# 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 = VZr2 # 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 1.370737149e+02 1.06 1.301858793e+02 1.08 1.236084418e+02 1.10 1.173275146e+02 1.12 1.113298647e+02 1.14 1.056028799e+02 1.16 1.001345373e+02 1.18 9.491337353e+01 1.20 8.992845661e+01 1.22 8.516935897e+01 1.24 8.062613240e+01 1.26 7.628928418e+01 1.28 7.214975445e+01 1.30 6.819889493e+01 1.32 6.442844867e+01 1.34 6.083053096e+01 1.36 5.739761124e+01 1.38 5.412249592e+01 1.40 5.099831225e+01 1.42 4.801849284e+01 1.44 4.517676121e+01 1.46 4.246711789e+01 1.48 3.988382745e+01 1.50 3.742140600e+01 1.52 3.507460951e+01 1.54 3.283842262e+01 1.56 3.070804806e+01 1.58 2.867889660e+01 1.60 2.674657756e+01 1.62 2.490688968e+01 1.64 2.315581260e+01 1.66 2.148949863e+01 1.68 1.990426501e+01 1.70 1.839658655e+01 1.72 1.696308856e+01 1.74 1.560054019e+01 1.76 1.430584813e+01 1.78 1.307605048e+01 1.80 1.190831106e+01 1.82 1.079991388e+01 1.84 9.748257969e+00 1.86 8.750852353e+00 1.88 7.805311344e+00 1.90 6.909350006e+00 1.92 6.060779849e+00 1.94 5.257504714e+00 1.96 4.497516855e+00 1.98 3.778893187e+00 2.00 3.099791720e+00 2.02 2.458448137e+00 2.04 1.853172546e+00 2.06 1.282346350e+00 2.08 7.444192870e-01 2.10 2.379065754e-01 2.12 -2.386137993e-01 2.14 -6.865036889e-01 2.16 -1.107067264e+00 2.18 -1.501553395e+00 2.20 -1.871157929e+00 2.22 -2.217025864e+00 2.24 -2.540253434e+00 2.26 -2.841890106e+00 2.28 -3.122940487e+00 2.30 -3.384366158e+00 2.32 -3.627087420e+00 2.34 -3.851984977e+00 2.36 -4.059901540e+00 2.38 -4.251643375e+00 2.40 -4.427981770e+00 2.42 -4.589654461e+00 2.44 -4.737366980e+00 2.46 -4.871793966e+00 2.48 -4.993580405e+00 2.50 -5.103342837e+00 2.52 -5.201670499e+00 2.54 -5.289126434e+00 2.56 -5.366248021e+00 2.58 -5.433298081e+00 2.60 -5.490435101e+00 2.62 -5.539617500e+00 2.64 -5.580381798e+00 2.66 -5.613154991e+00 2.68 -5.638344492e+00 2.70 -5.656338933e+00 2.72 -5.667508957e+00 2.74 -5.672207967e+00 2.76 -5.670772866e+00 2.78 -5.663524759e+00 2.80 -5.650769648e+00 2.82 -5.632799096e+00 2.84 -5.609890882e+00 2.86 -5.582309634e+00 2.88 -5.550307451e+00 2.90 -5.514124510e+00 2.92 -5.473989667e+00 2.94 -5.430121037e+00 2.96 -5.382726580e+00 2.98 -5.332004671e+00 3.00 -5.278144664e+00 3.02 -5.221327459e+00 3.04 -5.161726054e+00 3.06 -5.099506108e+00 3.08 -5.034826487e+00 3.10 -4.967839819e+00 3.12 -4.898693043e+00 3.14 -4.827527950e+00 3.16 -4.754481730e+00 3.18 -4.679687504e+00 3.20 -4.603274854e+00 3.22 -4.525370339e+00 3.24 -4.446098005e+00 3.26 -4.365579866e+00 3.28 -4.283936373e+00 3.30 -4.201286854e+00 3.32 -4.117749914e+00 3.34 -4.033443807e+00 3.36 -3.948486752e+00 3.38 -3.862997205e+00 3.40 -3.777094062e+00 3.42 -3.690896803e+00 3.44 -3.604525557e+00 3.46 -3.518101093e+00 3.48 -3.431744720e+00 3.50 -3.345578103e+00 3.52 -3.259722993e+00 3.54 -3.174300859e+00 3.56 -3.089432439e+00 3.58 -3.005237203e+00 3.60 -2.921832745e+00 3.62 -2.839326021e+00 3.64 -2.756180038e+00 3.66 -2.665161485e+00 3.68 -2.577870894e+00 3.70 -2.501028209e+00 3.72 -2.425558885e+00 3.74 -2.351548374e+00 3.76 -2.279074221e+00 3.78 -2.208205467e+00 3.80 -2.139002129e+00 3.82 -2.071514793e+00 3.84 -2.005784336e+00 3.86 -1.941841763e+00 3.88 -1.879708195e+00 3.90 -1.819394981e+00 3.92 -1.760903954e+00 3.94 -1.704227809e+00 3.96 -1.649350607e+00 3.98 -1.596248377e+00 4.00 -1.544889817e+00 4.02 -1.495237065e+00 4.04 -1.447246528e+00 4.06 -1.400869742e+00 4.08 -1.356054261e+00 4.10 -1.312744533e+00 4.12 -1.270882762e+00 4.14 -1.230409739e+00 4.16 -1.191265621e+00 4.18 -1.153390649e+00 4.20 -1.116725800e+00 4.22 -1.081213360e+00 4.24 -1.046797413e+00 4.26 -1.013424257e+00 4.28 -9.810427231e-01 4.30 -9.496044241e-01 4.32 -9.190639191e-01 4.34 -8.893788097e-01 4.36 -8.605097683e-01 4.38 -8.324205095e-01 4.40 -8.050777106e-01 4.42 -7.784508905e-01 4.44 -7.525122553e-01 4.46 -7.272365182e-01 4.48 -7.026007030e-01 4.50 -6.785839366e-01 4.52 -6.551672378e-01 4.54 -6.323333089e-01 4.56 -6.100663328e-01 4.58 -5.883517814e-01 4.60 -5.671762373e-01 4.62 -5.465272298e-01 4.64 -5.263930889e-01 4.66 -5.067628151e-01 4.68 -4.876259667e-01 4.70 -4.689725632e-01 4.72 -4.507930035e-01 4.74 -4.330779989e-01 4.76 -4.158185177e-01 4.78 -3.990057413e-01 4.80 -3.826310301e-01 4.82 -3.666858961e-01 4.84 -3.511619838e-01 4.86 -3.360510549e-01 4.88 -3.213449784e-01 4.90 -3.070357233e-01 4.92 -2.931153542e-01 4.94 -2.795760289e-01 4.96 -2.664099968e-01 4.98 -2.536095986e-01 5.00 -2.411672669e-01 5.02 -2.290755268e-01 5.04 -2.173269967e-01 5.06 -2.059143893e-01 5.08 -1.948305131e-01 5.10 -1.840682729e-01 5.12 -1.736799724e-01 5.14 -1.677956303e-01 5.16 -1.850056494e-01 5.18 -2.443855400e-01 5.20 -2.834372843e-01 5.22 -2.763345694e-01 5.24 -2.693900047e-01 5.26 -2.626006783e-01 5.28 -2.559637088e-01 5.30 -2.494762460e-01 5.32 -2.431354722e-01 5.34 -2.369386020e-01 5.36 -2.308828834e-01 5.38 -2.249655979e-01 5.40 -2.191840614e-01 5.42 -2.135356241e-01 5.44 -2.080176711e-01 5.46 -2.026276225e-01 5.48 -1.973629337e-01 5.50 -1.922210959e-01 5.52 -1.871996356e-01 5.54 -1.822961154e-01 5.56 -1.775081336e-01 5.58 -1.728333244e-01 5.60 -1.682693580e-01 5.62 -1.638139403e-01 5.64 -1.594648133e-01 5.66 -1.552197546e-01 5.68 -1.510765774e-01 5.70 -1.470331305e-01 5.72 -1.430872980e-01 5.74 -1.392369994e-01 5.76 -1.354801889e-01 5.78 -1.318148557e-01 5.80 -1.282390234e-01 5.82 -1.247507501e-01 5.84 -1.213481276e-01 5.86 -1.180292820e-01 5.88 -1.147923723e-01 5.90 -1.116355910e-01 5.92 -1.084514866e-01 5.94 -1.038877976e-01 5.96 -9.317663075e-02 5.98 -6.131417471e-02 6.00 -1.549974779e-22