# 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 = Nb2Ti # 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 1.367460102e+02 1.06 1.294426645e+02 1.08 1.224821007e+02 1.10 1.158488960e+02 1.12 1.095283183e+02 1.14 1.035062947e+02 1.16 9.776938146e+01 1.18 9.230473568e+01 1.20 8.710008805e+01 1.22 8.214371696e+01 1.24 7.742442366e+01 1.26 7.293150879e+01 1.28 6.865474980e+01 1.30 6.458437952e+01 1.32 6.071106565e+01 1.34 5.702589124e+01 1.36 5.352033606e+01 1.38 5.018625879e+01 1.40 4.701588003e+01 1.42 4.400176617e+01 1.44 4.113681386e+01 1.46 3.841423531e+01 1.48 3.582754414e+01 1.50 3.337054205e+01 1.52 3.103730587e+01 1.54 2.882217542e+01 1.56 2.671974173e+01 1.58 2.472483594e+01 1.60 2.283251863e+01 1.62 2.103806960e+01 1.64 1.933697823e+01 1.66 1.772493414e+01 1.68 1.619781834e+01 1.70 1.475169481e+01 1.72 1.338280234e+01 1.74 1.208754689e+01 1.76 1.086249416e+01 1.78 9.704362571e+00 1.80 8.610016531e+00 1.82 7.576460003e+00 1.84 6.600830360e+00 1.86 5.680392521e+00 1.88 4.812533342e+00 1.90 3.994756255e+00 1.92 3.224676149e+00 1.94 2.500014476e+00 1.96 1.818594571e+00 1.98 1.178337186e+00 2.00 5.772562134e-01 2.02 1.345460516e-02 2.04 -5.148795351e-01 2.06 -1.009476679e+00 2.08 -1.471989447e+00 2.10 -1.903996013e+00 2.12 -2.307003372e+00 2.14 -2.682450451e+00 2.16 -3.031711097e+00 2.18 -3.356096922e+00 2.20 -3.656860031e+00 2.22 -3.935195630e+00 2.24 -4.192244516e+00 2.26 -4.429095462e+00 2.28 -4.646787496e+00 2.30 -4.846312083e+00 2.32 -5.028615208e+00 2.34 -5.194599373e+00 2.36 -5.345125501e+00 2.38 -5.481014766e+00 2.40 -5.603050332e+00 2.42 -5.711979029e+00 2.44 -5.808512944e+00 2.46 -5.893330955e+00 2.48 -5.967080186e+00 2.50 -6.030377410e+00 2.52 -6.083810384e+00 2.54 -6.127939129e+00 2.56 -6.163297155e+00 2.58 -6.190392630e+00 2.60 -6.209709503e+00 2.62 -6.221708574e+00 2.64 -6.226828520e+00 2.66 -6.225486876e+00 2.68 -6.218080975e+00 2.70 -6.204988844e+00 2.72 -6.186570063e+00 2.74 -6.163166591e+00 2.76 -6.135103548e+00 2.78 -6.102689970e+00 2.80 -6.066219528e+00 2.82 -6.025971218e+00 2.84 -5.982210019e+00 2.86 -5.935187524e+00 2.88 -5.885142544e+00 2.90 -5.832301683e+00 2.92 -5.776879895e+00 2.94 -5.719081006e+00 2.96 -5.659098574e+00 2.98 -5.597135776e+00 3.00 -5.533367575e+00 3.02 -5.467867921e+00 3.04 -5.400858885e+00 3.06 -5.332487466e+00 3.08 -5.262892651e+00 3.10 -5.192205791e+00 3.12 -5.120550949e+00 3.14 -5.048045245e+00 3.16 -4.974799183e+00 3.18 -4.900916954e+00 3.20 -4.826496745e+00 3.22 -4.751631015e+00 3.24 -4.676406775e+00 3.26 -4.600905845e+00 3.28 -4.525205107e+00 3.30 -4.449376743e+00 3.32 -4.373488469e+00 3.34 -4.297603747e+00 3.36 -4.221782006e+00 3.38 -4.146078836e+00 3.40 -4.070546187e+00 3.42 -3.995232551e+00 3.44 -3.920183144e+00 3.46 -3.845440073e+00 3.48 -3.771042504e+00 3.50 -3.697026818e+00 3.52 -3.623426761e+00 3.54 -3.550273592e+00 3.56 -3.477596221e+00 3.58 -3.405421345e+00 3.60 -3.333773576e+00 3.62 -3.262665436e+00 3.64 -3.190032885e+00 3.66 -3.106464432e+00 3.68 -3.026466006e+00 3.70 -2.958763285e+00 3.72 -2.891663481e+00 3.74 -2.825180875e+00 3.76 -2.759328532e+00 3.78 -2.694118399e+00 3.80 -2.629561388e+00 3.82 -2.565667468e+00 3.84 -2.502445743e+00 3.86 -2.439904535e+00 3.88 -2.378051465e+00 3.90 -2.316893521e+00 3.92 -2.256437138e+00 3.94 -2.196688266e+00 3.96 -2.137652433e+00 3.98 -2.079334815e+00 4.00 -2.021740297e+00 4.02 -1.964873529e+00 4.04 -1.908738983e+00 4.06 -1.853341008e+00 4.08 -1.798683874e+00 4.10 -1.744771823e+00 4.12 -1.691609108e+00 4.14 -1.639200030e+00 4.16 -1.587548974e+00 4.18 -1.536660434e+00 4.20 -1.486539041e+00 4.22 -1.437189583e+00 4.24 -1.388617013e+00 4.26 -1.340826463e+00 4.28 -1.293823245e+00 4.30 -1.247612845e+00 4.32 -1.202200917e+00 4.34 -1.157593266e+00 4.36 -1.113795824e+00 4.38 -1.070814625e+00 4.40 -1.028655765e+00 4.42 -9.873253631e-01 4.44 -9.468295165e-01 4.46 -9.071742427e-01 4.48 -8.683654232e-01 4.50 -8.304087389e-01 4.52 -7.933096021e-01 4.54 -7.570730841e-01 4.56 -7.217038403e-01 4.58 -6.872060324e-01 4.60 -6.535832498e-01 4.62 -6.208384308e-01 4.64 -5.889737840e-01 4.66 -5.579907119e-01 4.68 -5.278897379e-01 4.70 -4.986704361e-01 4.72 -4.703313680e-01 4.74 -4.428700241e-01 4.76 -4.162827737e-01 4.78 -3.905648225e-01 4.80 -3.657101795e-01 4.82 -3.417116341e-01 4.84 -3.185607424e-01 4.86 -2.962478260e-01 4.88 -2.747619805e-01 4.90 -2.540910963e-01 4.92 -2.342218891e-01 4.94 -2.151399428e-01 4.96 -1.968297619e-01 4.98 -1.792748336e-01 5.00 -1.624576992e-01 5.02 -1.463600341e-01 5.04 -1.309627340e-01 5.06 -1.162460078e-01 5.08 -1.021894753e-01 5.10 -8.877226810e-02 5.12 -7.594182105e-02 5.14 -6.162760146e-02 5.16 -3.751829887e-02 5.18 2.667132618e-03 5.20 3.039350260e-02 5.22 3.793684550e-02 5.24 4.511596323e-02 5.26 5.194634450e-02 5.28 5.844309654e-02 5.30 6.462090311e-02 5.32 7.049398741e-02 5.34 7.607608005e-02 5.36 8.138039229e-02 5.38 8.641959436e-02 5.40 9.120579901e-02 5.42 9.575055017e-02 5.44 1.000648164e-01 5.46 1.041589894e-01 5.48 1.080428863e-01 5.50 1.117257573e-01 5.52 1.152162960e-01 5.54 1.185226541e-01 5.56 1.216524590e-01 5.58 1.246128344e-01 5.60 1.274104231e-01 5.62 1.300514119e-01 5.64 1.325415586e-01 5.66 1.348862195e-01 5.68 1.370903786e-01 5.70 1.391586768e-01 5.72 1.410954415e-01 5.74 1.429047162e-01 5.76 1.445902894e-01 5.78 1.461557232e-01 5.80 1.476043808e-01 5.82 1.489394523e-01 5.84 1.501639804e-01 5.86 1.512808832e-01 5.88 1.522929764e-01 5.90 1.532029931e-01 5.92 1.535110663e-01 5.94 1.467566303e-01 5.96 1.170715012e-01 5.98 5.329055851e-02 6.00 -1.865891236e-22