# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = ClId2 # 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 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 1.645142655e+03 1.16 1.546701378e+03 1.18 1.455133727e+03 1.20 1.369887344e+03 1.22 1.290449621e+03 1.24 1.216356682e+03 1.26 1.147189567e+03 1.28 1.082560778e+03 1.30 1.022126405e+03 1.32 9.655641771e+02 1.34 9.125723522e+02 1.36 8.628881675e+02 1.38 8.162681078e+02 1.40 7.724822202e+02 1.42 7.313328213e+02 1.44 6.926352811e+02 1.46 6.562213334e+02 1.48 6.219337811e+02 1.50 5.896325309e+02 1.52 5.591876965e+02 1.54 5.304780086e+02 1.56 5.033946488e+02 1.58 4.778339031e+02 1.60 4.537049484e+02 1.62 4.309205315e+02 1.64 4.093966560e+02 1.66 3.890543871e+02 1.68 3.698207741e+02 1.70 3.516226666e+02 1.72 3.343983286e+02 1.74 3.180901758e+02 1.76 3.026402391e+02 1.78 2.879938447e+02 1.80 2.741035871e+02 1.82 2.609228564e+02 1.84 2.484110162e+02 1.86 2.365292525e+02 1.88 2.252442778e+02 1.90 2.145230407e+02 1.92 2.043343478e+02 1.94 1.946496504e+02 1.96 1.854430312e+02 1.98 1.766889755e+02 2.00 1.683634557e+02 2.02 1.604426254e+02 2.04 1.529050881e+02 2.06 1.457311437e+02 2.08 1.389048567e+02 2.10 1.324081406e+02 2.12 1.262237478e+02 2.14 1.203357328e+02 2.16 1.147307941e+02 2.18 1.093949295e+02 2.20 1.043148836e+02 2.22 9.947801569e+01 2.24 9.487219919e+01 2.26 9.048525810e+01 2.28 8.630654218e+01 2.30 8.232519266e+01 2.32 7.853013604e+01 2.34 7.490944716e+01 2.36 7.145680881e+01 2.38 6.816288307e+01 2.40 6.501876788e+01 2.42 6.201617148e+01 2.44 5.914740677e+01 2.46 5.640537876e+01 2.48 5.378356447e+01 2.50 5.127598518e+01 2.52 4.887717165e+01 2.54 4.658212330e+01 2.56 4.438626316e+01 2.58 4.228539021e+01 2.60 4.027507232e+01 2.62 3.835203362e+01 2.64 3.651345689e+01 2.66 3.475609872e+01 2.68 3.307690055e+01 2.70 3.147295455e+01 2.72 2.994147539e+01 2.74 2.847977757e+01 2.76 2.708525794e+01 2.78 2.575404969e+01 2.80 2.448540990e+01 2.82 2.327683194e+01 2.84 2.212567926e+01 2.86 2.102880451e+01 2.88 1.998504531e+01 2.90 1.899206102e+01 2.92 1.804751155e+01 2.94 1.714911575e+01 2.96 1.629464747e+01 2.98 1.548193386e+01 3.00 1.470885589e+01 3.02 1.397335081e+01 3.04 1.327341632e+01 3.06 1.260711598e+01 3.08 1.197258555e+01 3.10 1.136803950e+01 3.12 1.079177752e+01 3.14 1.024219022e+01 3.16 9.717763912e+00 3.18 9.216989271e+00 3.20 8.738558096e+00 3.22 8.281400586e+00 3.24 7.844388338e+00 3.26 7.426490581e+00 3.28 7.026768509e+00 3.30 6.644368365e+00 3.32 6.278513578e+00 3.34 5.928496281e+00 3.36 5.593668568e+00 3.38 5.273433784e+00 3.40 4.967238165e+00 3.42 4.674563054e+00 3.44 4.394917891e+00 3.46 4.127834101e+00 3.48 3.872859964e+00 3.50 3.629556475e+00 3.52 3.397494169e+00 3.54 3.176250851e+00 3.56 2.965410127e+00 3.58 2.764560626e+00 3.60 2.573295801e+00 3.62 2.391214174e+00 3.64 2.217235545e+00 3.66 2.051433235e+00 3.68 1.893662600e+00 3.70 1.743750879e+00 3.72 1.601316225e+00 3.74 1.465960950e+00 3.76 1.337307250e+00 3.78 1.214996688e+00 3.80 1.098689716e+00 3.82 9.880652112e-01 3.84 8.828200330e-01 3.86 7.826685940e-01 3.88 6.873424266e-01 3.90 5.965897389e-01 3.92 5.101749456e-01 3.94 4.278781622e-01 3.96 3.494946530e-01 3.98 2.748342257e-01 4.00 2.037205691e-01 4.02 1.359905321e-01 4.04 7.118576680e-02 4.06 9.501095461e-03 4.08 -4.915295953e-02 4.10 -1.049073850e-01 4.12 -1.578823045e-01 4.14 -2.081881030e-01 4.16 -2.559265267e-01 4.18 -3.011917415e-01 4.20 -3.440713299e-01 4.22 -3.846472168e-01 4.24 -4.229965104e-01 4.26 -4.591922542e-01 4.28 -4.933040852e-01 4.30 -5.253987970e-01 4.32 -5.555408116e-01 4.34 -5.837925622e-01 4.36 -6.102147955e-01 4.38 -6.348667975e-01 4.40 -6.578065558e-01 4.42 -6.790908640e-01 4.44 -6.987753787e-01 4.46 -7.169146389e-01 4.48 -7.335620561e-01 4.50 -7.490010948e-01 4.52 -7.630831964e-01 4.54 -7.757685110e-01 4.56 -7.871156227e-01 4.58 -7.971802631e-01 4.60 -8.060154381e-01 4.62 -8.136715548e-01 4.64 -8.201965482e-01 4.66 -8.256360094e-01 4.68 -8.300333123e-01 4.70 -8.334297421e-01 4.72 -8.358646225e-01 4.74 -8.373754428e-01 4.76 -8.379979844e-01 4.78 -8.377664457e-01 4.80 -8.367135656e-01 4.82 -8.348707445e-01 4.84 -8.322681620e-01 4.86 -8.289348918e-01 4.88 -8.248990123e-01 4.90 -8.201877115e-01 4.92 -8.148273879e-01 4.94 -8.088437442e-01 4.96 -8.022618755e-01 4.98 -7.951063495e-01 5.00 -7.874012802e-01 5.02 -7.791703936e-01 5.04 -7.704370854e-01 5.06 -7.612244711e-01 5.08 -7.515554281e-01 5.10 -7.414526297e-01 5.12 -7.309385720e-01 5.14 -7.200355935e-01 5.16 -7.087658877e-01 5.18 -6.971515103e-01 5.20 -6.852143799e-01 5.22 -6.729762745e-01 5.24 -6.604588241e-01 5.26 -6.476834989e-01 5.28 -6.346715965e-01 5.30 -6.214442258e-01 5.32 -6.080222907e-01 5.34 -5.944264735e-01 5.36 -5.806772175e-01 5.38 -5.667947117e-01 5.40 -5.527988756e-01 5.42 -5.387093462e-01 5.44 -5.245454659e-01 5.46 -5.103262732e-01 5.48 -4.960704945e-01 5.50 -4.817965377e-01 5.52 -4.675224874e-01 5.54 -4.532661016e-01 5.56 -4.390448080e-01 5.58 -4.248757019e-01 5.60 -4.107755436e-01 5.62 -3.967607544e-01 5.64 -3.828474125e-01 5.66 -3.690512462e-01 5.68 -3.553876258e-01 5.70 -3.418715528e-01 5.72 -3.285176454e-01 5.74 -3.153401222e-01 5.76 -3.023527815e-01 5.78 -2.895689783e-01 5.80 -2.770015972e-01 5.82 -2.646630227e-01 5.84 -2.525651070e-01 5.86 -2.407191347e-01 5.88 -2.291357868e-01 5.90 -2.178251019e-01 5.92 -2.067964385e-01 5.94 -1.960584363e-01 5.96 -1.856189783e-01 5.98 -1.754851555e-01 6.00 -1.656632328e-01