# 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 = Id2Li # 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 6.016347454e+07 1.16 4.446514731e+07 1.18 3.303171848e+07 1.20 2.465985577e+07 1.22 1.849800123e+07 1.24 1.394005201e+07 1.26 1.055219697e+07 1.28 8.022263040e+06 1.30 6.124431702e+06 1.32 4.694524481e+06 1.34 3.612590891e+06 1.36 2.790577639e+06 1.38 2.163547897e+06 1.40 1.683398684e+06 1.42 1.314342167e+06 1.44 1.029640344e+06 1.46 8.092351893e+05 1.48 6.380197728e+05 1.50 5.045720682e+05 1.52 4.002238890e+05 1.54 3.183727963e+05 1.56 2.539718980e+05 1.58 2.031500898e+05 1.60 1.629281997e+05 1.62 1.310058367e+05 1.64 1.056011082e+05 1.66 8.532946429e+04 1.68 6.911189786e+04 1.70 5.610495246e+04 1.72 4.564744514e+04 1.74 3.721960760e+04 1.76 3.041173586e+04 1.78 2.490002256e+04 1.80 2.042787482e+04 1.82 1.679144829e+04 1.84 1.382840402e+04 1.86 1.140912391e+04 1.88 9.429927017e+03 1.90 7.807649091e+03 1.92 6.475433766e+03 1.94 5.379421509e+03 1.96 4.476132052e+03 1.98 3.730388476e+03 2.00 3.113665871e+03 2.02 2.602811414e+03 2.04 2.178977356e+03 2.06 1.826793201e+03 2.08 1.533702430e+03 2.10 1.289428964e+03 2.12 1.085547886e+03 2.14 9.151391689e+02 2.16 7.725130231e+02 2.18 6.529774288e+02 2.20 5.526652448e+02 2.22 4.683766834e+02 2.24 3.974627924e+02 2.26 3.377266967e+02 2.28 2.873454610e+02 2.30 2.448028792e+02 2.32 2.088364707e+02 2.34 1.783937050e+02 2.36 1.525959658e+02 2.38 1.307087390e+02 2.40 1.121163971e+02 2.42 9.630311498e+01 2.44 8.283939850e+01 2.46 7.136235706e+01 2.48 6.156691112e+01 2.50 5.319633173e+01 2.52 4.603431953e+01 2.54 3.989833992e+01 2.56 3.463433997e+01 2.58 3.011250283e+01 2.60 2.622224514e+01 2.62 2.287074528e+01 2.64 1.997954804e+01 2.66 1.748175463e+01 2.68 1.532048623e+01 2.70 1.344742074e+01 2.72 1.182146558e+01 2.74 1.040694823e+01 2.76 9.174597667e+00 2.78 8.099325455e+00 2.80 7.159398442e+00 2.82 6.336242115e+00 2.84 5.613801855e+00 2.86 4.977922025e+00 2.88 4.417943181e+00 2.90 3.923755605e+00 2.92 3.486692440e+00 2.94 3.099303571e+00 2.96 2.755175411e+00 2.98 2.448779257e+00 3.00 2.175342657e+00 3.02 1.930740367e+00 3.04 1.711401988e+00 3.06 1.514233917e+00 3.08 1.336554636e+00 3.10 1.176032679e+00 3.12 1.030645919e+00 3.14 8.986409512e-01 3.16 7.784968274e-01 3.18 6.687900338e-01 3.20 5.683818449e-01 3.22 4.764259912e-01 3.24 3.920542083e-01 3.26 3.143895046e-01 3.28 2.428396080e-01 3.30 1.769687113e-01 3.32 1.162993414e-01 3.34 6.040122214e-02 3.36 8.925134833e-03 3.38 -3.840788404e-02 3.40 -8.186360994e-02 3.42 -1.216752206e-01 3.44 -1.580498773e-01 3.46 -1.911744884e-01 3.48 -2.212206885e-01 3.50 -2.483490695e-01 3.52 -2.727120027e-01 3.54 -2.944585125e-01 3.56 -3.137347308e-01 3.58 -3.306857170e-01 3.60 -3.454567965e-01 3.62 -3.581941795e-01 3.64 -3.690451540e-01 3.66 -3.781579136e-01 3.68 -3.859019622e-01 3.70 -3.921754472e-01 3.72 -3.972101033e-01 3.74 -4.010595266e-01 3.76 -4.038462214e-01 3.78 -4.057178662e-01 3.80 -4.068144288e-01 3.82 -4.072673633e-01 3.84 -4.071988709e-01 3.86 -4.067212546e-01 3.88 -4.059363957e-01 3.90 -4.049353712e-01 3.92 -4.037982282e-01 3.94 -4.025939226e-01 3.96 -4.013804235e-01 3.98 -4.002049814e-01 4.00 -3.991045482e-01 4.02 -3.981063363e-01 4.04 -3.972284985e-01 4.06 -3.964805771e-01 4.08 -3.958652344e-01 4.10 -3.953785774e-01 4.12 -3.950109396e-01 4.14 -3.947480094e-01 4.16 -3.945717505e-01 4.18 -3.944612863e-01 4.20 -3.943937301e-01 4.22 -3.943449478e-01 4.24 -3.942902437e-01 4.26 -3.942049610e-01 4.28 -3.940794470e-01 4.30 -3.938882028e-01 4.32 -3.935933250e-01 4.34 -3.931746318e-01 4.36 -3.926142742e-01 4.38 -3.918960848e-01 4.40 -3.910056043e-01 4.42 -3.899302258e-01 4.44 -3.886591468e-01 4.46 -3.871832869e-01 4.48 -3.854951800e-01 4.50 -3.838200615e-01 4.52 -3.819537021e-01 4.54 -3.798030536e-01 4.56 -3.773758910e-01 4.58 -3.746794473e-01 4.60 -3.717204643e-01 4.62 -3.685052470e-01 4.64 -3.650397212e-01 4.66 -3.613294946e-01 4.68 -3.573799207e-01 4.70 -3.531961658e-01 4.72 -3.487832780e-01 4.74 -3.441462579e-01 4.76 -3.392901308e-01 4.78 -3.342200186e-01 4.80 -3.289412124e-01 4.82 -3.234592427e-01 4.84 -3.177799485e-01 4.86 -3.119095423e-01 4.88 -3.058546716e-01 4.90 -2.996224751e-01 4.92 -2.932206327e-01 4.94 -2.866574088e-01 4.96 -2.799416248e-01 4.98 -2.730826079e-01 5.00 -2.660908567e-01 5.02 -2.589772290e-01 5.04 -2.517532491e-01 5.06 -2.444310934e-01 5.08 -2.370235653e-01 5.10 -2.295440587e-01 5.12 -2.220065121e-01 5.14 -2.144253513e-01 5.16 -2.068154230e-01 5.18 -1.991919196e-01 5.20 -1.915702961e-01 5.22 -1.839661794e-01 5.24 -1.763958657e-01 5.26 -1.688859760e-01 5.28 -1.614384244e-01 5.30 -1.540688722e-01 5.32 -1.467925433e-01 5.34 -1.396241936e-01 5.36 -1.325780137e-01 5.38 -1.256675356e-01 5.40 -1.189055451e-01 5.42 -1.123040004e-01 5.44 -1.058739590e-01 5.46 -9.962551326e-02 5.48 -9.356773527e-02 5.50 -8.770863276e-02 5.52 -8.205511520e-02 5.54 -7.661297125e-02 5.56 -7.138685744e-02 5.58 -6.638029788e-02 5.60 -6.159569499e-02 5.62 -5.703435056e-02 5.64 -5.269649683e-02 5.66 -4.858133667e-02 5.68 -4.468709218e-02 5.70 -4.101106073e-02 5.72 -3.754967738e-02 5.74 -3.429858277e-02 5.76 -3.125269520e-02 5.78 -2.840628601e-02 5.80 -2.575305695e-02 5.82 -2.328621865e-02 5.84 -2.099856905e-02 5.86 -1.888257089e-02 5.88 -1.693042738e-02 5.90 -1.513415518e-02 5.92 -1.348565408e-02 5.94 -1.197677267e-02 5.96 -1.059936958e-02 5.98 -9.345369828e-03 6.00 -8.206816004e-03