# 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 = 1723 # 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 2024-11-27 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 nan 1.24 nan 1.26 nan 1.28 nan 1.30 nan 1.32 nan 1.34 nan 1.36 nan 1.38 3.428633649e+01 1.40 3.170308219e+01 1.42 2.928535483e+01 1.44 2.702042698e+01 1.46 2.488738585e+01 1.48 2.286623345e+01 1.50 2.093427400e+01 1.52 1.908002136e+01 1.54 nan 1.56 1.561288756e+01 1.58 nan 1.60 1.244840759e+01 1.62 1.098715292e+01 1.64 9.607884771e+00 1.66 8.310242987e+00 1.68 7.098430444e+00 1.70 5.977172647e+00 1.72 4.948948454e+00 1.74 4.001496964e+00 1.76 3.132362828e+00 1.78 2.343911287e+00 1.80 1.629130991e+00 1.82 9.786629888e-01 1.84 3.805522277e-01 1.86 -1.741983312e-01 1.88 -6.909965836e-01 1.90 -1.171649924e+00 1.92 -1.613402357e+00 1.94 -2.010768431e+00 1.96 -2.364529885e+00 1.98 -2.682556681e+00 2.00 -2.981029595e+00 2.02 -3.267000489e+00 2.04 -3.542409317e+00 2.06 -3.805977358e+00 2.08 -4.054463573e+00 2.10 -4.285014459e+00 2.12 -4.502107488e+00 2.14 -4.706082684e+00 2.16 -4.895050801e+00 2.18 -5.069093496e+00 2.20 -5.229405621e+00 2.22 -5.377575271e+00 2.24 -5.514842614e+00 2.26 -5.641475729e+00 2.28 -5.756550673e+00 2.30 -5.858297085e+00 2.32 -5.945845759e+00 2.34 -6.019291278e+00 2.36 -6.081415959e+00 2.38 -6.137974170e+00 2.40 -6.190447651e+00 2.42 -6.239305775e+00 2.44 -6.284875225e+00 2.46 -6.327363332e+00 2.48 -6.367061821e+00 2.50 -6.404232208e+00 2.52 -6.438946276e+00 2.54 -6.471268011e+00 2.56 -6.501269342e+00 2.58 -6.530069702e+00 2.60 -6.560713233e+00 2.62 -6.594019546e+00 2.64 -6.629544835e+00 2.66 -6.665631654e+00 2.68 -6.699715270e+00 2.70 -6.728971601e+00 2.72 -6.751070258e+00 2.74 -6.764707509e+00 2.76 -6.769722947e+00 2.78 -6.766849694e+00 2.80 -6.757312740e+00 2.82 -6.742482117e+00 2.84 -6.723674095e+00 2.86 -6.702085598e+00 2.88 -6.678797653e+00 2.90 -6.654785907e+00 2.92 -6.630903668e+00 2.94 -6.607835882e+00 2.96 -6.586047432e+00 2.98 -6.565907960e+00 3.00 -6.547447104e+00 3.02 -6.530379646e+00 3.04 -6.514520097e+00 3.06 -6.499606083e+00 3.08 -6.485562835e+00 3.10 -6.472434072e+00 3.12 -6.456780488e+00 3.14 -6.437358358e+00 3.16 -6.413952043e+00 3.18 -6.386639828e+00 3.20 -6.355814743e+00 3.22 -6.322146828e+00 3.24 -6.286495016e+00 3.26 -6.249790485e+00 3.28 -6.212919474e+00 3.30 -6.176630573e+00 3.32 -6.141482217e+00 3.34 -6.107834681e+00 3.36 -6.075880660e+00 3.38 -6.045701075e+00 3.40 -6.017328405e+00 3.42 -5.990799472e+00 3.44 -5.966183997e+00 3.46 -5.943584264e+00 3.48 -5.923112061e+00 3.50 -5.904856793e+00 3.52 -5.888859612e+00 3.54 -5.875102491e+00 3.56 -5.863512659e+00 3.58 -5.853976414e+00 3.60 -5.846354414e+00 3.62 -5.840492225e+00 3.64 -5.836000648e+00 3.66 -5.832080825e+00 3.68 -5.828411549e+00 3.70 -5.824693533e+00 3.72 -5.820628400e+00 3.74 -5.815923266e+00 3.76 -5.810294129e+00 3.78 -5.803468454e+00 3.80 -5.795187535e+00 3.82 -5.785209252e+00 3.84 -5.773311848e+00 3.86 -5.759299114e+00 3.88 -5.743007113e+00 3.90 -5.724312148e+00 3.92 -5.703139314e+00 3.94 -5.679470576e+00 3.96 -5.653351132e+00 3.98 -5.624892767e+00 4.00 -5.594273131e+00 4.02 -5.561730327e+00 4.04 -5.527552809e+00 4.06 -5.492065265e+00 4.08 -5.455611802e+00 4.10 -5.418538150e+00 4.12 -5.381174762e+00 4.14 -5.343822498e+00 4.16 -5.306742162e+00 4.18 -5.270148524e+00 4.20 -5.234208794e+00 4.22 -5.199044947e+00 4.24 -5.164738829e+00 4.26 -5.131338853e+00 4.28 -5.098378983e+00 4.30 -5.065331015e+00 4.32 -5.032277285e+00 4.34 -4.999325088e+00 4.36 -4.966603514e+00 4.38 -4.934255687e+00 4.40 -4.902427362e+00 4.42 -4.871254453e+00 4.44 -4.840852147e+00 4.46 -4.811307598e+00 4.48 -4.782677173e+00 4.50 -4.754988014e+00 4.52 -4.728242786e+00 4.54 -4.702425998e+00 4.56 -4.677510362e+00 4.58 -4.653462060e+00 4.60 -4.630244359e+00 4.62 -4.607819600e+00 4.64 -4.586149915e+00 4.66 -4.565197256e+00 4.68 -4.544923293e+00 4.70 -4.525289603e+00 4.72 -4.506258399e+00 4.74 -4.487793838e+00 4.76 -4.469863770e+00 4.78 -4.452441703e+00 4.80 -4.435508663e+00 4.82 -4.419054670e+00 4.84 -4.403079603e+00 4.86 -4.387593335e+00 4.88 -4.372615112e+00 4.90 -4.358172290e+00 4.92 -4.344298568e+00 4.94 -4.330550226e+00 4.96 -4.316571504e+00 4.98 -4.302544991e+00 5.00 -4.288666022e+00 5.02 -4.275134416e+00 5.04 -4.262144308e+00 5.06 -4.249872760e+00 5.08 -4.238468250e+00 5.10 -4.228040428e+00 5.12 -4.218652531e+00 5.14 -4.210333220e+00 5.16 -4.203109947e+00 5.18 -4.196925779e+00 5.20 -4.191676428e+00 5.22 -4.187226116e+00 5.24 -4.183421037e+00 5.26 -4.180102341e+00 5.28 -4.177117231e+00 5.30 -4.174327342e+00 5.32 -4.171614110e+00 5.34 -4.168881374e+00 5.36 -4.166055733e+00 5.38 -4.163085342e+00 5.40 -4.159937796e+00 5.42 -4.156597641e+00 5.44 -4.153063900e+00 5.46 -4.149347803e+00 5.48 -4.145470803e+00 5.50 -4.141462840e+00 5.52 -4.137360744e+00 5.54 -4.133206686e+00 5.56 -4.129046550e+00 5.58 -4.124928182e+00 5.60 -4.120899488e+00 5.62 -4.117006445e+00 5.64 -4.113291100e+00 5.66 -4.109789724e+00 5.68 -4.106531244e+00 5.70 -4.103536140e+00 5.72 -4.100815924e+00 5.74 -4.098373313e+00 5.76 -4.096203172e+00 5.78 -4.094294253e+00 5.80 -4.092631729e+00 5.82 -4.091200518e+00 5.84 -4.089989346e+00 5.86 -4.088995529e+00 5.88 -4.088230414e+00 5.90 -4.087725443e+00 5.92 -4.087538793e+00 5.94 -4.087538793e+00 5.96 -4.087538793e+00 5.98 -4.087538793e+00 6.00 -4.087538793e+00