# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Ta2Ti # 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 2022-05-24 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 2.886292777e+02 0.92 2.740732394e+02 0.94 2.601798071e+02 0.96 2.469204149e+02 0.98 2.342676880e+02 1.00 2.221953938e+02 1.02 2.106783954e+02 1.04 1.996926071e+02 1.06 1.892149509e+02 1.08 1.792233160e+02 1.10 1.696965190e+02 1.12 1.606142659e+02 1.14 1.519571155e+02 1.16 1.437064449e+02 1.18 1.358444157e+02 1.20 1.283539417e+02 1.22 1.212186583e+02 1.24 1.144228924e+02 1.26 1.079516344e+02 1.28 1.017905107e+02 1.30 9.592575743e+01 1.32 9.034419536e+01 1.34 8.503320578e+01 1.36 7.998070735e+01 1.38 7.517513387e+01 1.40 7.060541293e+01 1.42 6.626094552e+01 1.44 6.213158637e+01 1.46 5.820762511e+01 1.48 5.447976825e+01 1.50 5.093912181e+01 1.52 4.757717472e+01 1.54 4.438578286e+01 1.56 4.135715377e+01 1.58 3.848383200e+01 1.60 3.575868498e+01 1.62 3.317488956e+01 1.64 3.072591904e+01 1.66 2.840553077e+01 1.68 2.620775422e+01 1.70 2.412687957e+01 1.72 2.215744671e+01 1.74 2.029423481e+01 1.76 1.853225216e+01 1.78 1.686672657e+01 1.80 1.529309606e+01 1.82 1.380700000e+01 1.84 1.240427057e+01 1.86 1.108092462e+01 1.88 9.833155811e+00 1.90 8.657327115e+00 1.92 7.549963616e+00 1.94 6.507745604e+00 1.96 5.527501965e+00 1.98 4.606203836e+00 2.00 3.740958516e+00 2.02 2.929003654e+00 2.04 2.167701651e+00 2.06 1.454534307e+00 2.08 7.870976959e-01 2.10 1.630972407e-01 2.12 -4.196569964e-01 2.14 -9.632548296e-01 2.16 -1.469690282e+00 2.18 -1.940865728e+00 2.20 -2.378595869e+00 2.22 -2.784611543e+00 2.24 -3.160563369e+00 2.26 -3.508025244e+00 2.28 -3.828497690e+00 2.30 -4.123411064e+00 2.32 -4.394128626e+00 2.34 -4.641949486e+00 2.36 -4.868111421e+00 2.38 -5.073793576e+00 2.40 -5.260119045e+00 2.42 -5.428157354e+00 2.44 -5.578926830e+00 2.46 -5.713399313e+00 2.48 -5.832672542e+00 2.50 -5.937824950e+00 2.52 -6.028742048e+00 2.54 -6.106789341e+00 2.56 -6.172722375e+00 2.58 -6.227259506e+00 2.60 -6.271083573e+00 2.62 -6.304843500e+00 2.64 -6.329155828e+00 2.66 -6.344606184e+00 2.68 -6.351750685e+00 2.70 -6.351117283e+00 2.72 -6.343207050e+00 2.74 -6.328495409e+00 2.76 -6.307433316e+00 2.78 -6.280448380e+00 2.80 -6.247945949e+00 2.82 -6.210310150e+00 2.84 -6.167893230e+00 2.86 -6.120985849e+00 2.88 -6.069857074e+00 2.90 -6.014766485e+00 2.92 -5.955964307e+00 2.94 -5.893691572e+00 2.96 -5.828180288e+00 2.98 -5.759653607e+00 3.00 -5.688326016e+00 3.02 -5.614403517e+00 3.04 -5.538083827e+00 3.06 -5.459556572e+00 3.08 -5.379003488e+00 3.10 -5.296598631e+00 3.12 -5.212508577e+00 3.14 -5.126892639e+00 3.16 -5.039903075e+00 3.18 -4.951685301e+00 3.20 -4.862378106e+00 3.22 -4.772113864e+00 3.24 -4.681018752e+00 3.26 -4.589212963e+00 3.28 -4.496810920e+00 3.30 -4.403921492e+00 3.32 -4.310648206e+00 3.34 -4.217089460e+00 3.36 -4.123338733e+00 3.38 -4.029484799e+00 3.40 -3.935611932e+00 3.42 -3.841800117e+00 3.44 -3.748125253e+00 3.46 -3.654659358e+00 3.48 -3.561470769e+00 3.50 -3.468624345e+00 3.52 -3.376181659e+00 3.54 -3.284201194e+00 3.56 -3.192738535e+00 3.58 -3.101846552e+00 3.60 -3.011575586e+00 3.62 -2.921973626e+00 3.64 -2.833086482e+00 3.66 -2.744957955e+00 3.68 -2.657629996e+00 3.70 -2.571142862e+00 3.72 -2.485535266e+00 3.74 -2.400844513e+00 3.76 -2.317106630e+00 3.78 -2.234356488e+00 3.80 -2.152627913e+00 3.82 -2.071953780e+00 3.84 -1.992366102e+00 3.86 -1.913896100e+00 3.88 -1.836574261e+00 3.90 -1.760430385e+00 3.92 -1.685493606e+00 3.94 -1.611792410e+00 3.96 -1.539354626e+00 3.98 -1.468207407e+00 4.00 -1.398377191e+00 4.02 -1.329889647e+00 4.04 -1.262769603e+00 4.06 -1.197040961e+00 4.08 -1.132726600e+00 4.10 -1.069848258e+00 4.12 -1.008426411e+00 4.14 -9.484801367e-01 4.16 -8.900269771e-01 4.18 -8.330827888e-01 4.20 -7.776615967e-01 4.22 -7.237754454e-01 4.24 -6.714342548e-01 4.26 -6.197889628e-01 4.28 -5.519946798e-01 4.30 -4.261198905e-01 4.32 -2.462092118e-01 4.34 -1.763190498e-01 4.36 -1.459681286e-01 4.38 -1.167750750e-01 4.40 -8.871790276e-02 4.42 -6.177346887e-02 4.44 -3.591758768e-02 4.46 -1.112514812e-02 4.48 1.262976672e-02 4.50 3.537375848e-02 4.52 5.713399207e-02 4.54 7.793807498e-02 4.56 9.781393814e-02 4.58 1.167897195e-01 4.60 1.348936514e-01 4.62 1.521539517e-01 4.64 1.685987210e-01 4.66 1.842558453e-01 4.68 1.991529052e-01 4.70 2.133170921e-01 4.72 2.267751318e-01 4.74 2.395532164e-01 4.76 2.516769432e-01 4.78 2.631712620e-01 4.80 2.740604311e-01 4.82 2.843679800e-01 4.84 2.941166807e-01 4.86 3.033285261e-01 4.88 3.120247159e-01 4.90 3.202256487e-01 4.92 3.268103091e-01 4.94 3.169023326e-01 4.96 2.534578129e-01 4.98 1.118630047e-01 5.00 -1.771272447e-22 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00