# 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 = NbZr2 # 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 1.474496410e+02 1.06 1.401377538e+02 1.08 1.331535152e+02 1.10 1.264821681e+02 1.12 1.201096585e+02 1.14 1.140225999e+02 1.16 1.082082390e+02 1.18 1.026544238e+02 1.20 9.734957300e+01 1.22 9.228264741e+01 1.24 8.744312256e+01 1.26 8.282096292e+01 1.28 7.840659751e+01 1.30 7.419089674e+01 1.32 7.016515049e+01 1.34 6.632104740e+01 1.36 6.265065521e+01 1.38 5.914640212e+01 1.40 5.580105921e+01 1.42 5.260772365e+01 1.44 4.955980294e+01 1.46 4.665099985e+01 1.48 4.387529825e+01 1.50 4.122694954e+01 1.52 3.870045996e+01 1.54 3.629057837e+01 1.56 3.399228484e+01 1.58 3.180077967e+01 1.60 2.971147308e+01 1.62 2.771997537e+01 1.64 2.582208762e+01 1.66 2.401379280e+01 1.68 2.229124745e+01 1.70 2.065077361e+01 1.72 1.908885132e+01 1.74 1.760211137e+01 1.76 1.618732853e+01 1.78 1.484141496e+01 1.80 1.356141412e+01 1.82 1.234449484e+01 1.84 1.118794578e+01 1.86 1.008917006e+01 1.88 9.045680269e+00 1.90 8.055093613e+00 1.92 7.115127351e+00 1.94 6.223594430e+00 1.96 5.378399336e+00 1.98 4.577534134e+00 2.00 3.819074707e+00 2.02 3.101177151e+00 2.04 2.422074360e+00 2.06 1.780072752e+00 2.08 1.173549159e+00 2.10 6.009478471e-01 2.12 6.077768699e-02 2.14 -4.483905639e-01 2.16 -9.279268404e-01 2.18 -1.379144246e+00 2.20 -1.803301410e+00 2.22 -2.201604743e+00 2.24 -2.575210596e+00 2.26 -2.925227318e+00 2.28 -3.252717232e+00 2.30 -3.558698515e+00 2.32 -3.844147007e+00 2.34 -4.109997936e+00 2.36 -4.357147571e+00 2.38 -4.586454803e+00 2.40 -4.798742663e+00 2.42 -4.994799771e+00 2.44 -5.175381728e+00 2.46 -5.341212451e+00 2.48 -5.492985444e+00 2.50 -5.631365028e+00 2.52 -5.756987515e+00 2.54 -5.870462331e+00 2.56 -5.972372514e+00 2.58 -6.062994909e+00 2.60 -6.142473591e+00 2.62 -6.213015136e+00 2.64 -6.274086470e+00 2.66 -6.326157000e+00 2.68 -6.369675964e+00 2.70 -6.405073245e+00 2.72 -6.432760150e+00 2.74 -6.453130163e+00 2.76 -6.466559662e+00 2.78 -6.473408621e+00 2.80 -6.474021273e+00 2.82 -6.468726755e+00 2.84 -6.457839732e+00 2.86 -6.441660990e+00 2.88 -6.420478017e+00 2.90 -6.394565556e+00 2.92 -6.364186146e+00 2.94 -6.329590635e+00 2.96 -6.291018686e+00 2.98 -6.248699262e+00 3.00 -6.202851091e+00 3.02 -6.153683126e+00 3.04 -6.101394980e+00 3.06 -6.046177357e+00 3.08 -5.988212464e+00 3.10 -5.927674416e+00 3.12 -5.864729625e+00 3.14 -5.799537183e+00 3.16 -5.732249229e+00 3.18 -5.663011314e+00 3.20 -5.591962748e+00 3.22 -5.519236945e+00 3.24 -5.444961755e+00 3.26 -5.369259791e+00 3.28 -5.292248741e+00 3.30 -5.214041680e+00 3.32 -5.134747368e+00 3.34 -5.054470539e+00 3.36 -4.973312186e+00 3.38 -4.891369827e+00 3.40 -4.808737773e+00 3.42 -4.725507377e+00 3.44 -4.641767274e+00 3.46 -4.557603607e+00 3.48 -4.473100248e+00 3.50 -4.388338994e+00 3.52 -4.303399754e+00 3.54 -4.218360718e+00 3.56 -4.133298513e+00 3.58 -4.048288332e+00 3.60 -3.963404050e+00 3.62 -3.878703308e+00 3.64 -3.791171939e+00 3.66 -3.686947527e+00 3.68 -3.587553715e+00 3.70 -3.505891810e+00 3.72 -3.424721638e+00 3.74 -3.344110616e+00 3.76 -3.264124924e+00 3.78 -3.184829406e+00 3.80 -3.106287446e+00 3.82 -3.028560832e+00 3.84 -2.951709590e+00 3.86 -2.875791809e+00 3.88 -2.800863451e+00 3.90 -2.726978152e+00 3.92 -2.654187009e+00 3.94 -2.582538374e+00 3.96 -2.512077639e+00 3.98 -2.442847035e+00 4.00 -2.374885432e+00 4.02 -2.308228160e+00 4.04 -2.242906839e+00 4.06 -2.178949235e+00 4.08 -2.116379144e+00 4.10 -2.055216294e+00 4.12 -1.995476289e+00 4.14 -1.937170570e+00 4.16 -1.880306430e+00 4.18 -1.824887041e+00 4.20 -1.770911532e+00 4.22 -1.718375095e+00 4.24 -1.667269120e+00 4.26 -1.617581363e+00 4.28 -1.569296147e+00 4.30 -1.522394581e+00 4.32 -1.476854801e+00 4.34 -1.432652237e+00 4.36 -1.389759884e+00 4.38 -1.348148590e+00 4.40 -1.307787351e+00 4.42 -1.268643598e+00 4.44 -1.230683501e+00 4.46 -1.193872247e+00 4.48 -1.158174325e+00 4.50 -1.123553791e+00 4.52 -1.089974523e+00 4.54 -1.057400457e+00 4.56 -1.025795805e+00 4.58 -9.951252561e-01 4.60 -9.653541501e-01 4.62 -9.364486372e-01 4.64 -9.083758104e-01 4.66 -8.811038192e-01 4.68 -8.546019607e-01 4.70 -8.288407505e-01 4.72 -8.037919746e-01 4.74 -7.794287225e-01 4.76 -7.557254034e-01 4.78 -7.326577468e-01 4.80 -7.102027900e-01 4.82 -6.883388524e-01 4.84 -6.670455002e-01 4.86 -6.463035013e-01 4.88 -6.260947742e-01 4.90 -6.064023300e-01 4.92 -5.872102108e-01 4.94 -5.685034261e-01 4.96 -5.502678861e-01 4.98 -5.324903358e-01 5.00 -5.151582897e-01 5.02 -4.982599673e-01 5.04 -4.817842316e-01 5.06 -4.657205300e-01 5.08 -4.500588388e-01 5.10 -4.347896107e-01 5.12 -4.199621683e-01 5.14 -4.096692903e-01 5.16 -4.225482815e-01 5.18 -4.777010145e-01 5.20 -5.125849951e-01 5.22 -5.013734346e-01 5.24 -4.903785887e-01 5.26 -4.795971774e-01 5.28 -4.690259369e-01 5.30 -4.586616219e-01 5.32 -4.485010062e-01 5.34 -4.385408845e-01 5.36 -4.287780732e-01 5.38 -4.192094118e-01 5.40 -4.098317637e-01 5.42 -4.006420171e-01 5.44 -3.916370863e-01 5.46 -3.828139121e-01 5.48 -3.741694630e-01 5.50 -3.657007354e-01 5.52 -3.574047548e-01 5.54 -3.492785761e-01 5.56 -3.413192843e-01 5.58 -3.335239950e-01 5.60 -3.258898546e-01 5.62 -3.184140413e-01 5.64 -3.110937651e-01 5.66 -3.039262680e-01 5.68 -2.969088247e-01 5.70 -2.900387426e-01 5.72 -2.833133621e-01 5.74 -2.767300570e-01 5.76 -2.702862342e-01 5.78 -2.639793341e-01 5.80 -2.578068311e-01 5.82 -2.517662327e-01 5.84 -2.458550807e-01 5.86 -2.400709502e-01 5.88 -2.344114504e-01 5.90 -2.288742239e-01 5.92 -2.233165110e-01 5.94 -2.158515109e-01 5.96 -1.980260196e-01 5.98 -1.355634183e-01 6.00 -3.802404002e-22