# 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 = Id2K # 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 4.669521223e+06 1.30 3.750344380e+06 1.32 3.022022224e+06 1.34 2.442909912e+06 1.36 1.980879084e+06 1.38 1.611048030e+06 1.40 1.314074286e+06 1.42 1.074867437e+06 1.44 8.816118580e+05 1.46 7.250252711e+05 1.48 5.977901406e+05 1.50 4.941199459e+05 1.52 4.094240636e+05 1.54 3.400494795e+05 1.56 2.830807229e+05 1.58 2.361839307e+05 1.60 1.974857960e+05 1.62 1.654784624e+05 1.64 1.389448078e+05 1.66 1.169000224e+05 1.68 9.854521949e+04 1.70 8.323051829e+04 1.72 7.042618507e+04 1.74 5.969933489e+04 1.76 5.069537538e+04 1.78 4.312319195e+04 1.80 3.674329516e+04 1.82 3.135823899e+04 1.84 2.680487031e+04 1.86 2.294807903e+04 1.88 1.967580607e+04 1.90 1.689490352e+04 1.92 1.452780905e+04 1.94 1.250978134e+04 1.96 1.078670921e+04 1.98 9.313284280e+03 2.00 8.051498517e+03 2.02 6.969413406e+03 2.04 6.040149520e+03 2.06 5.241034440e+03 2.08 4.552928453e+03 2.10 3.959642132e+03 2.12 3.447460879e+03 2.14 3.004749314e+03 2.16 2.621629087e+03 2.18 2.289684951e+03 2.20 2.001743704e+03 2.22 1.751689989e+03 2.24 1.534298722e+03 2.26 1.345098520e+03 2.28 1.180260106e+03 2.30 1.036498262e+03 2.32 9.109932354e+02 2.34 8.013185640e+02 2.36 7.053828756e+02 2.38 6.213855332e+02 2.40 5.477729143e+02 2.42 4.832028315e+02 2.44 4.265143040e+02 2.46 3.767023613e+02 2.48 3.328959581e+02 2.50 2.943392403e+02 2.52 2.603758497e+02 2.54 2.304360603e+02 2.56 2.040221123e+02 2.58 1.807014820e+02 2.60 1.600965077e+02 2.62 1.418784168e+02 2.64 1.257602940e+02 2.66 1.114907407e+02 2.68 9.884977924e+01 2.70 8.764475477e+01 2.72 7.770679331e+01 2.74 6.888773780e+01 2.76 6.105749551e+01 2.78 5.410168574e+01 2.80 4.792031676e+01 2.82 4.242472412e+01 2.84 3.753622390e+01 2.86 3.318555137e+01 2.88 2.931311177e+01 2.90 2.586523179e+01 2.92 2.279453207e+01 2.94 2.005912161e+01 2.96 1.762193014e+01 2.98 1.545012881e+01 3.00 1.351462345e+01 3.02 1.178961128e+01 3.04 1.025219286e+01 3.06 8.882012923e+00 3.08 7.660993580e+00 3.10 6.573108446e+00 3.12 5.604063483e+00 3.14 4.741146115e+00 3.16 3.973042162e+00 3.18 3.289580116e+00 3.20 2.681818698e+00 3.22 2.141753670e+00 3.24 1.662320210e+00 3.26 1.237149120e+00 3.28 8.605632116e-01 3.30 5.275007062e-01 3.32 2.334469527e-01 3.34 -2.562648312e-02 3.36 -2.533161854e-01 3.38 -4.528354148e-01 3.40 -6.270574127e-01 3.42 -7.785529140e-01 3.44 -9.096274258e-01 3.46 -1.022350093e+00 3.48 -1.118579999e+00 3.50 -1.199991010e+00 3.52 -1.268090653e+00 3.54 -1.324245724e+00 3.56 -1.369692717e+00 3.58 -1.405552837e+00 3.60 -1.432845348e+00 3.62 -1.452498458e+00 3.64 -1.465363742e+00 3.66 -1.472211258e+00 3.68 -1.473965011e+00 3.70 -1.471021107e+00 3.72 -1.463947626e+00 3.74 -1.453295605e+00 3.76 -1.439566921e+00 3.78 -1.423217896e+00 3.80 -1.404651024e+00 3.82 -1.384248744e+00 3.84 -1.362354986e+00 3.86 -1.339271746e+00 3.88 -1.315268468e+00 3.90 -1.290584046e+00 3.92 -1.265428757e+00 3.94 -1.239986131e+00 3.96 -1.214414805e+00 3.98 -1.188850349e+00 4.00 -1.163407088e+00 4.02 -1.138179918e+00 4.04 -1.113246099e+00 4.06 -1.088666139e+00 4.08 -1.064487933e+00 4.10 -1.040746820e+00 4.12 -1.017466813e+00 4.14 -9.946626703e-01 4.16 -9.723413543e-01 4.18 -9.505033824e-01 4.20 -9.291440694e-01 4.22 -9.082546485e-01 4.24 -8.878232699e-01 4.26 -8.678358734e-01 4.28 -8.482769377e-01 4.30 -8.291301091e-01 4.32 -8.103877092e-01 4.34 -7.920891175e-01 4.36 -7.741384898e-01 4.38 -7.565225894e-01 4.40 -7.392286533e-01 4.42 -7.222445021e-01 4.44 -7.055586015e-01 4.46 -6.891600805e-01 4.48 -6.730387143e-01 4.50 -6.574160933e-01 4.52 -6.420835329e-01 4.54 -6.269427881e-01 4.56 -6.119957599e-01 4.58 -5.972431884e-01 4.60 -5.826847590e-01 4.62 -5.683192074e-01 4.64 -5.541444261e-01 4.66 -5.401575697e-01 4.68 -5.263551625e-01 4.70 -5.127332054e-01 4.72 -4.992872837e-01 4.74 -4.860126746e-01 4.76 -4.729044542e-01 4.78 -4.599576041e-01 4.80 -4.471671150e-01 4.82 -4.345280801e-01 4.84 -4.220355040e-01 4.86 -4.096853573e-01 4.88 -3.974736431e-01 4.90 -3.853968392e-01 4.92 -3.734519736e-01 4.94 -3.616366908e-01 4.96 -3.499491952e-01 4.98 -3.383881235e-01 5.00 -3.269537077e-01 5.02 -3.156467230e-01 5.04 -3.044685461e-01 5.06 -2.934213578e-01 5.08 -2.825081328e-01 5.10 -2.717326182e-01 5.12 -2.610993001e-01 5.14 -2.506133583e-01 5.16 -2.402806109e-01 5.18 -2.301074485e-01 5.20 -2.201007591e-01 5.22 -2.102678453e-01 5.24 -2.006163349e-01 5.26 -1.911540852e-01 5.28 -1.818890844e-01 5.30 -1.728293494e-01 5.32 -1.639828232e-01 5.34 -1.553572728e-01 5.36 -1.469601887e-01 5.38 -1.387986882e-01 5.40 -1.308794237e-01 5.42 -1.232084967e-01 5.44 -1.157913800e-01 5.46 -1.086328471e-01 5.48 -1.017369118e-01 5.50 -9.510677763e-02 5.52 -8.874479722e-02 5.54 -8.265244303e-02 5.56 -7.683028876e-02 5.58 -7.127800180e-02 5.60 -6.599434629e-02 5.62 -6.097719662e-02 5.64 -5.622356058e-02 5.66 -5.172961179e-02 5.68 -4.749073032e-02 5.70 -4.350155082e-02 5.72 -3.975601713e-02 5.74 -3.624744225e-02 5.76 -3.296857275e-02 5.78 -2.991165646e-02 5.80 -2.706851234e-02 5.82 -2.443060161e-02 5.84 -2.198909897e-02 5.86 -1.973496308e-02 5.88 -1.765900542e-02 5.90 -1.575195669e-02 5.92 -1.400453007e-02 5.94 -1.240748077e-02 5.96 -1.095166138e-02 5.98 -9.628072462e-03 6.00 -8.427908408e-03