# 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 = NbTa2 # 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 2.368982474e+02 1.06 2.244663773e+02 1.08 2.126121888e+02 1.10 2.013104184e+02 1.12 1.905368714e+02 1.14 1.802683771e+02 1.16 1.704827464e+02 1.18 1.611587311e+02 1.20 1.522759846e+02 1.22 1.438150243e+02 1.24 1.357571961e+02 1.26 1.280846392e+02 1.28 1.207802536e+02 1.30 1.138276682e+02 1.32 1.072112104e+02 1.34 1.009158771e+02 1.36 9.492730644e+01 1.38 8.923175147e+01 1.40 8.381605411e+01 1.42 7.866762073e+01 1.44 7.377439849e+01 1.46 6.912485273e+01 1.48 6.470794528e+01 1.50 6.051311369e+01 1.52 5.653025129e+01 1.54 5.274968803e+01 1.56 4.916217227e+01 1.58 4.575885310e+01 1.60 4.253126362e+01 1.62 3.947130470e+01 1.64 3.657122958e+01 1.66 3.382362901e+01 1.68 3.122141705e+01 1.70 2.875781742e+01 1.72 2.642635046e+01 1.74 2.422082060e+01 1.76 2.213530437e+01 1.78 2.016413885e+01 1.80 1.830191071e+01 1.82 1.654344560e+01 1.84 1.488379801e+01 1.86 1.331824161e+01 1.88 1.184225987e+01 1.90 1.045153720e+01 1.92 9.141950403e+00 1.94 7.909560429e+00 1.96 6.750604575e+00 1.98 5.661488941e+00 2.00 4.638781220e+00 2.02 3.679203794e+00 2.04 2.779627108e+00 2.06 1.937063327e+00 2.08 1.148660263e+00 2.10 4.116955398e-01 2.12 -2.764289761e-01 2.14 -9.181925303e-01 2.16 -1.515960597e+00 2.18 -2.071989790e+00 2.20 -2.588432559e+00 2.22 -3.067341697e+00 2.24 -3.510674648e+00 2.26 -3.920297642e+00 2.28 -4.297989649e+00 2.30 -4.645446170e+00 2.32 -4.964282864e+00 2.34 -5.256039020e+00 2.36 -5.522180891e+00 2.38 -5.764104872e+00 2.40 -5.983140552e+00 2.42 -6.180553636e+00 2.44 -6.357548733e+00 2.46 -6.515272036e+00 2.48 -6.654813879e+00 2.50 -6.777211185e+00 2.52 -6.883449811e+00 2.54 -6.974466789e+00 2.56 -7.051152441e+00 2.58 -7.114338228e+00 2.60 -7.164807303e+00 2.62 -7.203407740e+00 2.64 -7.230811053e+00 2.66 -7.247703219e+00 2.68 -7.254734565e+00 2.70 -7.252521341e+00 2.72 -7.241647209e+00 2.74 -7.222664681e+00 2.76 -7.196096480e+00 2.78 -7.162436850e+00 2.80 -7.122152803e+00 2.82 -7.075685317e+00 2.84 -7.023450474e+00 2.86 -6.965840558e+00 2.88 -6.903225105e+00 2.90 -6.835951908e+00 2.92 -6.764347982e+00 2.94 -6.688720507e+00 2.96 -6.609359158e+00 2.98 -6.526605111e+00 3.00 -6.440652530e+00 3.02 -6.351483803e+00 3.04 -6.259553210e+00 3.06 -6.165066957e+00 3.08 -6.068217388e+00 3.10 -5.969183839e+00 3.12 -5.868133503e+00 3.14 -5.765222344e+00 3.16 -5.660596044e+00 3.18 -5.554391016e+00 3.20 -5.446735483e+00 3.22 -5.337750649e+00 3.24 -5.227551960e+00 3.26 -5.116250489e+00 3.28 -5.003954435e+00 3.30 -4.890770759e+00 3.32 -4.776806960e+00 3.34 -4.662172986e+00 3.36 -4.546983266e+00 3.38 -4.431358847e+00 3.40 -4.315429596e+00 3.42 -4.199336405e+00 3.44 -4.083233333e+00 3.46 -3.967289574e+00 3.48 -3.851691130e+00 3.50 -3.736642045e+00 3.52 -3.622365030e+00 3.54 -3.509101302e+00 3.56 -3.397109473e+00 3.58 -3.286663314e+00 3.60 -3.178048304e+00 3.62 -3.071553199e+00 3.64 -2.966712678e+00 3.66 -2.860389507e+00 3.68 -2.758132781e+00 3.70 -2.663344879e+00 3.72 -2.571992209e+00 3.74 -2.484256130e+00 3.76 -2.400272322e+00 3.78 -2.320125576e+00 3.80 -2.243846648e+00 3.82 -2.171411489e+00 3.84 -2.102742970e+00 3.86 -2.037715024e+00 3.88 -1.976158937e+00 3.90 -1.917871356e+00 3.92 -1.862623434e+00 3.94 -1.810170513e+00 3.96 -1.760261679e+00 3.98 -1.712648639e+00 4.00 -1.667093421e+00 4.02 -1.623374561e+00 4.04 -1.581291571e+00 4.06 -1.540667653e+00 4.08 -1.501350751e+00 4.10 -1.463213146e+00 4.12 -1.426149887e+00 4.14 -1.390076397e+00 4.16 -1.354925578e+00 4.18 -1.320644748e+00 4.20 -1.287192649e+00 4.22 -1.254536737e+00 4.24 -1.222650861e+00 4.26 -1.191513378e+00 4.28 -1.161105717e+00 4.30 -1.131411324e+00 4.32 -1.102414935e+00 4.34 -1.074102101e+00 4.36 -1.046458895e+00 4.38 -1.019471737e+00 4.40 -9.931273034e-01 4.42 -9.674124783e-01 4.44 -9.423143309e-01 4.46 -9.178201083e-01 4.48 -8.939172325e-01 4.50 -8.705933013e-01 4.52 -8.478360897e-01 4.54 -8.256335506e-01 4.56 -8.039738173e-01 4.58 -7.828452039e-01 4.60 -7.622362062e-01 4.62 -7.421355028e-01 4.64 -7.225319553e-01 4.66 -7.034146082e-01 4.68 -6.847726893e-01 4.70 -6.665956093e-01 4.72 -6.488729614e-01 4.74 -6.315945208e-01 4.76 -6.147502437e-01 4.78 -5.983302669e-01 4.80 -5.823249064e-01 4.82 -5.667246564e-01 4.84 -5.515201880e-01 4.86 -5.367023478e-01 4.88 -5.222621567e-01 4.90 -5.081908078e-01 4.92 -4.944796654e-01 4.94 -4.811202627e-01 4.96 -4.681043005e-01 4.98 -4.554236447e-01 5.00 -4.430703252e-01 5.02 -4.310365333e-01 5.04 -4.193146199e-01 5.06 -4.078970935e-01 5.08 -3.967766179e-01 5.10 -3.859460104e-01 5.12 -3.753847752e-01 5.14 -3.642030117e-01 5.16 -3.487904715e-01 5.18 -3.262569391e-01 5.20 -3.091097045e-01 5.22 -3.010006814e-01 5.24 -2.930920385e-01 5.26 -2.853792905e-01 5.28 -2.778580344e-01 5.30 -2.705239480e-01 5.32 -2.633727899e-01 5.34 -2.564003984e-01 5.36 -2.496026907e-01 5.38 -2.429756621e-01 5.40 -2.365153852e-01 5.42 -2.302180090e-01 5.44 -2.240797578e-01 5.46 -2.180969308e-01 5.48 -2.122659006e-01 5.50 -2.065831125e-01 5.52 -2.010450837e-01 5.54 -1.956484019e-01 5.56 -1.903897249e-01 5.58 -1.852657789e-01 5.60 -1.802733584e-01 5.62 -1.754093242e-01 5.64 -1.706706033e-01 5.66 -1.660541872e-01 5.68 -1.615571313e-01 5.70 -1.571765537e-01 5.72 -1.529096345e-01 5.74 -1.487536143e-01 5.76 -1.447057935e-01 5.78 -1.407635312e-01 5.80 -1.369242445e-01 5.82 -1.331854069e-01 5.84 -1.295445480e-01 5.86 -1.259992520e-01 5.88 -1.225471568e-01 5.90 -1.191859534e-01 5.92 -1.155805179e-01 5.94 -1.075939638e-01 5.96 -8.538797282e-02 5.98 -4.111441009e-02 6.00 -3.371847130e-23