# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Oh-S-H-Seol-D-Lee-B-J--Co-Ti # implementation = 2020--Oh-S-H--Co-Ti--LAMMPS--ipr1 # composition = Co2Ti # 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 1.871532979e+02 0.90 1.761064355e+02 0.92 1.656469623e+02 0.94 1.557452088e+02 0.96 1.463729669e+02 0.98 1.375034183e+02 1.00 1.291110669e+02 1.02 1.211716735e+02 1.04 1.136621952e+02 1.06 1.065607262e+02 1.08 9.984644279e+01 1.10 9.349955045e+01 1.12 8.750123351e+01 1.14 8.183360752e+01 1.16 7.647967378e+01 1.18 7.142327622e+01 1.20 6.664906025e+01 1.22 6.214243371e+01 1.24 5.788952970e+01 1.26 5.387717122e+01 1.28 5.009283754e+01 1.30 4.652463213e+01 1.32 4.316125228e+01 1.34 3.999196009e+01 1.36 3.700655489e+01 1.38 3.419534705e+01 1.40 3.154913294e+01 1.42 2.905917125e+01 1.44 2.671716035e+01 1.46 2.451521677e+01 1.48 2.244585477e+01 1.50 2.050196682e+01 1.52 1.867680505e+01 1.54 1.696396368e+01 1.56 1.535736214e+01 1.58 1.385122916e+01 1.60 1.244008753e+01 1.62 1.111873964e+01 1.64 9.882253719e+00 1.66 8.725950712e+00 1.68 7.645391818e+00 1.70 6.636366626e+00 1.72 5.694881818e+00 1.74 4.817150423e+00 1.76 3.999581595e+00 1.78 3.238770876e+00 1.80 2.531490941e+00 1.82 1.874682789e+00 1.84 1.265447359e+00 1.86 7.010375546e-01 1.88 1.788506554e-01 1.90 -3.035789025e-01 1.92 -7.485863917e-01 1.94 -1.158383331e+00 1.96 -1.535063700e+00 1.98 -1.880609853e+00 2.00 -2.196898141e+00 2.02 -2.485704262e+00 2.04 -2.748708353e+00 2.06 -2.987499825e+00 2.08 -3.203581968e+00 2.10 -3.398376331e+00 2.12 -3.573226876e+00 2.14 -3.729403945e+00 2.16 -3.868108021e+00 2.18 -3.990473305e+00 2.20 -4.097571119e+00 2.22 -4.190413142e+00 2.24 -4.269954482e+00 2.26 -4.337096602e+00 2.28 -4.392690097e+00 2.30 -4.437537332e+00 2.32 -4.472394955e+00 2.34 -4.497976282e+00 2.36 -4.514977711e+00 2.38 -4.525722245e+00 2.40 -4.532586116e+00 2.42 -4.527139558e+00 2.44 -4.515417010e+00 2.46 -4.497915466e+00 2.48 -4.475102257e+00 2.50 -4.447416638e+00 2.52 -4.415271284e+00 2.54 -4.379053722e+00 2.56 -4.339127683e+00 2.58 -4.295834389e+00 2.60 -4.249493774e+00 2.62 -4.200405642e+00 2.64 -4.148850768e+00 2.66 -4.095091940e+00 2.68 -4.039374953e+00 2.70 -3.981929544e+00 2.72 -3.922970288e+00 2.74 -3.862697438e+00 2.76 -3.801297733e+00 2.78 -3.738945156e+00 2.80 -3.675801653e+00 2.82 -3.612017819e+00 2.84 -3.547733546e+00 2.86 -3.483078637e+00 2.88 -3.418173387e+00 2.90 -3.353131264e+00 2.92 -3.288073812e+00 2.94 -3.223089877e+00 2.96 -3.158212982e+00 2.98 -3.093562961e+00 3.00 -3.029213681e+00 3.02 -2.965232802e+00 3.04 -2.901682150e+00 3.06 -2.838618078e+00 3.08 -2.776091800e+00 3.10 -2.714149710e+00 3.12 -2.652833683e+00 3.14 -2.592181365e+00 3.16 -2.532226435e+00 3.18 -2.472998863e+00 3.20 -2.414525155e+00 3.22 -2.356828571e+00 3.24 -2.299929348e+00 3.26 -2.243844900e+00 3.28 -2.188590008e+00 3.30 -2.134177003e+00 3.32 -2.080615933e+00 3.34 -2.027914729e+00 3.36 -1.976079353e+00 3.38 -1.925113941e+00 3.40 -1.875020938e+00 3.42 -1.825801228e+00 3.44 -1.777454248e+00 3.46 -1.729978107e+00 3.48 -1.683369688e+00 3.50 -1.637624746e+00 3.52 -1.592738010e+00 3.54 -1.548703261e+00 3.56 -1.505513423e+00 3.58 -1.463160638e+00 3.60 -1.421636339e+00 3.62 -1.380931321e+00 3.64 -1.341035803e+00 3.66 -1.301939492e+00 3.68 -1.263631637e+00 3.70 -1.226101085e+00 3.72 -1.189336332e+00 3.74 -1.153325565e+00 3.76 -1.118056714e+00 3.78 -1.083517487e+00 3.80 -1.049695412e+00 3.82 -1.016577875e+00 3.84 -9.841521489e-01 3.86 -9.524054324e-01 3.88 -9.213248753e-01 3.90 -8.908976089e-01 3.92 -8.611107721e-01 3.94 -8.319515362e-01 3.96 -8.034071287e-01 3.98 -7.754648553e-01 4.00 -7.481121201e-01 4.02 -7.213364460e-01 4.04 -6.951254923e-01 4.06 -6.694670725e-01 4.08 -6.443495539e-01 4.10 -6.197767334e-01 4.12 -5.952892255e-01 4.14 -5.665907961e-01 4.16 -5.358238602e-01 4.18 -5.133219946e-01 4.20 -4.912813907e-01 4.22 -4.696944447e-01 4.24 -4.485537531e-01 4.26 -4.278521215e-01 4.28 -4.075825740e-01 4.30 -3.877383599e-01 4.32 -3.683129608e-01 4.34 -3.493000966e-01 4.36 -3.306937297e-01 4.38 -3.124880695e-01 4.40 -2.946775748e-01 4.42 -2.772569561e-01 4.44 -2.602211758e-01 4.46 -2.435654486e-01 4.48 -2.272852393e-01 4.50 -2.113762606e-01 4.52 -1.958344688e-01 4.54 -1.806560593e-01 4.56 -1.658374595e-01 4.58 -1.513753213e-01 4.60 -1.372665121e-01 4.62 -1.235081042e-01 4.64 -1.100973631e-01 4.66 -9.703173434e-02 4.68 -8.430882890e-02 4.70 -7.192640757e-02 4.72 -5.994155384e-02 4.74 -4.944042792e-02 4.76 -4.300003997e-02 4.78 -3.423316918e-02 4.80 -2.335276398e-22 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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