# 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 = CsId2 # 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 nan 1.16 nan 1.18 nan 1.20 nan 1.22 nan 1.24 nan 1.26 nan 1.28 nan 1.30 nan 1.32 nan 1.34 1.158901480e+06 1.36 9.633825261e+05 1.38 8.029629548e+05 1.40 6.709690389e+05 1.42 5.620657134e+05 1.44 4.719737848e+05 1.46 3.972502859e+05 1.48 3.351177562e+05 1.50 2.833280176e+05 1.52 2.400567004e+05 1.54 2.038187558e+05 1.56 1.734027579e+05 1.58 1.478171185e+05 1.60 1.262489586e+05 1.62 1.080296487e+05 1.64 9.260799197e+04 1.66 7.952866042e+04 1.68 6.841454197e+04 1.70 5.895264917e+04 1.72 5.088266464e+04 1.74 4.398749336e+04 1.76 3.808585784e+04 1.78 3.302605183e+04 1.80 2.868081104e+04 1.82 2.494311703e+04 1.84 2.172301451e+04 1.86 1.894454739e+04 1.88 1.654352623e+04 1.90 1.446560041e+04 1.92 1.266473496e+04 1.94 1.110179050e+04 1.96 9.743479351e+03 1.98 8.561392065e+03 2.00 7.531342933e+03 2.02 6.632635793e+03 2.04 5.847542815e+03 2.06 5.160862033e+03 2.08 4.559522340e+03 2.10 4.032312388e+03 2.12 3.569571697e+03 2.14 3.162957646e+03 2.16 2.805275912e+03 2.18 2.490302820e+03 2.20 2.212643392e+03 2.22 1.967629021e+03 2.24 1.751207641e+03 2.26 1.559854227e+03 2.28 1.390503244e+03 2.30 1.240484004e+03 2.32 1.107467521e+03 2.34 9.894133657e+02 2.36 8.845469132e+02 2.38 7.913211957e+02 2.40 7.083741164e+02 2.42 6.345114933e+02 2.44 5.686836694e+02 2.46 5.099720376e+02 2.48 4.575669221e+02 2.50 4.107557388e+02 2.52 3.689061772e+02 2.54 3.314679883e+02 2.56 2.979545258e+02 2.58 2.679338989e+02 2.60 2.410236806e+02 2.62 2.168862545e+02 2.64 1.952227074e+02 2.66 1.757676646e+02 2.68 1.582858442e+02 2.70 1.425683073e+02 2.72 1.284291699e+02 2.74 1.157021124e+02 2.76 1.042404438e+02 2.78 9.391413267e+01 2.80 8.460636855e+01 2.82 7.621294738e+01 2.84 6.864067841e+01 2.86 6.180590552e+01 2.88 5.563539542e+01 2.90 5.006221712e+01 2.92 4.502705954e+01 2.94 4.047664100e+01 2.96 3.636310515e+01 2.98 3.264352191e+01 3.00 2.927935413e+01 3.02 2.623598524e+01 3.04 2.348081324e+01 3.06 2.098707510e+01 3.08 1.873015640e+01 3.10 1.668734377e+01 3.12 1.483817833e+01 3.14 1.316423686e+01 3.16 1.164891651e+01 3.18 1.027709701e+01 3.20 9.035266797e+00 3.22 7.911372896e+00 3.24 6.894393937e+00 3.26 5.974381624e+00 3.28 5.142353781e+00 3.30 4.390203369e+00 3.32 3.710604909e+00 3.34 3.096921436e+00 3.36 2.543162715e+00 3.38 2.043908617e+00 3.40 1.594251537e+00 3.42 1.189744451e+00 3.44 8.263540986e-01 3.46 4.998964084e-01 3.48 2.073109250e-01 3.50 -5.403874133e-02 3.52 -2.869264679e-01 3.54 -4.938894598e-01 3.56 -6.772424960e-01 3.58 -8.391008308e-01 3.60 -9.814009800e-01 3.62 -1.105917880e+00 3.64 -1.214280052e+00 3.66 -1.307982990e+00 3.68 -1.388621829e+00 3.70 -1.457209805e+00 3.72 -1.514885803e+00 3.74 -1.562728967e+00 3.76 -1.601729890e+00 3.78 -1.632797247e+00 3.80 -1.656788703e+00 3.82 -1.674466758e+00 3.84 -1.686529093e+00 3.86 -1.693569657e+00 3.88 -1.696163499e+00 3.90 -1.694837365e+00 3.92 -1.690067479e+00 3.94 -1.682283012e+00 3.96 -1.671869404e+00 3.98 -1.659171549e+00 4.00 -1.644496887e+00 4.02 -1.628118376e+00 4.04 -1.610277385e+00 4.06 -1.591184885e+00 4.08 -1.571028422e+00 4.10 -1.549971759e+00 4.12 -1.528251873e+00 4.14 -1.505922997e+00 4.16 -1.483046352e+00 4.18 -1.459715863e+00 4.20 -1.436012569e+00 4.22 -1.412006353e+00 4.24 -1.387757511e+00 4.26 -1.363318149e+00 4.28 -1.338733438e+00 4.30 -1.314042695e+00 4.32 -1.289280338e+00 4.34 -1.264476689e+00 4.36 -1.239658656e+00 4.38 -1.214850302e+00 4.40 -1.190073310e+00 4.42 -1.165347355e+00 4.44 -1.140690410e+00 4.46 -1.116118968e+00 4.48 -1.091648230e+00 4.50 -1.067523451e+00 4.52 -1.043558006e+00 4.54 -1.019674259e+00 4.56 -9.958933935e-01 4.58 -9.722342309e-01 4.60 -9.487134390e-01 4.62 -9.253457342e-01 4.64 -9.021440713e-01 4.66 -8.791195590e-01 4.68 -8.562803115e-01 4.70 -8.336375203e-01 4.72 -8.111987856e-01 4.74 -7.889707799e-01 4.76 -7.669593927e-01 4.78 -7.451698686e-01 4.80 -7.236069387e-01 4.82 -7.022749449e-01 4.84 -6.811779577e-01 4.86 -6.603198858e-01 4.88 -6.397045774e-01 4.90 -6.193359131e-01 4.92 -5.992178895e-01 4.94 -5.793546924e-01 4.96 -5.597506008e-01 4.98 -5.404098385e-01 5.00 -5.213382809e-01 5.02 -5.025413804e-01 5.04 -4.840249822e-01 5.06 -4.657953301e-01 5.08 -4.478590589e-01 5.10 -4.302231765e-01 5.12 -4.128950335e-01 5.14 -3.958822822e-01 5.16 -3.791928263e-01 5.18 -3.628347599e-01 5.20 -3.468162992e-01 5.22 -3.311457070e-01 5.24 -3.158312101e-01 5.26 -3.008809138e-01 5.28 -2.863027120e-01 5.30 -2.721041957e-01 5.32 -2.582925622e-01 5.34 -2.448745242e-01 5.36 -2.318562227e-01 5.38 -2.192431438e-01 5.40 -2.070415958e-01 5.42 -1.952612399e-01 5.44 -1.838966699e-01 5.46 -1.729501687e-01 5.48 -1.624230423e-01 5.50 -1.523155856e-01 5.52 -1.426270591e-01 5.54 -1.333556763e-01 5.56 -1.244986017e-01 5.58 -1.160519605e-01 5.60 -1.080108575e-01 5.62 -1.003694072e-01 5.64 -9.312077285e-02 5.66 -8.625721390e-02 5.68 -7.977014208e-02 5.70 -7.365018382e-02 5.72 -6.788724879e-02 5.74 -6.247060322e-02 5.76 -5.738894703e-02 5.78 -5.263049350e-02 5.80 -4.818305053e-02 5.82 -4.403410234e-02 5.84 -4.017089061e-02 5.86 -3.658049416e-02 5.88 -3.324990619e-02 5.90 -3.016610836e-02 5.92 -2.731614104e-02 5.94 -2.468716906e-02 5.96 -2.226654255e-02 5.98 -2.004185241e-02 6.00 -1.800098025e-02