# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Tseplyaev-V-I-Starikov-S-V--U-N # implementation = 2016--Tseplyaev-V-I--U-N--LAMMPS--ipr1 # composition = N2U # 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 nan 0.92 nan 0.94 nan 0.96 5.538602949e+02 0.98 4.506879745e+02 1.00 3.693995124e+02 1.02 3.050868991e+02 1.04 2.539992228e+02 1.06 2.130888258e+02 1.08 1.801878804e+02 1.10 1.536027490e+02 1.12 1.320098225e+02 1.14 1.143127656e+02 1.16 9.965856431e+01 1.18 8.740099530e+01 1.20 7.711371689e+01 1.22 6.845130399e+01 1.24 6.078002086e+01 1.26 5.492704338e+01 1.28 4.991872925e+01 1.30 4.545445907e+01 1.32 4.146169150e+01 1.34 3.794724274e+01 1.36 3.486346649e+01 1.38 3.214636473e+01 1.40 2.970577927e+01 1.42 2.748175254e+01 1.44 2.542249783e+01 1.46 2.333652560e+01 1.48 2.150779356e+01 1.50 1.974474244e+01 1.52 1.806092143e+01 1.54 1.647916489e+01 1.56 1.499523407e+01 1.58 1.359470499e+01 1.60 1.225487701e+01 1.62 1.095876182e+01 1.64 9.697484488e+00 1.66 8.468296999e+00 1.68 7.267651511e+00 1.70 6.097072450e+00 1.72 4.975642452e+00 1.74 3.864380422e+00 1.76 2.867788819e+00 1.78 1.925869050e+00 1.80 1.045978763e+00 1.82 2.355692648e-01 1.84 -6.646245379e-01 1.86 -1.819695962e+00 1.88 -2.790089731e+00 1.90 -3.609695599e+00 1.92 -4.318788933e+00 1.94 -4.933678915e+00 1.96 -5.466570790e+00 1.98 -5.930606162e+00 2.00 -6.334638541e+00 2.02 -6.684159298e+00 2.04 -6.984580278e+00 2.06 -7.242295562e+00 2.08 -7.461766791e+00 2.10 -7.639137399e+00 2.12 -7.780670143e+00 2.14 -7.894360429e+00 2.16 -7.987609383e+00 2.18 -8.065731419e+00 2.20 -8.131036328e+00 2.22 -8.176123936e+00 2.24 -8.200436288e+00 2.26 -8.204267750e+00 2.28 -8.187905553e+00 2.30 -8.153271963e+00 2.32 -8.104437576e+00 2.34 -8.046337888e+00 2.36 -7.984033691e+00 2.38 -7.921940005e+00 2.40 -7.863395484e+00 2.42 -7.806394511e+00 2.44 -7.748598637e+00 2.46 -7.691071679e+00 2.48 -7.630878411e+00 2.50 -7.562466122e+00 2.52 -7.483500891e+00 2.54 -7.392064112e+00 2.56 -7.287258282e+00 2.58 -7.169766272e+00 2.60 -7.041858704e+00 2.62 -6.907579032e+00 2.64 -6.772840153e+00 2.66 -6.642234345e+00 2.68 -6.517048588e+00 2.70 -6.396492495e+00 2.72 -6.278378613e+00 2.74 -6.161807419e+00 2.76 -6.045892956e+00 2.78 -5.928114897e+00 2.80 -5.805495247e+00 2.82 -5.675076347e+00 2.84 -5.534224152e+00 2.86 -5.381805065e+00 2.88 -5.216847154e+00 2.90 -5.037785223e+00 2.92 -4.842905023e+00 2.94 -4.633496872e+00 2.96 -4.412763126e+00 2.98 -4.184647033e+00 3.00 -3.953438247e+00 3.02 -3.723622070e+00 3.04 -3.499992284e+00 3.06 -3.287921733e+00 3.08 -3.092895423e+00 3.10 -2.918057071e+00 3.12 -2.761424531e+00 3.14 -2.621120600e+00 3.16 -2.496711953e+00 3.18 -2.387742235e+00 3.20 -2.293816426e+00 3.22 -2.214604276e+00 3.24 -2.149139817e+00 3.26 -2.095783772e+00 3.28 -2.053889789e+00 3.30 -2.022997759e+00 3.32 -2.002601116e+00 3.34 -1.992153316e+00 3.36 -1.990991941e+00 3.38 -1.997706878e+00 3.40 -2.010455101e+00 3.42 -2.027403863e+00 3.44 -2.047424319e+00 3.46 -2.069837299e+00 3.48 -2.093944658e+00 3.50 -2.119069649e+00 3.52 -2.144606433e+00 3.54 -2.170026934e+00 3.56 -2.194881133e+00 3.58 -2.218789518e+00 3.60 -2.241431737e+00 3.62 -2.262433879e+00 3.64 -2.281062277e+00 3.66 -2.296446026e+00 3.68 -2.307801400e+00 3.70 -2.315014761e+00 3.72 -2.318187836e+00 3.74 -2.317416512e+00 3.76 -2.312819417e+00 3.78 -2.304515341e+00 3.80 -2.292453391e+00 3.82 -2.274236457e+00 3.84 -2.249021811e+00 3.86 -2.216790676e+00 3.88 -2.177518478e+00 3.90 -2.131174326e+00 3.92 -2.077721345e+00 3.94 -2.017117802e+00 3.96 -1.949317493e+00 3.98 -1.874269707e+00 4.00 -1.792151699e+00 4.02 -1.703884821e+00 4.04 -1.610516694e+00 4.06 -1.513106783e+00 4.08 -1.412731123e+00 4.10 -1.310484632e+00 4.12 -1.207479378e+00 4.14 -1.104843639e+00 4.16 -1.003721877e+00 4.18 -9.052709533e-01 4.20 -8.106593684e-01 4.22 -7.210648148e-01 4.24 -6.376712868e-01 4.26 -5.616662776e-01 4.28 -4.942413503e-01 4.30 -4.364315532e-01 4.32 -3.890899790e-01 4.34 -3.520900141e-01 4.36 -3.244439859e-01 4.38 -3.049969409e-01 4.40 -2.927580227e-01 4.42 -2.870327411e-01 4.44 -2.873454487e-01 4.46 -2.931194870e-01 4.48 -3.036540357e-01 4.50 -3.180280227e-01 4.52 -3.351384768e-01 4.54 -3.543401558e-01 4.56 -3.749063494e-01 4.58 -3.960120156e-01 4.60 -4.168334130e-01 4.62 -4.365563292e-01 4.64 -4.547078265e-01 4.66 -4.712630703e-01 4.68 -4.862254940e-01 4.70 -4.995964156e-01 4.72 -5.113773798e-01 4.74 -5.215672996e-01 4.76 -5.301663809e-01 4.78 -5.371733119e-01 4.80 -5.425863460e-01 4.82 -5.464031916e-01 4.84 -5.486266826e-01 4.86 -5.492729779e-01 4.88 -5.483611525e-01 4.90 -5.459078267e-01 4.92 -5.419303733e-01 4.94 -5.364487367e-01 4.96 -5.295437439e-01 4.98 -5.213477442e-01 5.00 -5.119953506e-01 5.02 -5.016205799e-01 5.04 -4.903582561e-01 5.06 -4.783427731e-01 5.08 -4.657100790e-01 5.10 -4.525968594e-01 5.12 -4.391944140e-01 5.14 -4.257554310e-01 5.16 -4.125379369e-01 5.18 -3.997998906e-01 5.20 -3.877999494e-01 5.22 -3.767974704e-01 5.24 -3.670527257e-01 5.26 -3.588046874e-01 5.28 -3.520950225e-01 5.30 -3.468567459e-01 5.32 -3.430214604e-01 5.34 -3.405202893e-01 5.36 -3.392840183e-01 5.38 -3.389459968e-01 5.40 -3.386029928e-01 5.42 -3.380372804e-01 5.44 -3.370706921e-01 5.46 -3.355248839e-01 5.48 -3.332179910e-01 5.50 -3.299500388e-01 5.52 -3.255385647e-01 5.54 -3.198077396e-01 5.56 -3.125886503e-01 5.58 -3.037686665e-01 5.60 -2.934939976e-01 5.62 -2.820120503e-01 5.64 -2.695861465e-01 5.66 -2.565498206e-01 5.68 -2.430514318e-01 5.70 -2.289065011e-01 5.72 -2.138977639e-01 5.74 -1.978253225e-01 5.76 -1.805522862e-01 5.78 -1.620629593e-01 5.80 -1.428446846e-01 5.82 -1.236482758e-01 5.84 -1.051425499e-01 5.86 -8.788866568e-02 5.88 -7.233346730e-02 5.90 -5.874016919e-02 5.92 -4.703827855e-02 5.94 -3.706888884e-02 5.96 -2.866501243e-02 5.98 -2.166541028e-02 6.00 -1.592047132e-02