# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2005--Erhart-P-Albe-K--Si-C-I # implementation = 2005--Erhart-P--Si-C-I--LAMMPS--ipr1 # composition = CSi2 # 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 2.470457123e+03 0.66 2.214843967e+03 0.68 1.987623234e+03 0.70 1.788969205e+03 0.72 1.612833435e+03 0.74 1.456266456e+03 0.76 1.316692045e+03 0.78 1.192847768e+03 0.80 1.080258051e+03 0.82 9.793678172e+02 0.84 8.893471276e+02 0.86 8.102895059e+02 0.88 7.402421495e+02 0.90 6.766773536e+02 0.92 6.189500970e+02 0.94 5.661882683e+02 0.96 5.176870530e+02 0.98 4.722750592e+02 1.00 4.305302076e+02 1.02 3.931865430e+02 1.04 3.607017327e+02 1.06 3.312759377e+02 1.08 3.033518475e+02 1.10 2.773869525e+02 1.12 2.538801668e+02 1.14 2.331835470e+02 1.16 2.148458817e+02 1.18 1.972898518e+02 1.20 1.803689162e+02 1.22 1.642223082e+02 1.24 1.489366545e+02 1.26 1.345473185e+02 1.28 1.210652783e+02 1.30 1.084537138e+02 1.32 9.708731085e+01 1.34 8.734754334e+01 1.36 7.934727988e+01 1.38 7.224958112e+01 1.40 6.549755950e+01 1.42 5.918233398e+01 1.44 5.340421731e+01 1.46 4.825949341e+01 1.48 4.380401932e+01 1.50 3.985233643e+01 1.52 3.620547822e+01 1.54 3.284109528e+01 1.56 2.973845816e+01 1.58 2.687833912e+01 1.60 2.424290262e+01 1.62 2.181560388e+01 1.64 1.958109502e+01 1.66 1.742039213e+01 1.68 1.523084568e+01 1.70 1.306188867e+01 1.72 1.095565278e+01 1.74 8.949576416e+00 1.76 7.090823593e+00 1.78 5.456083438e+00 1.80 4.149523416e+00 1.82 3.223665548e+00 1.84 2.439967717e+00 1.86 1.726035807e+00 1.88 1.076753044e+00 1.90 4.873508683e-01 1.92 -4.661395228e-02 1.94 -5.292807260e-01 1.96 -9.645048629e-01 1.98 -1.355876604e+00 2.00 -1.706738537e+00 2.02 -2.020201982e+00 2.04 -2.299162311e+00 2.06 -2.546313279e+00 2.08 -2.764160418e+00 2.10 -2.955033572e+00 2.12 -3.121098603e+00 2.14 -3.264368350e+00 2.16 -3.386712865e+00 2.18 -3.489868986e+00 2.20 -3.575449283e+00 2.22 -3.642211054e+00 2.24 -3.686818911e+00 2.26 -3.708165397e+00 2.28 -3.705845057e+00 2.30 -3.680161980e+00 2.32 -3.632107071e+00 2.34 -3.558872700e+00 2.36 -3.448044243e+00 2.38 -3.288590122e+00 2.40 -3.071983504e+00 2.42 -2.793255011e+00 2.44 -2.452169068e+00 2.46 -2.054679096e+00 2.48 -1.614910944e+00 2.50 -1.157853373e+00 2.52 -7.222054711e-01 2.54 -3.605324191e-01 2.56 -1.303855611e-01 2.58 -3.200707082e-02 2.60 0.000000000e+00 2.62 0.000000000e+00 2.64 0.000000000e+00 2.66 0.000000000e+00 2.68 0.000000000e+00 2.70 0.000000000e+00 2.72 0.000000000e+00 2.74 0.000000000e+00 2.76 0.000000000e+00 2.78 0.000000000e+00 2.80 0.000000000e+00 2.82 0.000000000e+00 2.84 0.000000000e+00 2.86 0.000000000e+00 2.88 0.000000000e+00 2.90 0.000000000e+00 2.92 0.000000000e+00 2.94 0.000000000e+00 2.96 0.000000000e+00 2.98 0.000000000e+00 3.00 0.000000000e+00 3.02 0.000000000e+00 3.04 0.000000000e+00 3.06 0.000000000e+00 3.08 0.000000000e+00 3.10 0.000000000e+00 3.12 0.000000000e+00 3.14 0.000000000e+00 3.16 0.000000000e+00 3.18 0.000000000e+00 3.20 0.000000000e+00 3.22 0.000000000e+00 3.24 0.000000000e+00 3.26 0.000000000e+00 3.28 0.000000000e+00 3.30 0.000000000e+00 3.32 0.000000000e+00 3.34 0.000000000e+00 3.36 0.000000000e+00 3.38 0.000000000e+00 3.40 0.000000000e+00 3.42 0.000000000e+00 3.44 0.000000000e+00 3.46 0.000000000e+00 3.48 0.000000000e+00 3.50 0.000000000e+00 3.52 0.000000000e+00 3.54 0.000000000e+00 3.56 0.000000000e+00 3.58 0.000000000e+00 3.60 0.000000000e+00 3.62 0.000000000e+00 3.64 0.000000000e+00 3.66 0.000000000e+00 3.68 0.000000000e+00 3.70 0.000000000e+00 3.72 0.000000000e+00 3.74 0.000000000e+00 3.76 0.000000000e+00 3.78 0.000000000e+00 3.80 0.000000000e+00 3.82 0.000000000e+00 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00