 
2.84 -6.490193383e+00 
2.86 -6.461113858e+00 
2.88 -6.425336062e+00 
2.90 -6.383688588e+00 
2.92 -6.337001167e+00 
2.94 -6.286029004e+00 
2.96 -6.231008486e+00 
2.98 -6.172427336e+00 
3.00 -6.110903974e+00 
3.02 -6.047020755e+00 
3.04 -5.981190129e+00 
3.06 -5.913658187e+00 
3.08 -5.844568880e+00 
3.10 -5.774047429e+00 
3.12 -5.702250253e+00 
3.14 -5.629330906e+00 
3.16 -5.555507303e+00 
3.18 -5.481178644e+00 
3.20 -5.406714723e+00 
3.22 -5.332189221e+00 
3.24 -5.257523514e+00 
3.26 -5.182611818e+00 
3.28 -5.107324701e+00 
3.30 -5.031517005e+00 
3.32 -4.955143011e+00 
3.34 -4.878282083e+00 
3.36 -4.801014142e+00 
3.38 -4.723412906e+00 
3.40 -4.645548121e+00 
3.42 -4.567487640e+00 
3.44 -4.489306539e+00 
3.46 -4.411220269e+00 
3.48 -4.333570560e+00 
3.50 -4.256703017e+00 
3.52 -4.180963063e+00 
3.54 -4.106696401e+00 
3.56 -4.034247021e+00 
3.58 -3.963877070e+00 
3.60 -3.895747659e+00 
3.62 -3.830006332e+00 
3.64 -3.766759187e+00 
3.66 -3.705958217e+00 
3.68 -3.647165959e+00 
3.70 -3.589919920e+00 
3.72 -3.533824547e+00 
3.74 -3.478487625e+00 
3.76 -3.423514693e+00 
3.78 -3.368510296e+00 
3.80 -3.313078939e+00 
3.82 -3.256839146e+00 
3.84 -3.199697251e+00 
3.86 -3.141859358e+00 
3.88 -3.083549583e+00 
3.90 -3.024995757e+00 
3.92 -2.966429342e+00 
3.94 -2.908085238e+00 
3.96 -2.850201487e+00 
3.98 -2.793018909e+00 
4.00 -2.736754232e+00 
4.02 -2.681439265e+00 
4.04 -2.627026753e+00 
4.06 -2.573470007e+00 
4.08 -2.520722202e+00 
4.10 -2.468723245e+00 
4.12 -2.417397818e+00 
4.14 -2.366667448e+00 
4.16 -2.316450927e+00 
4.18 -2.266705079e+00 
4.20 -2.217487978e+00 
4.22 -2.168858801e+00 
4.24 -2.120825854e+00 
4.26 -2.073382099e+00 
4.28 -2.026517067e+00 
4.30 -1.980216981e+00 
4.32 -1.934464963e+00 
4.34 -1.889241296e+00 
4.36 -1.844523753e+00 
4.38 -1.800287992e+00 
4.40 -1.756508000e+00 
4.42 -1.713176295e+00 
4.44 -1.670363585e+00 
4.46 -1.628160226e+00 
4.48 -1.586657118e+00 
4.50 -1.545946327e+00 
4.52 -1.506114018e+00 
4.54 -1.467197624e+00 
4.56 -1.429216742e+00 
4.58 -1.392194522e+00 
4.60 -1.356158267e+00 
4.62 -1.321123478e+00 
4.64 -1.287044955e+00 
4.66 -1.253866438e+00 
4.68 -1.221537137e+00 
4.70 -1.190011382e+00 
4.72 -1.159241834e+00 
4.74 -1.129156780e+00 
4.76 -1.099677598e+00 
4.78 -1.070725255e+00 
4.80 -1.042220318e+00 
4.82 -1.014088917e+00 
4.84 -9.862806290e-01 
4.86 -9.587516742e-01 
4.88 -9.314817381e-01 
4.90 -9.044731364e-01 
4.92 -8.777285892e-01 
4.94 -8.512501885e-01 
4.96 -8.250393237e-01 
4.98 -7.990965678e-01 
5.00 -7.734215412e-01 
5.02 -7.480127317e-01 
5.04 -7.228649939e-01 
5.06 -6.979580512e-01 
5.08 -6.732660137e-01 
5.10 -6.487627087e-01 
5.12 -6.244236621e-01 
5.14 -6.002111459e-01 
5.16 -5.761255710e-01 
5.18 -5.521749821e-01 
5.20 -5.283039411e-01 
5.22 -5.044200648e-01 
5.24 -4.805203574e-01 
5.26 -4.566443235e-01 
5.28 -4.328825752e-01 
5.30 -4.093164924e-01 
5.32 -3.860004662e-01 
5.34 -3.629736207e-01 
5.36 -3.402674524e-01 
5.38 -3.179106172e-01 
5.40 -2.959317802e-01 
5.42 -2.743611980e-01 
5.44 -2.532314462e-01 
5.46 -2.325781956e-01 
5.48 -2.124396179e-01 
5.50 -1.928577149e-01 
5.52 -1.738771709e-01 
5.54 -1.555429288e-01 
5.56 -1.377759784e-01 
5.58 -1.209740988e-01 
5.60 -1.069881136e-01 
5.62 -9.124382070e-02 
5.64 -7.148833771e-02 
5.66 -5.148243480e-02 
5.68 -3.495873861e-02 
5.70 -2.270233414e-02 
5.72 -1.425047139e-02 
5.74 -8.792254413e-03 
5.76 -5.521379065e-03 
5.78 -3.715922332e-03 
5.80 -2.713968447e-03 
5.82 -1.978483314e-03 
5.84 -1.389552067e-03 
5.86 -9.308913262e-04 
5.88 -5.862172783e-04 
5.90 -3.392461101e-04 
5.92 -1.736940084e-04 
5.94 -7.327715979e-05 
5.96 -2.171175105e-05 
5.98 -2.713968882e-06 
6.00  6.968845899e-12