# 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 = CoTi2 # 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 1.626567238e+02 0.90 1.536601623e+02 0.92 1.450996181e+02 0.94 1.369555140e+02 0.96 1.292091053e+02 0.98 1.218424459e+02 1.00 1.148383556e+02 1.02 1.081803892e+02 1.04 1.018528062e+02 1.06 9.584054231e+01 1.08 9.012918129e+01 1.10 8.470492869e+01 1.12 7.955458616e+01 1.14 7.466552686e+01 1.16 7.002567189e+01 1.18 6.562346767e+01 1.20 6.144786408e+01 1.22 5.748829363e+01 1.24 5.373465136e+01 1.26 5.017727558e+01 1.28 4.680692934e+01 1.30 4.361478268e+01 1.32 4.059239558e+01 1.34 3.773170155e+01 1.36 3.502499196e+01 1.38 3.246490093e+01 1.40 3.004439086e+01 1.42 2.775673854e+01 1.44 2.559552182e+01 1.46 2.355460680e+01 1.48 2.162813562e+01 1.50 1.981051460e+01 1.52 1.809640302e+01 1.54 1.648070228e+01 1.56 1.495854547e+01 1.58 1.352528745e+01 1.60 1.217649528e+01 1.62 1.090793906e+01 1.64 9.715583174e+00 1.66 8.595577821e+00 1.68 7.544250984e+00 1.70 6.558100676e+00 1.72 5.633787531e+00 1.74 4.768127696e+00 1.76 3.958086018e+00 1.78 3.200769519e+00 1.80 2.493421141e+00 1.82 1.833413760e+00 1.84 1.218244442e+00 1.86 6.455289477e-01 1.88 1.129964629e-01 1.90 -3.815154429e-01 1.92 -8.400656448e-01 1.94 -1.264614092e+00 1.96 -1.657026233e+00 1.98 -2.019077261e+00 2.00 -2.352456171e+00 2.02 -2.658769644e+00 2.04 -2.939545770e+00 2.06 -3.196237610e+00 2.08 -3.430226600e+00 2.10 -3.642825808e+00 2.12 -3.835283068e+00 2.14 -4.008783953e+00 2.16 -4.164454636e+00 2.18 -4.303364623e+00 2.20 -4.426529362e+00 2.22 -4.534912748e+00 2.24 -4.629429510e+00 2.26 -4.710947501e+00 2.28 -4.780289880e+00 2.30 -4.838237204e+00 2.32 -4.885529423e+00 2.34 -4.922867797e+00 2.36 -4.950916715e+00 2.38 -4.970305441e+00 2.40 -4.981629784e+00 2.42 -4.985453689e+00 2.44 -4.982310759e+00 2.46 -4.972705711e+00 2.48 -4.957115765e+00 2.50 -4.935991968e+00 2.52 -4.909760467e+00 2.54 -4.878823712e+00 2.56 -4.843561618e+00 2.58 -4.804332664e+00 2.60 -4.761474948e+00 2.62 -4.715307193e+00 2.64 -4.666129704e+00 2.66 -4.614225284e+00 2.68 -4.559860112e+00 2.70 -4.503284570e+00 2.72 -4.444734042e+00 2.74 -4.384429672e+00 2.76 -4.322579087e+00 2.78 -4.259377086e+00 2.80 -4.195006300e+00 2.82 -4.129637814e+00 2.84 -4.063431770e+00 2.86 -3.996537935e+00 2.88 -3.929096242e+00 2.90 -3.861237308e+00 2.92 -3.793082946e+00 2.94 -3.724746590e+00 2.96 -3.656333719e+00 2.98 -3.587942422e+00 3.00 -3.519663671e+00 3.02 -3.451581750e+00 3.04 -3.383774616e+00 3.06 -3.316314251e+00 3.08 -3.249266996e+00 3.10 -3.182693862e+00 3.12 -3.116650835e+00 3.14 -3.051189162e+00 3.16 -2.986355617e+00 3.18 -2.922192766e+00 3.20 -2.858739208e+00 3.22 -2.796029809e+00 3.24 -2.734095925e+00 3.26 -2.672965610e+00 3.28 -2.612663815e+00 3.30 -2.553212583e+00 3.32 -2.494631220e+00 3.34 -2.436936474e+00 3.36 -2.380142691e+00 3.38 -2.324261971e+00 3.40 -2.269304313e+00 3.42 -2.215277752e+00 3.44 -2.162188492e+00 3.46 -2.110041025e+00 3.48 -2.058838253e+00 3.50 -2.008581596e+00 3.52 -1.959271097e+00 3.54 -1.910905522e+00 3.56 -1.863482455e+00 3.58 -1.816998382e+00 3.60 -1.771448781e+00 3.62 -1.726828194e+00 3.64 -1.683130310e+00 3.66 -1.640348027e+00 3.68 -1.598473525e+00 3.70 -1.557498324e+00 3.72 -1.517413346e+00 3.74 -1.478208969e+00 3.76 -1.439875080e+00 3.78 -1.402401124e+00 3.80 -1.365776150e+00 3.82 -1.329988856e+00 3.84 -1.295027626e+00 3.86 -1.260880572e+00 3.88 -1.227535569e+00 3.90 -1.194980287e+00 3.92 -1.163202227e+00 3.94 -1.132188742e+00 3.96 -1.101927073e+00 3.98 -1.072404372e+00 4.00 -1.043607723e+00 4.02 -1.015524166e+00 4.04 -9.881407212e-01 4.06 -9.614444031e-01 4.08 -9.353451091e-01 4.10 -9.033975463e-01 4.12 -8.335251248e-01 4.14 -6.599153462e-01 4.16 -4.605470964e-01 4.18 -4.464101018e-01 4.20 -4.326488490e-01 4.22 -4.192547124e-01 4.24 -4.062191723e-01 4.26 -3.935338187e-01 4.28 -3.811903557e-01 4.30 -3.691806055e-01 4.32 -3.574965110e-01 4.34 -3.461301390e-01 4.36 -3.350736825e-01 4.38 -3.243194631e-01 4.40 -3.138599323e-01 4.42 -3.036876735e-01 4.44 -2.937954028e-01 4.46 -2.841759701e-01 4.48 -2.748223599e-01 4.50 -2.657276914e-01 4.52 -2.568852193e-01 4.54 -2.482883337e-01 4.56 -2.399305597e-01 4.58 -2.318055576e-01 4.60 -2.239071223e-01 4.62 -2.162291830e-01 4.64 -2.087658021e-01 4.66 -2.015111752e-01 4.68 -1.944596296e-01 4.70 -1.876056237e-01 4.72 -1.809394479e-01 4.74 -1.743442100e-01 4.76 -1.638482359e-01 4.78 -1.189559108e-01 4.80 -2.332269459e-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