# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Kim-Y-K-Jung-W-S-Lee-B-J--Ni-Al-Co # implementation = 2015--Kim-Y-K--Ni-Al-Co--LAMMPS--ipr1 # composition = AlCo2 # 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 2.304983040e+02 0.86 2.159356080e+02 0.88 2.022144771e+02 0.90 1.892884364e+02 0.92 1.771135100e+02 0.94 1.656480890e+02 0.96 1.548528061e+02 0.98 1.446904167e+02 1.00 1.351256863e+02 1.02 1.261252842e+02 1.04 1.176576821e+02 1.06 1.096930589e+02 1.08 1.022032096e+02 1.10 9.516145955e+01 1.12 8.854258320e+01 1.14 8.232272689e+01 1.16 7.647933587e+01 1.18 7.099108507e+01 1.20 6.583781359e+01 1.22 6.100046254e+01 1.24 5.646101627e+01 1.26 5.220244657e+01 1.28 4.820865991e+01 1.30 4.446444739e+01 1.32 4.095543738e+01 1.34 3.766805061e+01 1.36 3.458945764e+01 1.38 3.170753860e+01 1.40 2.901084503e+01 1.42 2.648856374e+01 1.44 2.413048258e+01 1.46 2.192695802e+01 1.48 1.986888443e+01 1.50 1.794766504e+01 1.52 1.615518435e+01 1.54 1.448378207e+01 1.56 1.292622844e+01 1.58 1.147570081e+01 1.60 1.012576152e+01 1.62 8.870336919e+00 1.64 7.703697523e+00 1.66 6.620439212e+00 1.68 5.615465435e+00 1.70 4.683970372e+00 1.72 3.821422987e+00 1.74 3.023551932e+00 1.76 2.286331264e+00 1.78 1.605966926e+00 1.80 9.788839475e-01 1.82 4.017143370e-01 1.84 -1.287143752e-01 1.86 -6.153899821e-01 1.88 -1.061125857e+00 1.90 -1.468570660e+00 1.92 -1.840217518e+00 1.94 -2.178412714e+00 1.96 -2.485363900e+00 1.98 -2.763147869e+00 2.00 -3.013717904e+00 2.02 -3.238910731e+00 2.04 -3.440453085e+00 2.06 -3.619967932e+00 2.08 -3.778980340e+00 2.10 -3.918923032e+00 2.12 -4.041141644e+00 2.14 -4.146899682e+00 2.16 -4.237383215e+00 2.18 -4.313705309e+00 2.20 -4.376910217e+00 2.22 -4.428485687e+00 2.24 -4.474130642e+00 2.26 -4.506628575e+00 2.28 -4.526212485e+00 2.30 -4.537010689e+00 2.32 -4.539730163e+00 2.34 -4.535032592e+00 2.36 -4.523537020e+00 2.38 -4.505822358e+00 2.40 -4.482429751e+00 2.42 -4.453864807e+00 2.44 -4.420599708e+00 2.46 -4.383075198e+00 2.48 -4.341702461e+00 2.50 -4.296864888e+00 2.52 -4.248919754e+00 2.54 -4.198199791e+00 2.56 -4.145014671e+00 2.58 -4.089652417e+00 2.60 -4.032380715e+00 2.62 -3.973448166e+00 2.64 -3.913085458e+00 2.66 -3.851506476e+00 2.68 -3.788909342e+00 2.70 -3.725477413e+00 2.72 -3.661385108e+00 2.74 -3.596816044e+00 2.76 -3.531882289e+00 2.78 -3.466678187e+00 2.80 -3.401364946e+00 2.82 -3.336054904e+00 2.84 -3.270851076e+00 2.86 -3.205847753e+00 2.88 -3.141131080e+00 2.90 -3.076779590e+00 2.92 -3.012864707e+00 2.94 -2.949451226e+00 2.96 -2.886597755e+00 2.98 -2.824357134e+00 3.00 -2.762776834e+00 3.02 -2.701899320e+00 3.04 -2.641762406e+00 3.06 -2.582399574e+00 3.08 -2.523840287e+00 3.10 -2.466110271e+00 3.12 -2.409231789e+00 3.14 -2.353223891e+00 3.16 -2.298102651e+00 3.18 -2.243881390e+00 3.20 -2.190570887e+00 3.22 -2.138179569e+00 3.24 -2.086713696e+00 3.26 -2.036177532e+00 3.28 -1.986573506e+00 3.30 -1.937902360e+00 3.32 -1.890163287e+00 3.34 -1.843354068e+00 3.36 -1.797471186e+00 3.38 -1.752509948e+00 3.40 -1.708464584e+00 3.42 -1.665328352e+00 3.44 -1.623093628e+00 3.46 -1.581751991e+00 3.48 -1.541294308e+00 3.50 -1.501710802e+00 3.52 -1.462991129e+00 3.54 -1.425124435e+00 3.56 -1.388099422e+00 3.58 -1.351904402e+00 3.60 -1.316527346e+00 3.62 -1.281955937e+00 3.64 -1.248177609e+00 3.66 -1.215179593e+00 3.68 -1.182948949e+00 3.70 -1.151472608e+00 3.72 -1.120737399e+00 3.74 -1.090730078e+00 3.76 -1.061437363e+00 3.78 -1.032845948e+00 3.80 -1.004942537e+00 3.82 -9.777148755e-01 3.84 -9.512554874e-01 3.86 -9.256868580e-01 3.88 -8.971202739e-01 3.90 -8.657938137e-01 3.92 -8.429678661e-01 3.94 -8.206681568e-01 3.96 -7.988849611e-01 3.98 -7.776086088e-01 4.00 -7.568294921e-01 4.02 -7.365380746e-01 4.04 -7.167248978e-01 4.06 -6.973805883e-01 4.08 -6.784958633e-01 4.10 -6.600615362e-01 4.12 -6.420685215e-01 4.14 -6.245078388e-01 4.16 -6.073706173e-01 4.18 -5.906480985e-01 4.20 -5.743316394e-01 4.22 -5.584127155e-01 4.24 -5.428829225e-01 4.26 -5.277339783e-01 4.28 -5.129577250e-01 4.30 -4.985461296e-01 4.32 -4.844912857e-01 4.34 -4.707854136e-01 4.36 -4.574208612e-01 4.38 -4.443901046e-01 4.40 -4.316857476e-01 4.42 -4.185276373e-01 4.44 -3.951809441e-01 4.46 -3.351313076e-01 4.48 -1.943393863e-01 4.50 -2.986358898e-22 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