# 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 = Cs2Na # 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 4.321664641e+03 1.12 3.999970605e+03 1.14 3.704438348e+03 1.16 3.432698407e+03 1.18 3.182623764e+03 1.20 2.952300017e+03 1.22 2.740001426e+03 1.24 2.544172714e+03 1.26 2.363407142e+03 1.28 2.196432103e+03 1.30 2.042096267e+03 1.32 1.899355589e+03 1.34 1.767260967e+03 1.36 1.644950319e+03 1.38 1.531638148e+03 1.40 1.426607710e+03 1.42 1.329204387e+03 1.44 1.238829483e+03 1.46 1.154935513e+03 1.48 1.077023429e+03 1.50 1.004634061e+03 1.52 9.373463081e+02 1.54 8.747759173e+02 1.56 8.165682972e+02 1.58 7.623999990e+02 1.60 7.119729081e+02 1.62 6.650127914e+02 1.64 6.212671553e+02 1.66 5.805039283e+02 1.68 5.425089583e+02 1.70 5.070841689e+02 1.72 4.740471417e+02 1.74 4.432290116e+02 1.76 4.144735345e+02 1.78 3.876356917e+02 1.80 3.625814871e+02 1.82 3.391864702e+02 1.84 3.173359370e+02 1.86 2.969230535e+02 1.88 2.778480461e+02 1.90 2.600201300e+02 1.92 2.433539179e+02 1.94 2.277703273e+02 1.96 2.131960383e+02 1.98 1.995628775e+02 2.00 1.868074598e+02 2.02 1.748711975e+02 2.04 1.636994860e+02 2.06 1.532415901e+02 2.08 1.434503589e+02 2.10 1.342819623e+02 2.12 1.256955737e+02 2.14 1.176530135e+02 2.16 1.101195430e+02 2.18 1.030622853e+02 2.20 9.645063863e+01 2.22 9.025591924e+01 2.24 8.445175337e+01 2.26 7.901344643e+01 2.28 7.391784604e+01 2.30 6.914312645e+01 2.32 6.466931919e+01 2.34 6.047758135e+01 2.36 5.655021896e+01 2.38 5.287066608e+01 2.40 4.942340328e+01 2.42 4.619384743e+01 2.44 4.316820517e+01 2.46 4.033395926e+01 2.48 3.767907049e+01 2.50 3.519224629e+01 2.52 3.286289250e+01 2.54 3.068082447e+01 2.56 2.863699655e+01 2.58 2.672270767e+01 2.60 2.492973378e+01 2.62 2.325037036e+01 2.64 2.167740224e+01 2.66 2.020407535e+01 2.68 1.882407004e+01 2.70 1.753147574e+01 2.72 1.632071853e+01 2.74 1.518669352e+01 2.76 1.412457919e+01 2.78 1.312986309e+01 2.80 1.219832332e+01 2.82 1.132598443e+01 2.84 1.050922637e+01 2.86 9.744605795e+00 2.88 9.028901758e+00 2.90 8.359099218e+00 2.92 7.732373564e+00 2.94 7.146076320e+00 2.96 6.597721972e+00 2.98 6.084975956e+00 3.00 5.605643756e+00 3.02 5.157661076e+00 3.04 4.739085040e+00 3.06 4.348086326e+00 3.08 3.982942169e+00 3.10 3.642030123e+00 3.12 3.323822500e+00 3.14 3.026819317e+00 3.16 2.749747395e+00 3.18 2.491333601e+00 3.20 2.250379376e+00 3.22 2.025760789e+00 3.24 1.816424875e+00 3.26 1.621386110e+00 3.28 1.439722986e+00 3.30 1.270574656e+00 3.32 1.113100584e+00 3.34 9.663999261e-01 3.36 8.300241460e-01 3.38 7.033091550e-01 3.40 5.856378779e-01 3.42 4.764368278e-01 3.44 3.751728193e-01 3.46 2.813498358e-01 3.48 1.945060683e-01 3.50 1.142111375e-01 3.52 4.006350659e-02 3.54 -2.831190840e-02 3.56 -9.126593122e-02 3.58 -1.491271237e-01 3.60 -2.022035956e-01 3.62 -2.507846353e-01 3.64 -2.951421728e-01 3.66 -3.355320881e-01 3.68 -3.721953786e-01 3.70 -4.053592020e-01 3.72 -4.352378069e-01 3.74 -4.620333681e-01 3.76 -4.859367379e-01 3.78 -5.071281269e-01 3.80 -5.257777264e-01 3.82 -5.420462795e-01 3.84 -5.561588888e-01 3.86 -5.681746220e-01 3.88 -5.782220292e-01 3.90 -5.864329857e-01 3.92 -5.929315282e-01 3.94 -5.978343799e-01 3.96 -6.012665349e-01 3.98 -6.033783727e-01 4.00 -6.041901869e-01 4.02 -6.037964884e-01 4.04 -6.022863134e-01 4.06 -5.997436069e-01 4.08 -5.962475783e-01 4.10 -5.918730296e-01 4.12 -5.866906567e-01 4.14 -5.807673248e-01 4.16 -5.741663180e-01 4.18 -5.669475653e-01 4.20 -5.591678430e-01 4.22 -5.508809554e-01 4.24 -5.421378947e-01 4.26 -5.329869826e-01 4.28 -5.234739939e-01 4.30 -5.136422650e-01 4.32 -5.035327887e-01 4.34 -4.931842971e-01 4.36 -4.826333346e-01 4.38 -4.719143233e-01 4.40 -4.610596220e-01 4.42 -4.500995806e-01 4.44 -4.390625931e-01 4.46 -4.279751478e-01 4.48 -4.168618791e-01 4.50 -4.057456204e-01 4.52 -3.946474595e-01 4.54 -3.835867966e-01 4.56 -3.725814075e-01 4.58 -3.616475092e-01 4.60 -3.507998309e-01 4.62 -3.400516887e-01 4.64 -3.294150638e-01 4.66 -3.189006840e-01 4.68 -3.085181084e-01 4.70 -2.982758133e-01 4.72 -2.881812792e-01 4.74 -2.782410779e-01 4.76 -2.684609591e-01 4.78 -2.588459346e-01 4.80 -2.494003597e-01 4.82 -2.401280114e-01 4.84 -2.310321615e-01 4.86 -2.221156451e-01 4.88 -2.133809223e-01 4.90 -2.048301346e-01 4.92 -1.964651540e-01 4.94 -1.882876251e-01 4.96 -1.802990012e-01 4.98 -1.725005719e-01 5.00 -1.648934852e-01 5.02 -1.574787630e-01 5.04 -1.502573103e-01 5.06 -1.432299188e-01 5.08 -1.363972659e-01 5.10 -1.297599095e-01 5.12 -1.233182788e-01 5.14 -1.170726625e-01 5.16 -1.110231945e-01 5.18 -1.051698388e-01 5.20 -9.951237253e-02 5.22 -9.405037006e-02 5.24 -8.878318645e-02 5.26 -8.370994265e-02 5.28 -7.882951178e-02 5.30 -7.414050746e-02 5.32 -6.964127433e-02 5.34 -6.532988105e-02 5.36 -6.120411602e-02 5.38 -5.726148592e-02 5.40 -5.349921709e-02 5.42 -4.993647914e-02 5.44 -4.655143011e-02 5.46 -4.333153864e-02 5.48 -4.027379924e-02 5.50 -3.737486404e-02 5.52 -3.463107175e-02 5.54 -3.203847746e-02 5.56 -2.959288301e-02 5.58 -2.728986764e-02 5.60 -2.512481881e-02 5.62 -2.309296265e-02 5.64 -2.118939410e-02 5.66 -1.940910630e-02 5.68 -1.774701914e-02 5.70 -1.619800673e-02 5.72 -1.475692364e-02 5.74 -1.341862974e-02 5.76 -1.217801356e-02 5.78 -1.103001402e-02 5.80 -9.969640447e-03 5.82 -8.991990924e-03 5.84 -8.092268763e-03 5.86 -7.265797231e-03 5.88 -6.508032466e-03 5.90 -5.814574617e-03 5.92 -5.181177243e-03 5.94 -4.603755029e-03 5.96 -4.078389879e-03 5.98 -3.601335462e-03 6.00 -3.169020305e-03