# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Nb2Ta # 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 2024-03-01 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 2.243388108e+02 1.06 2.126684441e+02 1.08 2.015354275e+02 1.10 1.909164453e+02 1.12 1.807891629e+02 1.14 1.711321869e+02 1.16 1.619250253e+02 1.18 1.531480503e+02 1.20 1.447824622e+02 1.22 1.368102553e+02 1.24 1.292141846e+02 1.26 1.219777343e+02 1.28 1.150850874e+02 1.30 1.085210968e+02 1.32 1.022712572e+02 1.34 9.632167861e+01 1.36 9.065906067e+01 1.38 8.527066808e+01 1.40 8.014430713e+01 1.42 7.526830311e+01 1.44 7.063147872e+01 1.46 6.622313334e+01 1.48 6.203302316e+01 1.50 5.805134216e+01 1.52 5.426870379e+01 1.54 5.067612357e+01 1.56 4.726500220e+01 1.58 4.402710956e+01 1.60 4.095456927e+01 1.62 3.803984386e+01 1.64 3.527572067e+01 1.66 3.265529822e+01 1.68 3.017197320e+01 1.70 2.781942797e+01 1.72 2.559161861e+01 1.74 2.348276343e+01 1.76 2.148733199e+01 1.78 1.960003451e+01 1.80 1.781581183e+01 1.82 1.612982564e+01 1.84 1.453744924e+01 1.86 1.303425863e+01 1.88 1.161602394e+01 1.90 1.027870130e+01 1.92 9.018424932e+00 1.94 7.831499668e+00 1.96 6.714393732e+00 1.98 5.663731829e+00 2.00 4.676288515e+00 2.02 3.748981856e+00 2.04 2.878867334e+00 2.06 2.063132017e+00 2.08 1.299088966e+00 2.10 5.841718758e-01 2.12 -8.407006391e-02 2.14 -7.079770879e-01 2.16 -1.289783579e+00 2.18 -1.831622587e+00 2.20 -2.335530165e+00 2.22 -2.803449519e+00 2.24 -3.237234995e+00 2.26 -3.638655887e+00 2.28 -4.009400096e+00 2.30 -4.351077630e+00 2.32 -4.665223961e+00 2.34 -4.953303241e+00 2.36 -5.216711382e+00 2.38 -5.456779010e+00 2.40 -5.674774287e+00 2.42 -5.871905627e+00 2.44 -6.049324287e+00 2.46 -6.208126855e+00 2.48 -6.349357628e+00 2.50 -6.474010897e+00 2.52 -6.583033127e+00 2.54 -6.677325052e+00 2.56 -6.757743676e+00 2.58 -6.825104193e+00 2.60 -6.880181821e+00 2.62 -6.923713562e+00 2.64 -6.956399889e+00 2.66 -6.978906349e+00 2.68 -6.991865114e+00 2.70 -6.995876451e+00 2.72 -6.991510139e+00 2.74 -6.979306819e+00 2.76 -6.959779288e+00 2.78 -6.933413738e+00 2.80 -6.900670939e+00 2.82 -6.861987371e+00 2.84 -6.817776308e+00 2.86 -6.768428857e+00 2.88 -6.714314945e+00 2.90 -6.655784271e+00 2.92 -6.593167210e+00 2.94 -6.526775681e+00 2.96 -6.456903917e+00 2.98 -6.383815042e+00 3.00 -6.307710017e+00 3.02 -6.228951554e+00 3.04 -6.147725772e+00 3.06 -6.064250031e+00 3.08 -5.978728352e+00 3.10 -5.891352040e+00 3.12 -5.802300276e+00 3.14 -5.711740688e+00 3.16 -5.619829913e+00 3.18 -5.526714131e+00 3.20 -5.432529592e+00 3.22 -5.337403134e+00 3.24 -5.241452687e+00 3.26 -5.144787777e+00 3.28 -5.047510031e+00 3.30 -4.949713681e+00 3.32 -4.851486074e+00 3.34 -4.752908207e+00 3.36 -4.654055259e+00 3.38 -4.554997165e+00 3.40 -4.455799206e+00 3.42 -4.356522637e+00 3.44 -4.257225360e+00 3.46 -4.157962632e+00 3.48 -4.058787836e+00 3.50 -3.959753301e+00 3.52 -3.860911179e+00 3.54 -3.762314386e+00 3.56 -3.664017596e+00 3.58 -3.566078288e+00 3.60 -3.468557836e+00 3.62 -3.371517277e+00 3.64 -3.273925669e+00 3.66 -3.170838881e+00 3.68 -3.070006229e+00 3.70 -2.976207639e+00 3.72 -2.883330507e+00 3.74 -2.791492697e+00 3.76 -2.700822230e+00 3.78 -2.611456920e+00 3.80 -2.523543533e+00 3.82 -2.437236380e+00 3.84 -2.352695326e+00 3.86 -2.270083182e+00 3.88 -2.189562510e+00 3.90 -2.111291906e+00 3.92 -2.035421872e+00 3.94 -1.962090444e+00 3.96 -1.891418782e+00 3.98 -1.823506957e+00 4.00 -1.758430203e+00 4.02 -1.696235864e+00 4.04 -1.636941278e+00 4.06 -1.580532767e+00 4.08 -1.526965818e+00 4.10 -1.476166507e+00 4.12 -1.428034078e+00 4.14 -1.382444537e+00 4.16 -1.339255056e+00 4.18 -1.298308906e+00 4.20 -1.259440645e+00 4.22 -1.222481264e+00 4.24 -1.187263008e+00 4.26 -1.153623669e+00 4.28 -1.121410153e+00 4.30 -1.090481222e+00 4.32 -1.060709363e+00 4.34 -1.031981800e+00 4.36 -1.004200717e+00 4.38 -9.772828055e-01 4.40 -9.511582777e-01 4.42 -9.257694980e-01 4.44 -9.010693860e-01 4.46 -8.770197348e-01 4.48 -8.535895614e-01 4.50 -8.307535818e-01 4.52 -8.084908709e-01 4.54 -7.867837390e-01 4.56 -7.656168305e-01 4.58 -7.449764318e-01 4.60 -7.248499627e-01 4.62 -7.052256182e-01 4.64 -6.860921274e-01 4.66 -6.674385982e-01 4.68 -6.492544225e-01 4.70 -6.315292201e-01 4.72 -6.142528082e-01 4.74 -5.974151843e-01 4.76 -5.810065189e-01 4.78 -5.650171504e-01 4.80 -5.494375840e-01 4.82 -5.342584898e-01 4.84 -5.194707023e-01 4.86 -5.050652195e-01 4.88 -4.910332022e-01 4.90 -4.773659727e-01 4.92 -4.640550143e-01 4.94 -4.510919694e-01 4.96 -4.384686390e-01 4.98 -4.261769811e-01 5.00 -4.142091090e-01 5.02 -4.025572904e-01 5.04 -3.912139454e-01 5.06 -3.801716451e-01 5.08 -3.694231097e-01 5.10 -3.589612072e-01 5.12 -3.487538192e-01 5.14 -3.371252687e-01 5.16 -3.171189535e-01 5.18 -2.828335242e-01 5.20 -2.582381812e-01 5.22 -2.509342121e-01 5.24 -2.438251995e-01 5.26 -2.369063843e-01 5.28 -2.301731058e-01 5.30 -2.236207999e-01 5.32 -2.172449982e-01 5.34 -2.110413267e-01 5.36 -2.050055045e-01 5.38 -1.991333423e-01 5.40 -1.934207412e-01 5.42 -1.878636916e-01 5.44 -1.824582715e-01 5.46 -1.772006453e-01 5.48 -1.720870625e-01 5.50 -1.671138562e-01 5.52 -1.622774417e-01 5.54 -1.575743154e-01 5.56 -1.530010530e-01 5.58 -1.485543086e-01 5.60 -1.442308129e-01 5.62 -1.400273722e-01 5.64 -1.359408668e-01 5.66 -1.319682496e-01 5.68 -1.281065450e-01 5.70 -1.243528475e-01 5.72 -1.207043201e-01 5.74 -1.171581933e-01 5.76 -1.137117638e-01 5.78 -1.103623928e-01 5.80 -1.071075053e-01 5.82 -1.039445884e-01 5.84 -1.008711902e-01 5.86 -9.788491853e-02 5.88 -9.498343974e-02 5.90 -9.216447749e-02 5.92 -8.915855622e-02 5.94 -8.265783518e-02 5.96 -6.492116744e-02 5.98 -3.040012140e-02 6.00 -3.888807201e-23