# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Nouranian-S-Tschopp-M-A-Gwaltney-S-R-et-al--CH # implementation = 2014--Nouranian-S--CH--ipr1 # composition = C2H # 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 2.761103728e+02 0.66 2.560399922e+02 0.68 2.374871940e+02 0.70 2.203191607e+02 0.72 2.044176439e+02 0.74 1.896769653e+02 0.76 1.760023411e+02 0.78 1.633084733e+02 0.80 1.515183575e+02 0.82 1.405622712e+02 0.84 1.303769102e+02 0.86 1.209046494e+02 0.88 1.120929066e+02 0.90 1.038935935e+02 0.92 9.626263950e+01 0.94 8.915957795e+01 0.96 8.254718433e+01 0.98 7.639115955e+01 1.00 7.065985141e+01 1.02 6.532400884e+01 1.04 6.035656445e+01 1.06 5.573244139e+01 1.08 5.142838135e+01 1.10 4.742279096e+01 1.12 4.369560412e+01 1.14 4.022815828e+01 1.16 3.700308311e+01 1.18 3.400419977e+01 1.20 3.121642981e+01 1.22 2.862571244e+01 1.24 2.621892924e+01 1.26 2.398383552e+01 1.28 2.190899755e+01 1.30 1.998373517e+01 1.32 1.819806901e+01 1.34 1.654267211e+01 1.36 1.500882527e+01 1.38 1.358837590e+01 1.40 1.227370007e+01 1.42 1.105766731e+01 1.44 9.933608079e+00 1.46 8.895283558e+00 1.48 7.936857628e+00 1.50 7.052870805e+00 1.52 6.238215988e+00 1.54 5.488115885e+00 1.56 4.798101955e+00 1.58 4.163994774e+00 1.60 3.581885700e+00 1.62 3.048119744e+00 1.64 2.559279558e+00 1.66 2.112170454e+00 1.68 1.703806394e+00 1.70 1.331396860e+00 1.72 9.923345641e-01 1.74 6.841839281e-01 1.76 4.046702838e-01 1.78 1.516697478e-01 1.80 -7.680027730e-02 1.82 -2.825900149e-01 1.84 -4.674256779e-01 1.86 -6.329173204e-01 1.88 -7.805662092e-01 1.90 -9.117717471e-01 1.92 -1.027837976e+00 1.94 -1.129979688e+00 1.96 -1.219328167e+00 1.98 -1.296936589e+00 2.00 -1.363785101e+00 2.02 -1.420785595e+00 2.04 -1.468786212e+00 2.06 -1.508575580e+00 2.08 -1.540886811e+00 2.10 -1.566401282e+00 2.12 -1.585752212e+00 2.14 -1.599528053e+00 2.16 -1.608275729e+00 2.18 -1.612503727e+00 2.20 -1.612685086e+00 2.22 -1.609260302e+00 2.24 -1.602640188e+00 2.26 -1.593208758e+00 2.28 -1.581326176e+00 2.30 -1.567331888e+00 2.32 -1.551548078e+00 2.34 -1.534283656e+00 2.36 -1.515839131e+00 2.38 -1.496512941e+00 2.40 -1.476610210e+00 2.42 -1.456455747e+00 2.44 -1.436414746e+00 2.46 -1.416928486e+00 2.48 -1.398581839e+00 2.50 -1.382246918e+00 2.52 -1.369443456e+00 2.54 -1.363517470e+00 2.56 -1.376458967e+00 2.58 -1.442563334e+00 2.60 -1.397274719e+00 2.62 -1.349444861e+00 2.64 -1.301376866e+00 2.66 -1.253773407e+00 2.68 -1.206968520e+00 2.70 -1.161150605e+00 2.72 -1.116434811e+00 2.74 -1.072893724e+00 2.76 -1.030572707e+00 2.78 -9.894984987e-01 2.80 -9.496844673e-01 2.82 -9.111340370e-01 2.84 -8.738430467e-01 2.86 -8.378014455e-01 2.88 -8.029945530e-01 2.90 -7.694040261e-01 2.92 -7.350303682e-01 2.94 -6.756146985e-01 2.96 -5.340800409e-01 2.98 -2.619559434e-01 3.00 -3.505146181e-23 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