# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Ta # implementation = 2022--Fereidonnejad-R--Al-Ta--LAMMPS--ipr1 # composition = AlTa2 # 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 2022-10-04 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 1.014496426e+03 0.92 9.596852310e+02 0.94 9.077015406e+02 0.96 8.584032789e+02 0.98 8.116553953e+02 1.00 7.673295186e+02 1.02 7.253036309e+02 1.04 6.854617555e+02 1.06 6.476936611e+02 1.08 6.118945797e+02 1.10 5.779649395e+02 1.12 5.458101089e+02 1.14 5.153401556e+02 1.16 4.864696150e+02 1.18 4.591172713e+02 1.20 4.332059490e+02 1.22 4.086623146e+02 1.24 3.854166877e+02 1.26 3.634028616e+02 1.28 3.425579326e+02 1.30 3.228221377e+02 1.32 3.041386997e+02 1.34 2.864536807e+02 1.36 2.697158422e+02 1.38 2.538765120e+02 1.40 2.388894576e+02 1.42 2.247107665e+02 1.44 2.112987311e+02 1.46 1.986137399e+02 1.48 1.866181745e+02 1.50 1.752763106e+02 1.52 1.645542245e+02 1.54 1.544197039e+02 1.56 1.448421633e+02 1.58 1.357925635e+02 1.60 1.272433346e+02 1.62 1.191683032e+02 1.64 1.115426233e+02 1.66 1.043427101e+02 1.68 9.754617730e+01 1.70 9.113177770e+01 1.72 8.507934612e+01 1.74 7.936974572e+01 1.76 7.398481664e+01 1.78 6.890732716e+01 1.80 6.412092749e+01 1.82 5.961010548e+01 1.84 5.536014481e+01 1.86 5.135708515e+01 1.88 4.758768416e+01 1.90 4.403938152e+01 1.92 4.070026472e+01 1.94 3.755903635e+01 1.96 3.460498332e+01 1.98 3.182794732e+01 2.00 2.921829684e+01 2.02 2.676690067e+01 2.04 2.446510255e+01 2.06 2.230469717e+01 2.08 2.027790735e+01 2.10 1.837736236e+01 2.12 1.659607725e+01 2.14 1.492743331e+01 2.16 1.336515943e+01 2.18 1.190331439e+01 2.20 1.053627011e+01 2.22 9.258695572e+00 2.24 8.065541764e+00 2.26 6.952027180e+00 2.28 5.913624151e+00 2.30 4.946045850e+00 2.32 4.045233898e+00 2.34 3.207346653e+00 2.36 2.428748051e+00 2.38 1.705997004e+00 2.40 1.035837361e+00 2.42 4.151883428e-01 2.44 -1.588645316e-01 2.46 -6.890872621e-01 2.48 -1.178735388e+00 2.50 -1.630980700e+00 2.52 -2.044672255e+00 2.54 -2.424136650e+00 2.56 -2.771456419e+00 2.58 -3.088939744e+00 2.60 -3.381301142e+00 2.62 -3.645722319e+00 2.64 -3.882859190e+00 2.66 -4.096672210e+00 2.68 -4.288641281e+00 2.70 -4.460163583e+00 2.72 -4.612557944e+00 2.74 -4.747068983e+00 2.76 -4.864871052e+00 2.78 -4.967071963e+00 2.80 -5.054716532e+00 2.82 -5.128789943e+00 2.84 -5.190220928e+00 2.86 -5.239884791e+00 2.88 -5.278606279e+00 2.90 -5.307162293e+00 2.92 -5.326284472e+00 2.94 -5.336661635e+00 2.96 -5.338942093e+00 2.98 -5.333735855e+00 3.00 -5.321616704e+00 3.02 -5.302886623e+00 3.04 -5.275113194e+00 3.06 -5.237720075e+00 3.08 -5.203118059e+00 3.10 -5.164151628e+00 3.12 -5.121059646e+00 3.14 -5.074211456e+00 3.16 -5.023953424e+00 3.18 -4.970610214e+00 3.20 -4.914486001e+00 3.22 -4.855865615e+00 3.24 -4.795015627e+00 3.26 -4.732185381e+00 3.28 -4.667607963e+00 3.30 -4.601501123e+00 3.32 -4.534068149e+00 3.34 -4.465498693e+00 3.36 -4.395969551e+00 3.38 -4.325645404e+00 3.40 -4.254679513e+00 3.42 -4.183214389e+00 3.44 -4.111382414e+00 3.46 -4.039306432e+00 3.48 -3.967100314e+00 3.50 -3.894869484e+00 3.52 -3.822711420e+00 3.54 -3.750716132e+00 3.56 -3.678966602e+00 3.58 -3.607539214e+00 3.60 -3.536504150e+00 3.62 -3.465925767e+00 3.64 -3.395862959e+00 3.66 -3.326369487e+00 3.68 -3.257494303e+00 3.70 -3.189281845e+00 3.72 -3.121772329e+00 3.74 -3.055002006e+00 3.76 -2.989003426e+00 3.78 -2.923805667e+00 3.80 -2.859434565e+00 3.82 -2.795912927e+00 3.84 -2.733260727e+00 3.86 -2.671495298e+00 3.88 -2.610631508e+00 3.90 -2.550681931e+00 3.92 -2.491656999e+00 3.94 -2.433565156e+00 3.96 -2.376412995e+00 3.98 -2.320205393e+00 4.00 -2.264945631e+00 4.02 -2.210635515e+00 4.04 -2.157275481e+00 4.06 -2.104864703e+00 4.08 -2.053401189e+00 4.10 -2.002881869e+00 4.12 -1.953302685e+00 4.14 -1.904658671e+00 4.16 -1.856944024e+00 4.18 -1.810152181e+00 4.20 -1.764275881e+00 4.22 -1.719307232e+00 4.24 -1.675237765e+00 4.26 -1.630048413e+00 4.28 -1.542742714e+00 4.30 -1.293830199e+00 4.32 -8.029525976e-01 4.34 -6.259184865e-01 4.36 -6.048071981e-01 4.38 -5.842443128e-01 4.40 -5.642192123e-01 4.42 -5.447213096e-01 4.44 -5.257400633e-01 4.46 -5.072649903e-01 4.48 -4.892856777e-01 4.50 -4.717917930e-01 4.52 -4.547730941e-01 4.54 -4.382194377e-01 4.56 -4.221207867e-01 4.58 -4.064672176e-01 4.60 -3.912489263e-01 4.62 -3.764562335e-01 4.64 -3.620795896e-01 4.66 -3.481095784e-01 4.68 -3.345369210e-01 4.70 -3.213524787e-01 4.72 -3.085472554e-01 4.74 -2.961124000e-01 4.76 -2.840392075e-01 4.78 -2.723191207e-01 4.80 -2.609437312e-01 4.82 -2.499047794e-01 4.84 -2.391941555e-01 4.86 -2.288038991e-01 4.88 -2.187261992e-01 4.90 -2.089533933e-01 4.92 -1.992776262e-01 4.94 -1.872273698e-01 4.96 -1.645952125e-01 4.98 -1.063105736e-01 5.00 -2.441060810e-22 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