# 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 = Ti2V # 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 9.069125746e+01 1.06 8.597430278e+01 1.08 8.146415921e+01 1.10 7.715249496e+01 1.12 7.303129654e+01 1.14 6.909285705e+01 1.16 6.532976490e+01 1.18 6.173489289e+01 1.20 5.830138780e+01 1.22 5.502266016e+01 1.24 5.189237461e+01 1.26 4.890444040e+01 1.28 4.605300243e+01 1.30 4.333243241e+01 1.32 4.073732052e+01 1.34 3.826246725e+01 1.36 3.590287559e+01 1.38 3.365374349e+01 1.40 3.151045659e+01 1.42 2.946858120e+01 1.44 2.752385759e+01 1.46 2.567219343e+01 1.48 2.390965755e+01 1.50 2.223247390e+01 1.52 2.063701572e+01 1.54 1.911979992e+01 1.56 1.767748168e+01 1.58 1.630684924e+01 1.60 1.500481890e+01 1.62 1.376843015e+01 1.64 1.259484103e+01 1.66 1.148132363e+01 1.68 1.042525980e+01 1.70 9.424136939e+00 1.72 8.475544007e+00 1.74 7.577167661e+00 1.76 6.726788535e+00 1.78 5.922277644e+00 1.80 5.161592949e+00 1.82 4.442776019e+00 1.84 3.763948842e+00 1.86 3.123310733e+00 1.88 2.519135381e+00 1.90 1.949767980e+00 1.92 1.413622493e+00 1.94 9.091789917e-01 1.96 4.349811264e-01 1.98 -1.036633856e-02 2.00 -4.281998723e-01 2.02 -8.197994545e-01 2.04 -1.186390751e+00 2.06 -1.529147219e+00 2.08 -1.849192122e+00 2.10 -2.147600479e+00 2.12 -2.425400925e+00 2.14 -2.683577511e+00 2.16 -2.923071432e+00 2.18 -3.144782686e+00 2.20 -3.349571669e+00 2.22 -3.538260713e+00 2.24 -3.711635557e+00 2.26 -3.870446767e+00 2.28 -4.015411098e+00 2.30 -4.147212803e+00 2.32 -4.266504892e+00 2.34 -4.373910348e+00 2.36 -4.470023281e+00 2.38 -4.555410061e+00 2.40 -4.630610388e+00 2.42 -4.696138338e+00 2.44 -4.752483361e+00 2.46 -4.800111254e+00 2.48 -4.839465092e+00 2.50 -4.870966145e+00 2.52 -4.895014751e+00 2.54 -4.911991180e+00 2.56 -4.922256471e+00 2.58 -4.926153259e+00 2.60 -4.924006584e+00 2.62 -4.916124697e+00 2.64 -4.902799858e+00 2.66 -4.884309139e+00 2.68 -4.860915234e+00 2.70 -4.832867276e+00 2.72 -4.800401673e+00 2.74 -4.763742969e+00 2.76 -4.723104727e+00 2.78 -4.678690449e+00 2.80 -4.630694530e+00 2.82 -4.579303256e+00 2.84 -4.524695843e+00 2.86 -4.467045522e+00 2.88 -4.406520665e+00 2.90 -4.343285960e+00 2.92 -4.277503606e+00 2.94 -4.209334547e+00 2.96 -4.138939700e+00 2.98 -4.066481185e+00 3.00 -3.992123511e+00 3.02 -3.916034697e+00 3.04 -3.838387299e+00 3.06 -3.759359283e+00 3.08 -3.679134726e+00 3.10 -3.597899285e+00 3.12 -3.515781671e+00 3.14 -3.433048831e+00 3.16 -3.350000989e+00 3.18 -3.266775699e+00 3.20 -3.183592380e+00 3.22 -3.100672636e+00 3.24 -3.018238165e+00 3.26 -2.936508306e+00 3.28 -2.855697319e+00 3.30 -2.776011460e+00 3.32 -2.697645963e+00 3.34 -2.620782051e+00 3.36 -2.545584094e+00 3.38 -2.472197043e+00 3.40 -2.400744270e+00 3.42 -2.331325895e+00 3.44 -2.264017712e+00 3.46 -2.198870738e+00 3.48 -2.135911430e+00 3.50 -2.075142549e+00 3.52 -2.016544627e+00 3.54 -1.960077970e+00 3.56 -1.905685099e+00 3.58 -1.853293518e+00 3.60 -1.802818687e+00 3.62 -1.754167081e+00 3.64 -1.707239204e+00 3.66 -1.661932467e+00 3.68 -1.618143827e+00 3.70 -1.575772117e+00 3.72 -1.534720014e+00 3.74 -1.494895620e+00 3.76 -1.456213636e+00 3.78 -1.418596156e+00 3.80 -1.381973085e+00 3.82 -1.346282234e+00 3.84 -1.311469148e+00 3.86 -1.277486693e+00 3.88 -1.244294488e+00 3.90 -1.211858218e+00 3.92 -1.180148887e+00 3.94 -1.149142053e+00 3.96 -1.118817081e+00 3.98 -1.089156443e+00 4.00 -1.060145089e+00 4.02 -1.031769889e+00 4.04 -1.004019169e+00 4.06 -9.768823228e-01 4.08 -9.503495038e-01 4.10 -9.244113874e-01 4.12 -8.990589915e-01 4.14 -8.742835465e-01 4.16 -8.500764056e-01 4.18 -8.264289842e-01 4.20 -8.033327233e-01 4.22 -7.807790676e-01 4.24 -7.587594556e-01 4.26 -7.372653172e-01 4.28 -7.162880756e-01 4.30 -6.958191518e-01 4.32 -6.758499710e-01 4.34 -6.563719699e-01 4.36 -6.373766032e-01 4.38 -6.188553509e-01 4.40 -6.007997247e-01 4.42 -5.832012749e-01 4.44 -5.660515956e-01 4.46 -5.493423306e-01 4.48 -5.330651784e-01 4.50 -5.172118969e-01 4.52 -5.017743078e-01 4.54 -4.867443004e-01 4.56 -4.721138354e-01 4.58 -4.578749483e-01 4.60 -4.440197517e-01 4.62 -4.305404390e-01 4.64 -4.174292858e-01 4.66 -4.046786527e-01 4.68 -3.922809866e-01 4.70 -3.802288227e-01 4.72 -3.685147855e-01 4.74 -3.571315901e-01 4.76 -3.460720430e-01 4.78 -3.353290427e-01 4.80 -3.248955802e-01 4.82 -3.147647393e-01 4.84 -3.049296965e-01 4.86 -2.953837211e-01 4.88 -2.861201748e-01 4.90 -2.771325114e-01 4.92 -2.684142758e-01 4.94 -2.599591039e-01 4.96 -2.517607212e-01 4.98 -2.438129421e-01 5.00 -2.361096687e-01 5.02 -2.286448896e-01 5.04 -2.214126786e-01 5.06 -2.144071934e-01 5.08 -2.076226738e-01 5.10 -2.010534409e-01 5.12 -1.947171236e-01 5.14 -1.901639614e-01 5.16 -1.939430986e-01 5.18 -2.117432577e-01 5.20 -2.209746690e-01 5.22 -2.142255728e-01 5.24 -2.076226335e-01 5.26 -2.011635090e-01 5.28 -1.948459227e-01 5.30 -1.886676645e-01 5.32 -1.826265905e-01 5.34 -1.767206234e-01 5.36 -1.709477519e-01 5.38 -1.653060308e-01 5.40 -1.597935798e-01 5.42 -1.544085825e-01 5.44 -1.491492855e-01 5.46 -1.440139961e-01 5.48 -1.390010808e-01 5.50 -1.341089631e-01 5.52 -1.293361200e-01 5.54 -1.246810799e-01 5.56 -1.201424185e-01 5.58 -1.157187553e-01 5.60 -1.114087492e-01 5.62 -1.072110943e-01 5.64 -1.031245146e-01 5.66 -9.914775941e-02 5.68 -9.527959717e-02 5.70 -9.151881031e-02 5.72 -8.786418908e-02 5.74 -8.431452558e-02 5.76 -8.086860759e-02 5.78 -7.752521238e-02 5.80 -7.428310060e-02 5.82 -7.114101030e-02 5.84 -6.809765109e-02 5.86 -6.515169864e-02 5.88 -6.230178948e-02 5.90 -5.954651636e-02 5.92 -5.682345580e-02 5.94 -5.339981724e-02 5.96 -4.694580992e-02 5.98 -3.039783129e-02 6.00 -7.417700712e-23