# 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 = NbV2 # 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 1.246415793e+02 1.06 1.175223973e+02 1.08 1.107600242e+02 1.10 1.043373868e+02 1.12 9.823822220e+01 1.14 9.244703831e+01 1.16 8.694907721e+01 1.18 8.173027992e+01 1.20 7.677725292e+01 1.22 7.207723635e+01 1.24 6.761807375e+01 1.26 6.338818331e+01 1.28 5.937653046e+01 1.30 5.557260183e+01 1.32 5.196638050e+01 1.34 4.854832239e+01 1.36 4.530933386e+01 1.38 4.224075032e+01 1.40 3.933431598e+01 1.42 3.658216446e+01 1.44 3.397680042e+01 1.46 3.151108203e+01 1.48 2.917820431e+01 1.50 2.697168326e+01 1.52 2.488534073e+01 1.54 2.291329006e+01 1.56 2.104992238e+01 1.58 1.928989353e+01 1.60 1.762811169e+01 1.62 1.605972554e+01 1.64 1.458011295e+01 1.66 1.318487030e+01 1.68 1.186980226e+01 1.70 1.063091202e+01 1.72 9.464392032e+00 1.74 8.366615193e+00 1.76 7.334126397e+00 1.78 6.363634537e+00 1.80 5.452004851e+00 1.82 4.596251644e+00 1.84 3.793531352e+00 1.86 3.041135923e+00 1.88 2.336486519e+00 1.90 1.677127508e+00 1.92 1.060720740e+00 1.94 4.850400890e-01 1.96 -5.203374615e-02 1.98 -5.525182003e-01 2.00 -1.018333568e+00 2.02 -1.451307508e+00 2.04 -1.853179338e+00 2.06 -2.225604129e+00 2.08 -2.570156608e+00 2.10 -2.888334878e+00 2.12 -3.181563966e+00 2.14 -3.451199204e+00 2.16 -3.698529454e+00 2.18 -3.924780179e+00 2.20 -4.131116375e+00 2.22 -4.318645361e+00 2.24 -4.488419445e+00 2.26 -4.641438459e+00 2.28 -4.778652175e+00 2.30 -4.900962617e+00 2.32 -5.009226251e+00 2.34 -5.104256082e+00 2.36 -5.186823648e+00 2.38 -5.257660917e+00 2.40 -5.317462103e+00 2.42 -5.366885387e+00 2.44 -5.406554559e+00 2.46 -5.437060584e+00 2.48 -5.458963090e+00 2.50 -5.472791788e+00 2.52 -5.479047825e+00 2.54 -5.478205066e+00 2.56 -5.470711327e+00 2.58 -5.456989540e+00 2.60 -5.437438871e+00 2.62 -5.412435783e+00 2.64 -5.382335060e+00 2.66 -5.347470781e+00 2.68 -5.308157258e+00 2.70 -5.264689949e+00 2.72 -5.217346329e+00 2.74 -5.166386754e+00 2.76 -5.112055297e+00 2.78 -5.054580590e+00 2.80 -4.994176654e+00 2.82 -4.931043750e+00 2.84 -4.865369247e+00 2.86 -4.797328526e+00 2.88 -4.727085931e+00 2.90 -4.654795785e+00 2.92 -4.580603480e+00 2.94 -4.504646667e+00 2.96 -4.427047228e+00 2.98 -4.347110750e+00 3.00 -4.263316144e+00 3.02 -4.180959777e+00 3.04 -4.097447205e+00 3.06 -4.012907108e+00 3.08 -3.927473472e+00 3.10 -3.841287775e+00 3.12 -3.754501116e+00 3.14 -3.667276170e+00 3.16 -3.579788834e+00 3.18 -3.492229397e+00 3.20 -3.404803040e+00 3.22 -3.317729490e+00 3.24 -3.231241643e+00 3.26 -3.145583004e+00 3.28 -3.061003886e+00 3.30 -2.977756357e+00 3.32 -2.896088090e+00 3.34 -2.816235350e+00 3.36 -2.738415524e+00 3.38 -2.662819682e+00 3.40 -2.589605726e+00 3.42 -2.518892708e+00 3.44 -2.450756827e+00 3.46 -2.385229501e+00 3.48 -2.322297724e+00 3.50 -2.261906728e+00 3.52 -2.203964731e+00 3.54 -2.148349388e+00 3.56 -2.094915404e+00 3.58 -2.043502707e+00 3.60 -1.993944549e+00 3.62 -1.946069282e+00 3.64 -1.898563096e+00 3.66 -1.846178016e+00 3.68 -1.796839695e+00 3.70 -1.754984264e+00 3.72 -1.714130753e+00 3.74 -1.674205001e+00 3.76 -1.635148080e+00 3.78 -1.596914139e+00 3.80 -1.559468033e+00 3.82 -1.522782980e+00 3.84 -1.486838415e+00 3.86 -1.451618179e+00 3.88 -1.417109064e+00 3.90 -1.383299729e+00 3.92 -1.350179929e+00 3.94 -1.317740011e+00 3.96 -1.285970590e+00 3.98 -1.254862373e+00 4.00 -1.224406066e+00 4.02 -1.194592326e+00 4.04 -1.165411752e+00 4.06 -1.136854885e+00 4.08 -1.108912217e+00 4.10 -1.081574199e+00 4.12 -1.054831257e+00 4.14 -1.028673799e+00 4.16 -1.003092229e+00 4.18 -9.780769548e-01 4.20 -9.536183985e-01 4.22 -9.297070055e-01 4.24 -9.063332528e-01 4.26 -8.834876566e-01 4.28 -8.611607800e-01 4.30 -8.393432393e-01 4.32 -8.180257109e-01 4.34 -7.971989367e-01 4.36 -7.768537297e-01 4.38 -7.569809793e-01 4.40 -7.375716554e-01 4.42 -7.186168134e-01 4.44 -7.001075973e-01 4.46 -6.820352441e-01 4.48 -6.643910865e-01 4.50 -6.471665562e-01 4.52 -6.303531865e-01 4.54 -6.139426145e-01 4.56 -5.979265836e-01 4.58 -5.822969452e-01 4.60 -5.670456606e-01 4.62 -5.521648022e-01 4.64 -5.376465550e-01 4.66 -5.234832173e-01 4.68 -5.096672022e-01 4.70 -4.961910378e-01 4.72 -4.830473677e-01 4.74 -4.702289520e-01 4.76 -4.577286669e-01 4.78 -4.455395050e-01 4.80 -4.336545755e-01 4.82 -4.220671040e-01 4.84 -4.107704319e-01 4.86 -3.997580165e-01 4.88 -3.890234303e-01 4.90 -3.785603606e-01 4.92 -3.683626088e-01 4.94 -3.584240895e-01 4.96 -3.487388302e-01 4.98 -3.393009700e-01 5.00 -3.301047589e-01 5.02 -3.211445568e-01 5.04 -3.124148325e-01 5.06 -3.039101624e-01 5.08 -2.956252299e-01 5.10 -2.875548235e-01 5.12 -2.796820584e-01 5.14 -2.712230642e-01 5.16 -2.589510008e-01 5.18 -2.401789794e-01 5.20 -2.260414424e-01 5.22 -2.199766073e-01 5.24 -2.140656912e-01 5.26 -2.083051257e-01 5.28 -2.026914116e-01 5.30 -1.972211181e-01 5.32 -1.918908822e-01 5.34 -1.866974076e-01 5.36 -1.816374642e-01 5.38 -1.767078869e-01 5.40 -1.719055753e-01 5.42 -1.672274921e-01 5.44 -1.626706632e-01 5.46 -1.582321757e-01 5.48 -1.539091780e-01 5.50 -1.496988782e-01 5.52 -1.455985438e-01 5.54 -1.416055003e-01 5.56 -1.377171305e-01 5.58 -1.339308737e-01 5.60 -1.302442246e-01 5.62 -1.266547324e-01 5.64 -1.231600001e-01 5.66 -1.197576835e-01 5.68 -1.164454902e-01 5.70 -1.132211788e-01 5.72 -1.100825578e-01 5.74 -1.070274853e-01 5.76 -1.040538673e-01 5.78 -1.011596575e-01 5.80 -9.834285604e-02 5.82 -9.560150877e-02 5.84 -9.293370644e-02 5.86 -9.033758374e-02 5.88 -8.781131857e-02 5.90 -8.535313113e-02 5.92 -8.270271323e-02 5.94 -7.665773355e-02 5.96 -5.978033053e-02 5.98 -2.723425711e-02 6.00 -4.214184545e-24