# 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 = Na2Rb # 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 8.019325686e+02 1.12 nan 1.14 7.026566219e+02 1.16 6.584047064e+02 1.18 6.173398040e+02 1.20 5.791999128e+02 1.22 5.437415576e+02 1.24 5.107500233e+02 1.26 4.800261173e+02 1.28 4.513911862e+02 1.30 4.246810243e+02 1.32 3.997439509e+02 1.34 3.764432940e+02 1.36 3.546563980e+02 1.38 3.342676732e+02 1.40 3.151735807e+02 1.42 2.972813112e+02 1.44 2.805036732e+02 1.46 2.647618083e+02 1.48 2.499825664e+02 1.50 2.361000797e+02 1.52 2.230527538e+02 1.54 2.107865993e+02 1.56 1.992484644e+02 1.58 1.883901433e+02 1.60 1.781697155e+02 1.62 1.685455489e+02 1.64 1.594790292e+02 1.66 1.509345855e+02 1.68 1.428782532e+02 1.70 1.352786716e+02 1.72 1.281082972e+02 1.74 1.213411502e+02 1.76 1.149519934e+02 1.78 1.089170523e+02 1.80 1.032148524e+02 1.82 9.782548881e+01 1.84 9.272933349e+01 1.86 8.790970008e+01 1.88 8.334955342e+01 1.90 7.903410849e+01 1.92 7.494910429e+01 1.94 7.108100615e+01 1.96 6.741718541e+01 1.98 6.394582035e+01 2.00 6.065567634e+01 2.02 5.753640505e+01 2.04 5.457770537e+01 2.06 5.177210939e+01 2.08 4.911094122e+01 2.10 4.658609679e+01 2.12 4.418999100e+01 2.14 4.191551251e+01 2.16 3.975598566e+01 2.18 3.770513921e+01 2.20 3.575708050e+01 2.22 3.390627412e+01 2.24 3.214752368e+01 2.26 3.047581978e+01 2.28 2.888676416e+01 2.30 2.737556955e+01 2.32 2.593817851e+01 2.34 2.457179065e+01 2.36 2.327279611e+01 2.38 2.203783690e+01 2.40 2.086378304e+01 2.42 1.974770951e+01 2.44 1.868687464e+01 2.46 1.767869999e+01 2.48 1.672075216e+01 2.50 1.581072644e+01 2.52 1.494600400e+01 2.54 1.412500690e+01 2.56 1.334576960e+01 2.58 1.260634999e+01 2.60 1.190473530e+01 2.62 1.123922118e+01 2.64 1.060823957e+01 2.66 1.001011815e+01 2.68 9.443250754e+00 2.70 8.906093575e+00 2.72 8.397162200e+00 2.74 7.915000841e+00 2.76 7.457817720e+00 2.78 7.024882988e+00 2.80 6.614882881e+00 2.82 6.226500064e+00 2.84 5.858668833e+00 2.86 5.510252984e+00 2.88 5.180170953e+00 2.90 4.867394382e+00 2.92 4.570946859e+00 2.94 4.289902753e+00 2.96 4.023386133e+00 2.98 3.770569697e+00 3.00 3.530673695e+00 3.02 3.302964783e+00 3.04 3.086754797e+00 3.06 2.881399403e+00 3.08 2.686296618e+00 3.10 2.500885182e+00 3.12 2.324642781e+00 3.14 2.157084143e+00 3.16 1.997758986e+00 3.18 1.846224162e+00 3.20 1.702093625e+00 3.22 1.565048157e+00 3.24 1.434687389e+00 3.26 1.310717487e+00 3.28 1.192924420e+00 3.30 1.081033515e+00 3.32 9.747886355e-01 3.34 8.739500549e-01 3.36 7.782924771e-01 3.38 6.876032365e-01 3.40 6.016806777e-01 3.42 5.203327201e-01 3.44 4.433756058e-01 3.46 3.706328285e-01 3.48 3.019342322e-01 3.50 2.371152724e-01 3.52 1.760164251e-01 3.54 1.184827305e-01 3.56 6.436345690e-02 3.58 1.351186827e-02 3.60 -3.422043426e-02 3.62 -7.934318729e-02 3.64 -1.215279402e-01 3.66 -1.609221271e-01 3.68 -1.976669448e-01 3.70 -2.318974263e-01 3.72 -2.637426330e-01 3.74 -2.933258233e-01 3.76 -3.207646030e-01 3.78 -3.461710656e-01 3.80 -3.696519267e-01 3.82 -3.913086589e-01 3.84 -4.112376308e-01 3.86 -4.295302546e-01 3.88 -4.462731438e-01 3.90 -4.615482823e-01 3.92 -4.754332077e-01 3.94 -4.880012052e-01 3.96 -4.993517001e-01 3.98 -5.096437776e-01 4.00 -5.187846010e-01 4.02 -5.268374389e-01 4.04 -5.338617587e-01 4.06 -5.399135240e-01 4.08 -5.450454825e-01 4.10 -5.493074429e-01 4.12 -5.527465365e-01 4.14 -5.554074613e-01 4.16 -5.573327076e-01 4.18 -5.585627622e-01 4.20 -5.591362913e-01 4.22 -5.590903020e-01 4.24 -5.584602810e-01 4.26 -5.572803134e-01 4.28 -5.555831801e-01 4.30 -5.534004370e-01 4.32 -5.507624768e-01 4.34 -5.476985748e-01 4.36 -5.442369222e-01 4.38 -5.404046469e-01 4.40 -5.362278252e-01 4.42 -5.317314868e-01 4.44 -5.269396129e-01 4.46 -5.218751325e-01 4.48 -5.165599156e-01 4.50 -5.110777346e-01 4.52 -5.053950482e-01 4.54 -4.995058967e-01 4.56 -4.934302731e-01 4.58 -4.871867695e-01 4.60 -4.807926207e-01 4.62 -4.742637520e-01 4.64 -4.676148292e-01 4.66 -4.608593113e-01 4.68 -4.540095068e-01 4.70 -4.470766318e-01 4.72 -4.400708708e-01 4.74 -4.330014399e-01 4.76 -4.258766509e-01 4.78 -4.187039775e-01 4.80 -4.114901226e-01 4.82 -4.042410855e-01 4.84 -3.969622301e-01 4.86 -3.896583521e-01 4.88 -3.823337462e-01 4.90 -3.749922719e-01 4.92 -3.676374174e-01 4.94 -3.602723622e-01 4.96 -3.529000369e-01 4.98 -3.455231802e-01 5.00 -3.381443931e-01 5.02 -3.307661896e-01 5.04 -3.233910435e-01 5.06 -3.160214313e-01 5.08 -3.086598715e-01 5.10 -3.013089587e-01 5.12 -2.939713938e-01 5.14 -2.866500098e-01 5.16 -2.793477924e-01 5.18 -2.720678969e-01 5.20 -2.648136597e-01 5.22 -2.575886064e-01 5.24 -2.503964544e-01 5.26 -2.432411126e-01 5.28 -2.361266760e-01 5.30 -2.290574178e-01 5.32 -2.220377769e-01 5.34 -2.150723428e-01 5.36 -2.081658379e-01 5.38 -2.013230966e-01 5.40 -1.945490425e-01 5.42 -1.878486638e-01 5.44 -1.812269872e-01 5.46 -1.746890502e-01 5.48 -1.682398727e-01 5.50 -1.618844288e-01 5.52 -1.556276176e-01 5.54 -1.494742342e-01 5.56 -1.434289418e-01 5.58 -1.374962440e-01 5.60 -1.316946857e-01 5.62 -1.260562162e-01 5.64 -1.205345491e-01 5.66 -1.151342116e-01 5.68 -1.098593676e-01 5.70 -1.047138063e-01 5.72 -9.970093313e-02 5.74 -9.482376156e-02 5.76 -9.008490834e-02 5.78 -8.548659009e-02 5.80 -8.103062226e-02 5.82 -7.671842028e-02 5.84 -7.255100274e-02 5.86 -6.852899666e-02 5.88 -6.465264479e-02 5.90 -6.092181474e-02 5.92 -5.733600997e-02 5.94 -5.389438246e-02 5.96 -5.059574688e-02 5.98 -4.743859626e-02 6.00 -4.442111881e-02