# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Guo-J-Ward-L-Babuji-Y-et-al--Li-K-Cl # implementation = 2022--Guo-J--Li-K-Cl--LAMMPS--ipr1 # composition = 17219 # 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 2022-12-14 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 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 nan 1.16 nan 1.18 nan 1.20 nan 1.22 9.703285757e+01 1.24 9.181844744e+01 1.26 8.689904685e+01 1.28 8.220005241e+01 1.30 7.770120321e+01 1.32 7.343012815e+01 1.34 6.935408414e+01 1.36 6.545744818e+01 1.38 6.176050919e+01 1.40 5.826541534e+01 1.42 5.495404741e+01 1.44 5.179310802e+01 1.46 4.880979904e+01 1.48 4.601887329e+01 1.50 4.337083179e+01 1.52 4.082762459e+01 1.54 3.836501708e+01 1.56 3.595476960e+01 1.58 3.357239863e+01 1.60 3.122457739e+01 1.62 2.891480863e+01 1.64 2.665679943e+01 1.66 2.448918769e+01 1.68 2.243767102e+01 1.70 2.050074419e+01 1.72 1.866921331e+01 1.74 1.691233662e+01 1.76 1.523829882e+01 1.78 1.365249418e+01 1.80 1.214513880e+01 1.82 1.070889890e+01 1.84 9.341662499e+00 1.86 8.040965361e+00 1.88 6.806430033e+00 1.90 5.640714788e+00 1.92 4.550556712e+00 1.94 3.544485126e+00 1.96 2.619445524e+00 1.98 1.774864497e+00 2.00 1.001595339e+00 2.02 2.840513618e-01 2.04 -3.935700391e-01 2.06 -1.042794862e+00 2.08 -1.670431917e+00 2.10 -2.279008678e+00 2.12 -2.865405865e+00 2.14 -3.429217816e+00 2.16 -3.969310445e+00 2.18 -4.486953480e+00 2.20 -4.983995715e+00 2.22 -5.461379929e+00 2.24 -5.918050104e+00 2.26 -6.350557429e+00 2.28 -6.753731748e+00 2.30 -7.122299054e+00 2.32 -7.453451540e+00 2.34 -7.747114421e+00 2.36 -8.008011118e+00 2.38 -8.237848338e+00 2.40 -8.436963604e+00 2.42 -8.606730194e+00 2.44 -8.748801758e+00 2.46 -8.865114401e+00 2.48 -8.956911854e+00 2.50 -9.025832604e+00 2.52 -9.074935752e+00 2.54 -9.107647506e+00 2.56 -9.127658603e+00 2.58 -9.136541055e+00 2.60 -9.128566697e+00 2.62 -9.108877213e+00 2.64 -9.083561470e+00 2.66 -9.057508502e+00 2.68 -9.034077007e+00 2.70 -9.015042065e+00 2.72 -9.000817667e+00 2.74 -8.990878797e+00 2.76 -8.984263986e+00 2.78 -8.980031117e+00 2.80 -8.977563244e+00 2.82 -8.976673912e+00 2.84 -8.977524190e+00 2.86 -8.980411021e+00 2.88 -8.985510524e+00 2.90 -8.992669500e+00 2.92 -9.001334419e+00 2.94 -9.010669372e+00 2.96 -9.019828586e+00 2.98 -9.028351266e+00 3.00 -9.036031211e+00 3.02 -9.042943892e+00 3.04 -9.049422864e+00 3.06 -9.056804109e+00 3.08 -9.067295544e+00 3.10 -9.083526717e+00 3.12 -9.102173722e+00 3.14 -9.121468747e+00 3.16 -9.140412205e+00 3.18 -9.157895611e+00 3.20 -9.172957280e+00 3.22 -9.184989494e+00 3.24 -9.193835288e+00 3.26 -9.199759030e+00 3.28 -9.203319278e+00 3.30 -9.205195144e+00 3.32 -9.206016644e+00 3.34 -9.206235061e+00 3.36 -9.206052632e+00 3.38 -9.205417442e+00 3.40 -9.204079092e+00 3.42 -9.201690948e+00 3.44 -9.197934937e+00 3.46 -9.192637685e+00 3.48 -9.185847000e+00 3.50 -9.177847796e+00 3.52 -9.169113867e+00 3.54 -9.160209708e+00 3.56 -9.151667823e+00 3.58 -9.143869136e+00 3.60 -9.136949212e+00 3.62 -9.130745281e+00 3.64 -9.124427269e+00 3.66 -9.116688422e+00 3.68 -9.107372925e+00 3.70 -9.096409150e+00 3.72 -9.083757516e+00 3.74 -9.069409134e+00 3.76 -9.053383157e+00 3.78 -9.035723416e+00 3.80 -9.016494965e+00 3.82 -8.995781052e+00 3.84 -8.973680835e+00 3.86 -8.950307900e+00 3.88 -8.925789408e+00 3.90 -8.900265470e+00 3.92 -8.873888244e+00 3.94 -8.846820247e+00 3.96 -8.819231537e+00 3.98 -8.791295602e+00 4.00 -8.763184138e+00 4.02 -8.735061122e+00 4.04 -8.707076798e+00 4.06 -8.679362243e+00 4.08 -8.652025111e+00 4.10 -8.625146940e+00 4.12 -8.598782140e+00 4.14 -8.572958504e+00 4.16 -8.547678888e+00 4.18 -8.522923590e+00 4.20 -8.498652988e+00 4.22 -8.474810095e+00 4.24 -8.451322870e+00 4.26 -8.428106296e+00 4.28 -8.405224584e+00 4.30 -8.382705618e+00 4.32 -8.360347704e+00 4.34 -8.337943731e+00 4.36 -8.315290222e+00 4.38 -8.292198584e+00 4.40 -8.268507753e+00 4.42 -8.244096489e+00 4.44 -8.218893343e+00 4.46 -8.192882540e+00 4.48 -8.166104622e+00 4.50 -8.138651602e+00 4.52 -8.110657266e+00 4.54 -8.082284000e+00 4.56 -8.053707897e+00 4.58 -8.025103934e+00 4.60 -7.996632737e+00 4.62 -7.968430012e+00 4.64 -7.940599225e+00 4.66 -7.913207646e+00 4.68 -7.886285566e+00 4.70 -7.859828231e+00 4.72 -7.833799934e+00 4.74 -7.808139619e+00 4.76 -7.782767393e+00 4.78 -7.757591299e+00 4.80 -7.732513793e+00 4.82 -7.707437429e+00 4.84 -7.682269357e+00 4.86 -7.656924418e+00 4.88 -7.631326776e+00 4.90 -7.605410244e+00 4.92 -7.579117611e+00 4.94 -7.551636522e+00 4.96 -7.522157931e+00 4.98 -7.490636602e+00 5.00 -7.457032748e+00 5.02 -7.421319398e+00 5.04 -7.383492240e+00 5.06 -7.343581168e+00 5.08 -7.301662160e+00 5.10 -7.257867647e+00 5.12 -7.212393423e+00 5.14 -7.165497748e+00 5.16 -7.117522438e+00 5.18 -7.068895663e+00 5.20 -7.020071343e+00 5.22 -6.971506509e+00 5.24 -6.923641174e+00 5.26 -6.876880803e+00 5.28 -6.831583009e+00 5.30 -6.788049290e+00 5.32 -6.746521892e+00 5.34 -6.707185177e+00 5.36 -6.670170463e+00 5.38 -6.635563090e+00 5.40 -6.603410464e+00 5.42 -6.573729989e+00 5.44 -6.546516055e+00 5.46 -6.521745492e+00 5.48 -6.499381238e+00 5.50 -6.479374159e+00 5.52 -6.461663254e+00 5.54 -6.446174604e+00 5.56 -6.432819587e+00 5.58 -6.421492929e+00 5.60 -6.412071154e+00 5.62 -6.404411944e+00 5.64 -6.398354724e+00 5.66 -6.393722689e+00 5.68 -6.390326217e+00 5.70 -6.387967519e+00 5.72 -6.386446221e+00 5.74 -6.385565553e+00 5.76 -6.385138840e+00 5.78 -6.384996075e+00 5.80 -6.384990458e+00 5.82 -6.385004906e+00 5.84 -6.384958631e+00 5.86 -6.384813931e+00 5.88 -6.384583366e+00 5.90 -6.384337437e+00 5.92 -6.384212870e+00 5.94 -6.384212870e+00 5.96 -6.384212870e+00 5.98 -6.384212870e+00 6.00 -6.384212870e+00