# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Erhard-L-C-Rohrer-J-Albe-K-Deringer-V-L--Si-O # implementation = 2022--Erhard-L-C--Si-O--LAMMPS--ipr1 # composition = 1482 # 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 1.669863765e+01 1.24 1.450959079e+01 1.26 1.245136970e+01 1.28 1.050477089e+01 1.30 8.661333830e+00 1.32 6.925937481e+00 1.34 5.303138360e+00 1.36 3.777863843e+00 1.38 2.343576236e+00 1.40 9.902055070e-01 1.42 -2.819919382e-01 1.44 -1.467661916e+00 1.46 -2.555655296e+00 1.48 -3.544634704e+00 1.50 -4.452230168e+00 1.52 -5.276076056e+00 1.54 -6.016529838e+00 1.56 -6.679505622e+00 1.58 -7.266270825e+00 1.60 -7.777857435e+00 1.62 -8.215272362e+00 1.64 -8.579035376e+00 1.66 -8.869975385e+00 1.68 -9.093959394e+00 1.70 -9.265677432e+00 1.72 -9.395988624e+00 1.74 -9.494263171e+00 1.76 -9.566904595e+00 1.78 -9.617135970e+00 1.80 -9.649069865e+00 1.82 -9.667133996e+00 1.84 -9.676060160e+00 1.86 -9.678079794e+00 1.88 -9.673489584e+00 1.90 -9.661788056e+00 1.92 -9.642676730e+00 1.94 -9.616514986e+00 1.96 -9.584475365e+00 1.98 -9.545415964e+00 2.00 -9.497720850e+00 2.02 -9.440191809e+00 2.04 -9.372571643e+00 2.06 -9.294742134e+00 2.08 -9.206755245e+00 2.10 -9.108404891e+00 2.12 -8.998950218e+00 2.14 -8.878995675e+00 2.16 -8.749021601e+00 2.18 -8.609560669e+00 2.20 -8.461938074e+00 2.22 -8.307824157e+00 2.24 -8.149494996e+00 2.26 -7.989561122e+00 2.28 -7.830380326e+00 2.30 -7.673410593e+00 2.32 -7.518519450e+00 2.34 -7.363525152e+00 2.36 -7.204171853e+00 2.38 -7.034943618e+00 2.40 -6.852020617e+00 2.42 -6.653370421e+00 2.44 -6.439683703e+00 2.46 -6.215482590e+00 2.48 -5.991341487e+00 2.50 -5.774689942e+00 2.52 -5.573975457e+00 2.54 -5.396239130e+00 2.56 -5.244225582e+00 2.58 -5.118924365e+00 2.60 -5.019812067e+00 2.62 -4.943679358e+00 2.64 -4.877675449e+00 2.66 -4.818826807e+00 2.68 -4.766407695e+00 2.70 -4.719392318e+00 2.72 -4.676342070e+00 2.74 -4.635363484e+00 2.76 -4.594189544e+00 2.78 -4.550435700e+00 2.80 -4.501888582e+00 2.82 -4.446874198e+00 2.84 -4.384586570e+00 2.86 -4.315256987e+00 2.88 -4.240137373e+00 2.90 -4.161311418e+00 2.92 -4.081390295e+00 2.94 -4.003168838e+00 2.96 -3.929311885e+00 2.98 -3.862116676e+00 3.00 -3.803367368e+00 3.02 -3.754271721e+00 3.04 -3.715453202e+00 3.06 -3.686965626e+00 3.08 -3.664693354e+00 3.10 -3.643218667e+00 3.12 -3.622551342e+00 3.14 -3.602738042e+00 3.16 -3.583822153e+00 3.18 -3.565843355e+00 3.20 -3.548837517e+00 3.22 -3.532837056e+00 3.24 -3.517871688e+00 3.26 -3.503969529e+00 3.28 -3.491158420e+00 3.30 -3.479467188e+00 3.32 -3.468926739e+00 3.34 -3.459570693e+00 3.36 -3.451435468e+00 3.38 -3.444559746e+00 3.40 -3.438983298e+00 3.42 -3.434745252e+00 3.44 -3.431881915e+00 3.46 -3.430424279e+00 3.48 -3.430422239e+00 3.50 -3.431792762e+00 3.52 -3.434268551e+00 3.54 -3.437583089e+00 3.56 -3.441471940e+00 3.58 -3.445668713e+00 3.60 -3.449900501e+00 3.62 -3.453883860e+00 3.64 -3.457322645e+00 3.66 -3.459909145e+00 3.68 -3.461329968e+00 3.70 -3.461277970e+00 3.72 -3.459470940e+00 3.74 -3.455676792e+00 3.76 -3.449743670e+00 3.78 -3.441631628e+00 3.80 -3.431441051e+00 3.82 -3.419431988e+00 3.84 -3.406028648e+00 3.86 -3.391804884e+00 3.88 -3.377449258e+00 3.90 -3.363711855e+00 3.92 -3.351329759e+00 3.94 -3.340961939e+00 3.96 -3.333135705e+00 3.98 -3.328195583e+00 4.00 -3.326273647e+00 4.02 -3.328179910e+00 4.04 -3.334320356e+00 4.06 -3.343962705e+00 4.08 -3.356277609e+00 4.10 -3.370370372e+00 4.12 -3.385311117e+00 4.14 -3.400162889e+00 4.16 -3.414007735e+00 4.18 -3.425971345e+00 4.20 -3.435246999e+00 4.22 -3.441119543e+00 4.24 -3.442989746e+00 4.26 -3.440398624e+00 4.28 -3.433050330e+00 4.30 -3.420830924e+00 4.32 -3.403819190e+00 4.34 -3.382675478e+00 4.36 -3.360369476e+00 4.38 -3.338190990e+00 4.40 -3.317068402e+00 4.42 -3.297863529e+00 4.44 -3.281254846e+00 4.46 -3.267619333e+00 4.48 -3.256930259e+00 4.50 -3.248689395e+00 4.52 -3.241859236e+00 4.54 -3.235002749e+00 4.56 -3.226407907e+00 4.58 -3.214167742e+00 4.60 -3.196369719e+00 4.62 -3.171294240e+00 4.64 -3.137596397e+00 4.66 -3.094448060e+00 4.68 -3.041624238e+00 4.70 -2.979526656e+00 4.72 -2.909146796e+00 4.74 -2.831978554e+00 4.76 -2.749895940e+00 4.78 -2.665013425e+00 4.80 -2.579545850e+00 4.82 -2.495681795e+00 4.84 -2.415480044e+00 4.86 -2.340794120e+00 4.88 -2.273225594e+00 4.90 -2.214103517e+00 4.92 -2.164485134e+00 4.94 -2.125171928e+00 4.96 -2.096734938e+00 4.98 -2.079543838e+00 5.00 -2.073795254e+00 5.02 -2.073795254e+00 5.04 -2.073795254e+00 5.06 -2.073795254e+00 5.08 -2.073795254e+00 5.10 -2.073795254e+00 5.12 -2.073795254e+00 5.14 -2.073795254e+00 5.16 -2.073795254e+00 5.18 -2.073795254e+00 5.20 -2.073795254e+00 5.22 -2.073795254e+00 5.24 -2.073795254e+00 5.26 -2.073795254e+00 5.28 -2.073795254e+00 5.30 -2.073795254e+00 5.32 -2.073795254e+00 5.34 -2.073795254e+00 5.36 -2.073795254e+00 5.38 -2.073795254e+00 5.40 -2.073795254e+00 5.42 -2.073795254e+00 5.44 -2.073795254e+00 5.46 -2.073795254e+00 5.48 -2.073795254e+00 5.50 -2.073795254e+00 5.52 -2.073795254e+00 5.54 -2.073795254e+00 5.56 -2.073795254e+00 5.58 -2.073795254e+00 5.60 -2.073795254e+00 5.62 -2.073795254e+00 5.64 -2.073795254e+00 5.66 -2.073795254e+00 5.68 -2.073795254e+00 5.70 -2.073795254e+00 5.72 -2.073795254e+00 5.74 -2.073795254e+00 5.76 -2.073795254e+00 5.78 -2.073795254e+00 5.80 -2.073795254e+00 5.82 -2.073795254e+00 5.84 -2.073795254e+00 5.86 -2.073795254e+00 5.88 -2.073795254e+00 5.90 -2.073795254e+00 5.92 -2.073795254e+00 5.94 -2.073795254e+00 5.96 -2.073795254e+00 5.98 -2.073795254e+00 6.00 -2.073795254e+00