# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Kim-Y-M-Lee-B-J--Ti-N # implementation = 2008--Kim-Y-M--Ti-N--LAMMPS--ipr1 # composition = NTi2 # 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 2.006372521e+02 0.88 1.872139494e+02 0.90 1.746596182e+02 0.92 1.629286598e+02 0.94 1.519734017e+02 0.96 1.417452260e+02 0.98 1.321955638e+02 1.00 1.232767501e+02 1.02 1.149427339e+02 1.04 1.071496381e+02 1.06 9.985617255e+01 1.08 9.302390670e+01 1.10 8.661741359e+01 1.12 8.060430289e+01 1.14 7.495516144e+01 1.16 6.964342180e+01 1.18 6.464517869e+01 1.20 5.993897145e+01 1.22 5.550554857e+01 1.24 5.132762732e+01 1.26 4.738965868e+01 1.28 4.367760501e+01 1.30 4.017873544e+01 1.32 3.688144175e+01 1.34 3.377507601e+01 1.36 3.084980976e+01 1.38 2.809651387e+01 1.40 2.550665741e+01 1.42 2.307222364e+01 1.44 2.078564092e+01 1.46 1.863972673e+01 1.48 1.662764252e+01 1.50 1.474285779e+01 1.52 1.297912156e+01 1.54 1.133044002e+01 1.56 9.791058913e+00 1.58 8.355449747e+00 1.60 7.018298890e+00 1.62 5.774498878e+00 1.64 4.619141347e+00 1.66 3.547511128e+00 1.68 2.555081147e+00 1.70 1.637507865e+00 1.72 7.906270315e-01 1.74 1.044961324e-02 1.76 -7.068422211e-01 1.78 -1.364899127e+00 1.80 -1.967208679e+00 1.82 -2.517099552e+00 1.84 -3.017745810e+00 1.86 -3.472171287e+00 1.88 -3.883254078e+00 1.90 -4.253731096e+00 1.92 -4.586202701e+00 1.94 -4.883137376e+00 1.96 -5.146876424e+00 1.98 -5.379638672e+00 2.00 -5.583525164e+00 2.02 -5.760523818e+00 2.04 -5.912514046e+00 2.06 -6.041271297e+00 2.08 -6.148471537e+00 2.10 -6.235695633e+00 2.12 -6.304433649e+00 2.14 -6.356089020e+00 2.16 -6.391982634e+00 2.18 -6.413356777e+00 2.20 -6.421378967e+00 2.22 -6.417145653e+00 2.24 -6.401685796e+00 2.26 -6.375964312e+00 2.28 -6.340885386e+00 2.30 -6.297295659e+00 2.32 -6.245987290e+00 2.34 -6.187700877e+00 2.36 -6.123128272e+00 2.38 -6.052915255e+00 2.40 -5.977664100e+00 2.42 -5.897936022e+00 2.44 -5.814253498e+00 2.46 -5.727102500e+00 2.48 -5.636934598e+00 2.50 -5.544168970e+00 2.52 -5.449194318e+00 2.54 -5.352370673e+00 2.56 -5.254031118e+00 2.58 -5.154483422e+00 2.60 -5.054011581e+00 2.62 -4.952877284e+00 2.64 -4.851321301e+00 2.66 -4.749564790e+00 2.68 -4.647810540e+00 2.70 -4.546244140e+00 2.72 -4.445035087e+00 2.74 -4.344337830e+00 2.76 -4.244292879e+00 2.78 -4.145140338e+00 2.80 -4.047668128e+00 2.82 -3.951266220e+00 2.84 -3.854841171e+00 2.86 -3.759600223e+00 2.88 -3.665616417e+00 2.90 -3.572954264e+00 2.92 -3.481670344e+00 2.94 -3.391813886e+00 2.96 -3.303427292e+00 2.98 -3.216546647e+00 3.00 -3.131202189e+00 3.02 -3.047418750e+00 3.04 -2.965216173e+00 3.06 -2.884609699e+00 3.08 -2.805610334e+00 3.10 -2.728225187e+00 3.12 -2.652457795e+00 3.14 -2.578308416e+00 3.16 -2.505774312e+00 3.18 -2.434850008e+00 3.20 -2.365527542e+00 3.22 -2.297796683e+00 3.24 -2.231645153e+00 3.26 -2.167058819e+00 3.28 -2.104021883e+00 3.30 -2.042517048e+00 3.32 -1.982525685e+00 3.34 -1.924027974e+00 3.36 -1.867003051e+00 3.38 -1.811429131e+00 3.40 -1.757283627e+00 3.42 -1.704543265e+00 3.44 -1.653184182e+00 3.46 -1.603182023e+00 3.48 -1.554512029e+00 3.50 -1.507149114e+00 3.52 -1.461067947e+00 3.54 -1.416243012e+00 3.56 -1.372648679e+00 3.58 -1.330259258e+00 3.60 -1.289049051e+00 3.62 -1.248992407e+00 3.64 -1.210063758e+00 3.66 -1.172237669e+00 3.68 -1.135488868e+00 3.70 -1.099792282e+00 3.72 -1.065123070e+00 3.74 -1.031456649e+00 3.76 -9.987687161e-01 3.78 -9.670352770e-01 3.80 -9.362326618e-01 3.82 -9.063375445e-01 3.84 -8.773269590e-01 3.86 -8.491783136e-01 3.88 -8.218694030e-01 3.90 -7.953775206e-01 3.92 -7.662112978e-01 3.94 -7.027072575e-01 3.96 -5.285103560e-01 3.98 -2.002663088e-01 4.00 -1.636801820e-01 4.02 -1.530123039e-01 4.04 -1.427706323e-01 4.06 -1.329394828e-01 4.08 -1.235037219e-01 4.10 -1.144487568e-01 4.12 -1.057605266e-01 4.14 -9.742549193e-02 4.16 -8.943062564e-02 4.18 -8.176340340e-02 4.20 -7.441179403e-02 4.22 -6.736424997e-02 4.24 -6.060969771e-02 4.26 -5.413752814e-02 4.28 -4.793758679e-02 4.30 -4.200016387e-02 4.32 -3.631598414e-02 4.34 -3.087619647e-02 4.36 -2.567236302e-02 4.38 -2.069644801e-02 4.40 -1.594080602e-02 4.42 -1.139816960e-02 4.44 -7.061636364e-03 4.46 -2.924655169e-03 4.48 1.018988377e-03 4.50 4.775187348e-03 4.52 7.610639168e-03 4.54 3.722481698e-04 4.56 -3.384097764e-02 4.58 -7.116932601e-02 4.60 -1.902826463e-22 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 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