# 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 = ClF2 # 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 3.019959099e+02 1.10 2.826672578e+02 1.12 2.647628719e+02 1.14 2.481703788e+02 1.16 2.327813012e+02 1.18 2.185015505e+02 1.20 2.052385614e+02 1.22 1.929023405e+02 1.24 1.814207259e+02 1.26 1.707213363e+02 1.28 1.607295333e+02 1.30 1.513962185e+02 1.32 1.426660753e+02 1.34 1.344886642e+02 1.36 1.268192692e+02 1.38 1.196254442e+02 1.40 1.128718630e+02 1.42 1.065291904e+02 1.44 1.005679375e+02 1.46 9.497122368e+01 1.48 8.971620063e+01 1.50 8.477998288e+01 1.52 8.014029304e+01 1.54 7.577079854e+01 1.56 7.166064550e+01 1.58 6.779094776e+01 1.60 6.414482157e+01 1.62 6.070732731e+01 1.64 5.746449114e+01 1.66 5.440247952e+01 1.68 5.151015530e+01 1.70 4.878039971e+01 1.72 4.620352479e+01 1.74 4.376992488e+01 1.76 4.147067518e+01 1.78 3.929917749e+01 1.80 3.724745965e+01 1.82 3.530697425e+01 1.84 3.347261055e+01 1.86 3.173362963e+01 1.88 3.008945083e+01 1.90 2.853408795e+01 1.92 2.706186260e+01 1.94 2.566757256e+01 1.96 2.434638622e+01 1.98 2.309376019e+01 2.00 2.190538488e+01 2.02 2.077684999e+01 2.04 1.970437476e+01 2.06 1.868468085e+01 2.08 1.771424901e+01 2.10 1.678937189e+01 2.12 1.590605548e+01 2.14 1.506308313e+01 2.16 1.425887425e+01 2.18 1.349141823e+01 2.20 1.275873450e+01 2.22 1.205913909e+01 2.24 1.139119633e+01 2.26 1.075367169e+01 2.28 1.014548755e+01 2.30 9.565683457e+00 2.32 9.013381763e+00 2.34 8.486069686e+00 2.36 7.984780666e+00 2.38 7.509162033e+00 2.40 7.058269707e+00 2.42 6.631196103e+00 2.44 6.227056420e+00 2.46 5.844979010e+00 2.48 5.484099197e+00 2.50 5.143470841e+00 2.52 4.821009288e+00 2.54 4.517612921e+00 2.56 4.232307309e+00 2.58 3.964146172e+00 2.60 3.712207722e+00 2.62 3.475378124e+00 2.64 3.253028399e+00 2.66 3.044303088e+00 2.68 2.848338174e+00 2.70 2.664288529e+00 2.72 2.491329436e+00 2.74 2.328659334e+00 2.76 2.175503597e+00 2.78 2.031119062e+00 2.80 1.894798934e+00 2.82 1.765877727e+00 2.84 1.643735837e+00 2.86 1.527613666e+00 2.88 1.417195910e+00 2.90 1.312065192e+00 2.92 1.211798576e+00 2.94 1.116030527e+00 2.96 1.024450156e+00 2.98 9.367973736e-01 3.00 8.528581439e-01 3.02 7.722399744e-01 3.04 6.950229159e-01 3.06 6.211553178e-01 3.08 5.505379414e-01 3.10 4.830907242e-01 3.12 4.187470812e-01 3.14 3.574487444e-01 3.16 2.991412361e-01 3.18 2.437700389e-01 3.20 1.912774898e-01 3.22 1.416003935e-01 3.24 9.466833291e-02 3.26 5.040262979e-02 3.28 8.715902137e-03 3.30 -3.139803181e-02 3.32 -6.912528139e-02 3.34 -1.043494597e-01 3.36 -1.372371751e-01 3.38 -1.679505666e-01 3.40 -1.966468467e-01 3.42 -2.234776830e-01 3.44 -2.485884582e-01 3.46 -2.721174548e-01 3.48 -2.941950167e-01 3.50 -3.149427397e-01 3.52 -3.344727416e-01 3.54 -3.528870573e-01 3.56 -3.702771966e-01 3.58 -3.867238945e-01 3.60 -4.022970717e-01 3.62 -4.170560125e-01 3.64 -4.310497564e-01 3.66 -4.443176891e-01 3.68 -4.568954239e-01 3.70 -4.691383499e-01 3.72 -4.806528254e-01 3.74 -4.914604226e-01 3.76 -5.015765309e-01 3.78 -5.110114213e-01 3.80 -5.197715057e-01 3.82 -5.278605242e-01 3.84 -5.352806309e-01 3.86 -5.420333586e-01 3.88 -5.481204488e-01 3.90 -5.535445403e-01 3.92 -5.583097146e-01 3.94 -5.624219031e-01 3.96 -5.658891635e-01 3.98 -5.687218384e-01 4.00 -5.709326082e-01 4.02 -5.725364549e-01 4.04 -5.738581333e-01 4.06 -5.745828121e-01 4.08 -5.746924661e-01 4.10 -5.742219524e-01 4.12 -5.732054690e-01 4.14 -5.716765030e-01 4.16 -5.696677680e-01 4.18 -5.672111342e-01 4.20 -5.643375515e-01 4.22 -5.610769682e-01 4.24 -5.574582468e-01 4.26 -5.535090787e-01 4.28 -5.492559007e-01 4.30 -5.447238139e-01 4.32 -5.399365083e-01 4.34 -5.349161942e-01 4.36 -5.296835428e-01 4.38 -5.242576365e-01 4.40 -5.186559321e-01 4.42 -5.128942368e-01 4.44 -5.069866985e-01 4.46 -5.009458109e-01 4.48 -4.947824350e-01 4.50 -4.885058358e-01 4.52 -4.821237347e-01 4.54 -4.756423781e-01 4.56 -4.690666203e-01 4.58 -4.624000210e-01 4.60 -4.556449553e-01 4.62 -4.488027359e-01 4.64 -4.418737457e-01 4.66 -4.348575778e-01 4.68 -4.277531837e-01 4.70 -4.205590254e-01 4.72 -4.132732304e-01 4.74 -4.058937476e-01 4.76 -3.984185019e-01 4.78 -3.908455450e-01 4.80 -3.831732009e-01 4.82 -3.754002049e-01 4.84 -3.675258323e-01 4.86 -3.595500171e-01 4.88 -3.514734581e-01 4.90 -3.432977116e-01 4.92 -3.350252696e-01 4.94 -3.266596220e-01 4.96 -3.182053029e-01 4.98 -3.096679199e-01 5.00 -3.010541675e-01 5.02 -2.923718222e-01 5.04 -2.836297222e-01 5.06 -2.748377313e-01 5.08 -2.660066863e-01 5.10 -2.571483313e-01 5.12 -2.482752382e-01 5.14 -2.394007155e-01 5.16 -2.305387063e-01 5.18 -2.217036779e-01 5.20 -2.129105035e-01 5.22 -2.042768352e-01 5.24 -1.957234012e-01 5.26 -1.872406101e-01 5.28 -1.788457936e-01 5.30 -1.705558390e-01 5.32 -1.623870801e-01 5.34 -1.543551921e-01 5.36 -1.464750931e-01 5.38 -1.387608527e-01 5.40 -1.312256088e-01 5.42 -1.238814938e-01 5.44 -1.167395709e-01 5.46 -1.098097805e-01 5.48 -1.031008990e-01 5.50 -9.662050753e-02 5.52 -9.037497337e-02 5.54 -8.436944222e-02 5.56 -7.860784206e-02 5.58 -7.309289782e-02 5.60 -6.782615642e-02 5.62 -6.280802162e-02 5.64 -5.803779786e-02 5.66 -5.351374213e-02 5.68 -4.923312322e-02 5.70 -4.519228700e-02 5.72 -4.138672695e-02 5.74 -3.781115880e-02 5.76 -3.445959816e-02 5.78 -3.132544023e-02 5.80 -2.840154036e-02 5.82 -2.568029474e-02 5.84 -2.315372010e-02 5.86 -2.081353167e-02 5.88 -1.865121861e-02 5.90 -1.665811627e-02 5.92 -1.482547461e-02 5.94 -1.314452234e-02 5.96 -1.160652637e-02 5.98 -1.020284631e-02 6.00 -8.924983677e-03