# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1990--Vashishta-P-Kalia-R-K-Rino-J-P-Ebbsjo-I--Si-O # implementation = 1990--Vashishta-P--Si-O--LAMMPS--ipr1 # composition = O2Si # 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 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 nan 1.40 nan 1.42 nan 1.44 nan 1.46 nan 1.48 nan 1.50 nan 1.52 nan 1.54 1.376224067e+01 1.56 1.126787563e+01 1.58 9.081995235e+00 1.60 7.165338214e+00 1.62 5.476019437e+00 1.64 3.986556773e+00 1.66 2.674060426e+00 1.68 1.516717748e+00 1.70 5.023772701e-01 1.72 -3.929473108e-01 1.74 -1.191333484e+00 1.76 -1.901382903e+00 1.78 -2.529137695e+00 1.80 -3.088194149e+00 1.82 -3.586965493e+00 1.84 -4.027810850e+00 1.86 -4.416115922e+00 1.88 -4.761106169e+00 1.90 -5.068211154e+00 1.92 -5.339654274e+00 1.94 -5.574170379e+00 1.96 -5.778050406e+00 1.98 -5.955652345e+00 2.00 -6.109674183e+00 2.02 -6.239799125e+00 2.04 -6.344560182e+00 2.06 -6.428426547e+00 2.08 -6.496290628e+00 2.10 -6.549298584e+00 2.12 -6.589660816e+00 2.14 -6.617869949e+00 2.16 -6.633883470e+00 2.18 -6.638728898e+00 2.20 -6.633784085e+00 2.22 -6.619805715e+00 2.24 -6.597550886e+00 2.26 -6.567604276e+00 2.28 -6.526078185e+00 2.30 -6.472137961e+00 2.32 -6.407221053e+00 2.34 -6.337117241e+00 2.36 -6.264668541e+00 2.38 -6.190929904e+00 2.40 -6.116868024e+00 2.42 -6.043715835e+00 2.44 -5.971607130e+00 2.46 -5.898209684e+00 2.48 -5.823706654e+00 2.50 -5.748307946e+00 2.52 -5.672630364e+00 2.54 -5.597249342e+00 2.56 -5.522250730e+00 2.58 -5.447708684e+00 2.60 -5.373686995e+00 2.62 -5.300324072e+00 2.64 -5.228301157e+00 2.66 -5.157039358e+00 2.68 -5.085625866e+00 2.70 -5.014102721e+00 2.72 -4.942510141e+00 2.74 -4.870888895e+00 2.76 -4.800589603e+00 2.78 -4.732615538e+00 2.80 -4.666940220e+00 2.82 -4.603535305e+00 2.84 -4.542370887e+00 2.86 -4.483415772e+00 2.88 -4.426637711e+00 2.90 -4.372196236e+00 2.92 -4.320684590e+00 2.94 -4.271580104e+00 2.96 -4.222825151e+00 2.98 -4.174217993e+00 3.00 -4.125761390e+00 3.02 -4.077457084e+00 3.04 -4.029305922e+00 3.06 -3.981307964e+00 3.08 -3.933847963e+00 3.10 -3.887461424e+00 3.12 -3.842132896e+00 3.14 -3.797842843e+00 3.16 -3.754571780e+00 3.18 -3.712300317e+00 3.20 -3.671009195e+00 3.22 -3.630679324e+00 3.24 -3.591291802e+00 3.26 -3.552827949e+00 3.28 -3.515269321e+00 3.30 -3.478597732e+00 3.32 -3.442795264e+00 3.34 -3.407765378e+00 3.36 -3.372472505e+00 3.38 -3.336607373e+00 3.40 -3.300177961e+00 3.42 -3.263191972e+00 3.44 -3.225656861e+00 3.46 -3.187579842e+00 3.48 -3.148967919e+00 3.50 -3.109827888e+00 3.52 -3.070166362e+00 3.54 -3.030024990e+00 3.56 -2.990355195e+00 3.58 -2.951567916e+00 3.60 -2.913646077e+00 3.62 -2.876572974e+00 3.64 -2.840332276e+00 3.66 -2.804908014e+00 3.68 -2.770284576e+00 3.70 -2.736446701e+00 3.72 -2.703379474e+00 3.74 -2.671068314e+00 3.76 -2.639498974e+00 3.78 -2.608657529e+00 3.80 -2.578530371e+00 3.82 -2.549104204e+00 3.84 -2.520366032e+00 3.86 -2.492303160e+00 3.88 -2.464927259e+00 3.90 -2.438509118e+00 3.92 -2.413113813e+00 3.94 -2.388723942e+00 3.96 -2.365322484e+00 3.98 -2.342854357e+00 4.00 -2.320768389e+00 4.02 -2.298885705e+00 4.04 -2.277201736e+00 4.06 -2.255712033e+00 4.08 -2.234412257e+00 4.10 -2.213298184e+00 4.12 -2.192365695e+00 4.14 -2.171610777e+00 4.16 -2.151029521e+00 4.18 -2.130618118e+00 4.20 -2.110372856e+00 4.22 -2.090290118e+00 4.24 -2.070366382e+00 4.26 -2.050598213e+00 4.28 -2.030982266e+00 4.30 -2.011515282e+00 4.32 -1.992194084e+00 4.34 -1.973044227e+00 4.36 -1.954237840e+00 4.38 -1.935799062e+00 4.40 -1.917721885e+00 4.42 -1.900000429e+00 4.44 -1.882628940e+00 4.46 -1.865601790e+00 4.48 -1.848913467e+00 4.50 -1.832558578e+00 4.52 -1.816531844e+00 4.54 -1.800828097e+00 4.56 -1.785442278e+00 4.58 -1.770369434e+00 4.60 -1.755604714e+00 4.62 -1.741143368e+00 4.64 -1.726980745e+00 4.66 -1.713112288e+00 4.68 -1.699533534e+00 4.70 -1.686240112e+00 4.72 -1.673227739e+00 4.74 -1.660492219e+00 4.76 -1.648029438e+00 4.78 -1.635835369e+00 4.80 -1.623906061e+00 4.82 -1.612237645e+00 4.84 -1.600826325e+00 4.86 -1.589668383e+00 4.88 -1.578760172e+00 4.90 -1.568098117e+00 4.92 -1.557678712e+00 4.94 -1.547498519e+00 4.96 -1.537554166e+00 4.98 -1.527842346e+00 5.00 -1.518359816e+00 5.02 -1.509142433e+00 5.04 -1.500225499e+00 5.06 -1.491605035e+00 5.08 -1.483277134e+00 5.10 -1.475237961e+00 5.12 -1.467483746e+00 5.14 -1.460010789e+00 5.16 -1.452815454e+00 5.18 -1.445894171e+00 5.20 -1.439243429e+00 5.22 -1.432859782e+00 5.24 -1.426570691e+00 5.26 -1.420114474e+00 5.28 -1.413489842e+00 5.30 -1.406698433e+00 5.32 -1.399741868e+00 5.34 -1.392621750e+00 5.36 -1.385339663e+00 5.38 -1.377897171e+00 5.40 -1.370295821e+00 5.42 -1.362537143e+00 5.44 -1.354622648e+00 5.46 -1.346553830e+00 5.48 -1.338332165e+00 5.50 -1.329959112e+00 5.52 -1.321436115e+00 5.54 -1.312764600e+00 5.56 -1.303945975e+00 5.58 -1.294981635e+00 5.60 -1.285872957e+00 5.62 -1.276621302e+00 5.64 -1.267228016e+00 5.66 -1.257694430e+00 5.68 -1.248021859e+00 5.70 -1.238211602e+00 5.72 -1.228264947e+00 5.74 -1.218183162e+00 5.76 -1.207967505e+00 5.78 -1.197619216e+00 5.80 -1.187139525e+00 5.82 -1.176529645e+00 5.84 -1.165790775e+00 5.86 -1.154924102e+00 5.88 -1.143930800e+00 5.90 -1.132812027e+00 5.92 -1.121568931e+00 5.94 -1.110202646e+00 5.96 -1.098714291e+00 5.98 -1.087104977e+00 6.00 -1.075375798e+00