# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # composition = CdS2 # 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 3.431144279e+04 0.82 2.960273646e+04 0.84 2.561444825e+04 0.86 2.223409377e+04 0.88 1.935392061e+04 0.90 1.687326368e+04 0.92 1.472769633e+04 0.94 1.287517085e+04 0.96 1.127930503e+04 0.98 9.909189625e+03 1.00 8.738859737e+03 1.02 7.741189515e+03 1.04 6.886286466e+03 1.06 6.144134495e+03 1.08 5.490184781e+03 1.10 4.910034413e+03 1.12 4.394845635e+03 1.14 3.937233824e+03 1.16 3.530824776e+03 1.18 3.169135565e+03 1.20 2.845386439e+03 1.22 2.553943863e+03 1.24 2.291620025e+03 1.26 2.056937866e+03 1.28 1.848511245e+03 1.30 1.664565028e+03 1.32 1.502956869e+03 1.34 1.361282392e+03 1.36 1.237040134e+03 1.38 1.127805645e+03 1.40 1.031315175e+03 1.42 9.454026121e+02 1.44 8.679634573e+02 1.46 7.971833390e+02 1.48 7.317807367e+02 1.50 6.709216924e+02 1.52 6.140679613e+02 1.54 5.609396929e+02 1.56 5.114134484e+02 1.58 4.653964615e+02 1.60 4.227801665e+02 1.62 3.834403062e+02 1.64 3.472449540e+02 1.66 3.140647968e+02 1.68 2.837825556e+02 1.70 2.562965983e+02 1.72 2.315139614e+02 1.74 2.093333477e+02 1.76 1.896278469e+02 1.78 1.722359120e+02 1.80 1.569577852e+02 1.82 1.435548698e+02 1.84 1.317542266e+02 1.86 1.212621681e+02 1.88 1.117904122e+02 1.90 1.030927807e+02 1.92 9.499802324e+01 1.94 8.741475037e+01 1.96 8.030307754e+01 1.98 7.364449352e+01 2.00 6.742882472e+01 2.02 6.164797973e+01 2.04 5.629296119e+01 2.06 5.135322888e+01 2.08 4.681653117e+01 2.10 4.266871535e+01 2.12 3.889357844e+01 2.14 3.547272936e+01 2.16 3.238549904e+01 2.18 2.960892457e+01 2.20 2.711781451e+01 2.22 2.488496449e+01 2.24 2.288153239e+01 2.26 2.107766177e+01 2.28 1.944333781e+01 2.30 1.794950941e+01 2.32 1.656940275e+01 2.34 1.527987097e+01 2.36 1.406253569e+01 2.38 1.290440747e+01 2.40 1.179770402e+01 2.42 1.073876450e+01 2.44 9.726334327e+00 2.46 8.759963987e+00 2.48 7.839228086e+00 2.50 6.963649059e+00 2.52 6.132753249e+00 2.54 5.346076418e+00 2.56 4.603156372e+00 2.58 3.903525965e+00 2.60 3.246705315e+00 2.62 2.632194422e+00 2.64 2.059465710e+00 2.66 1.527956593e+00 2.68 1.037061660e+00 2.70 5.861270847e-01 2.72 1.744410588e-01 2.74 -1.987720347e-01 2.76 -5.343580153e-01 2.78 -8.332397186e-01 2.80 -1.096422446e+00 2.82 -1.325000899e+00 2.84 -1.520161372e+00 2.86 -1.683187120e+00 2.88 -1.815460652e+00 2.90 -1.918465167e+00 2.92 -1.993784521e+00 2.94 -2.043101500e+00 2.96 -2.068194111e+00 2.98 -2.070929729e+00 3.00 -2.053256744e+00 3.02 -2.017193554e+00 3.04 -1.964814668e+00 3.06 -1.898233766e+00 3.08 -1.819583641e+00 3.10 -1.730993040e+00 3.12 -1.634560575e+00 3.14 -1.532326071e+00 3.16 -1.426239949e+00 3.18 -1.318131561e+00 3.20 -1.209677769e+00 3.22 -1.102373480e+00 3.24 -9.975063347e-01 3.26 -8.961382150e-01 3.28 -7.990965649e-01 3.30 -7.069786394e-01 3.32 -6.201713070e-01 3.34 -5.388876972e-01 3.36 -4.632193389e-01 3.38 -3.931982977e-01 3.40 -3.288585692e-01 3.42 -2.702812640e-01 3.44 -2.176073286e-01 3.46 -1.710089135e-01 3.48 -1.306271500e-01 3.50 -9.650163987e-02 3.52 -6.851878906e-02 3.54 -4.638781944e-02 3.56 -2.963742409e-02 3.58 -1.762843751e-02 3.60 -9.584678468e-03 3.62 -4.645012591e-03 3.64 -1.936190037e-03 3.66 -6.588587387e-04 3.68 -1.690413769e-04 3.70 -2.879094544e-05 3.72 -2.619097222e-06 3.74 -8.492891157e-08 3.76 -4.207130663e-10 3.78 -3.801456851e-14 3.80 -4.357159148e-23 3.82 -1.877298155e-59 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