# 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 = K2Li # 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 7.928491425e+02 1.12 7.416232206e+02 1.14 6.941786137e+02 1.16 6.501866416e+02 1.18 6.093579464e+02 1.20 5.714225587e+02 1.22 5.361406819e+02 1.24 5.032974941e+02 1.26 4.726940654e+02 1.28 4.441575738e+02 1.30 4.175279014e+02 1.32 3.926568742e+02 1.34 3.694137650e+02 1.36 3.476796783e+02 1.38 3.273447529e+02 1.40 3.083078124e+02 1.42 2.904751937e+02 1.44 2.737645669e+02 1.46 2.580959357e+02 1.48 2.433975571e+02 1.50 2.295991243e+02 1.52 2.166434681e+02 1.54 2.044720959e+02 1.56 1.930313490e+02 1.58 1.822714172e+02 1.60 1.721450983e+02 1.62 1.626107498e+02 1.64 1.536291287e+02 1.66 1.451637985e+02 1.68 1.371817981e+02 1.70 1.296522764e+02 1.72 1.225464920e+02 1.74 1.158381744e+02 1.76 1.095032388e+02 1.78 1.035195068e+02 1.80 9.786642132e+01 1.82 9.252474600e+01 1.84 8.747660711e+01 1.86 8.270467187e+01 1.88 7.819422836e+01 1.90 7.393083024e+01 1.92 6.990046756e+01 1.94 6.608884807e+01 1.96 6.248557537e+01 1.98 5.907921425e+01 2.00 5.585853002e+01 2.02 5.281290230e+01 2.04 4.993208892e+01 2.06 4.720632464e+01 2.08 4.462732211e+01 2.10 4.218650534e+01 2.12 3.987580886e+01 2.14 3.768762683e+01 2.16 3.561449860e+01 2.18 3.365008220e+01 2.20 3.178773240e+01 2.22 3.002254118e+01 2.24 2.834920699e+01 2.26 2.676265447e+01 2.28 2.525818924e+01 2.30 2.383146545e+01 2.32 2.247845371e+01 2.34 2.119540986e+01 2.36 1.997884506e+01 2.38 1.882549760e+01 2.40 1.773230674e+01 2.42 1.669638893e+01 2.44 1.571501641e+01 2.46 1.478559839e+01 2.48 1.390566478e+01 2.50 1.307265870e+01 2.52 1.228427611e+01 2.54 1.153870909e+01 2.56 1.083381711e+01 2.58 1.016754239e+01 2.60 9.537904364e+00 2.62 8.942477662e+00 2.64 8.379940308e+00 2.66 7.848687823e+00 2.68 7.346982764e+00 2.70 6.873163838e+00 2.72 6.425644777e+00 2.74 6.002687922e+00 2.76 5.602922845e+00 2.78 5.225262744e+00 2.80 4.868385861e+00 2.82 4.531048952e+00 2.84 4.212085279e+00 2.86 3.910402445e+00 2.88 3.624980040e+00 2.90 3.354867084e+00 2.92 3.099179227e+00 2.94 2.857095729e+00 2.96 2.627856208e+00 2.98 2.410757189e+00 3.00 2.205148479e+00 3.02 2.010429406e+00 3.04 1.826044968e+00 3.06 1.651443369e+00 3.08 1.486134270e+00 3.10 1.329755863e+00 3.12 1.181891661e+00 3.14 1.042153165e+00 3.16 9.101763782e-01 3.18 7.856185947e-01 3.20 6.681554722e-01 3.22 5.574784215e-01 3.24 4.532923201e-01 3.26 3.553135525e-01 3.28 2.632683750e-01 3.30 1.768915908e-01 3.32 9.592551786e-02 3.34 2.011922865e-02 3.36 -5.077196773e-02 3.38 -1.169868283e-01 3.40 -1.787582960e-01 3.42 -2.363126141e-01 3.44 -2.903209959e-01 3.46 -3.404588599e-01 3.48 -3.869382068e-01 3.50 -4.299766627e-01 3.52 -4.697820128e-01 3.54 -5.066428758e-01 3.56 -5.406652015e-01 3.58 -5.719939267e-01 3.60 -6.008023746e-01 3.62 -6.272533313e-01 3.64 -6.514992649e-01 3.66 -6.736825787e-01 3.68 -6.939359007e-01 3.70 -7.123824098e-01 3.72 -7.292436517e-01 3.74 -7.445227325e-01 3.76 -7.582888639e-01 3.78 -7.706349534e-01 3.80 -7.816460741e-01 3.82 -7.913999989e-01 3.84 -7.999677413e-01 3.86 -8.074140946e-01 3.88 -8.137981636e-01 3.90 -8.191738841e-01 3.92 -8.235905241e-01 3.94 -8.270931628e-01 3.96 -8.297231441e-01 3.98 -8.315185001e-01 4.00 -8.325143450e-01 4.02 -8.327432357e-01 4.04 -8.322354998e-01 4.06 -8.310195306e-01 4.08 -8.291220506e-01 4.10 -8.265683436e-01 4.12 -8.233824582e-01 4.14 -8.195873836e-01 4.16 -8.152052018e-01 4.18 -8.102572167e-01 4.20 -8.047640642e-01 4.22 -7.987458045e-01 4.24 -7.922220010e-01 4.26 -7.852117858e-01 4.28 -7.777339160e-01 4.30 -7.698068215e-01 4.32 -7.614666196e-01 4.34 -7.528431586e-01 4.36 -7.437947482e-01 4.38 -7.343435192e-01 4.40 -7.245108276e-01 4.42 -7.143173433e-01 4.44 -7.037831382e-01 4.46 -6.929277680e-01 4.48 -6.817703496e-01 4.50 -6.703296326e-01 4.52 -6.586240643e-01 4.54 -6.466718489e-01 4.56 -6.344910003e-01 4.58 -6.220993882e-01 4.60 -6.095147773e-01 4.62 -5.967548601e-01 4.64 -5.838372827e-01 4.66 -5.707796635e-01 4.68 -5.575996060e-01 4.70 -5.443147039e-01 4.72 -5.309425412e-01 4.74 -5.175006846e-01 4.76 -5.040066716e-01 4.78 -4.904779920e-01 4.80 -4.769320648e-01 4.82 -4.633862104e-01 4.84 -4.498576186e-01 4.86 -4.363633129e-01 4.88 -4.229201118e-01 4.90 -4.095445878e-01 4.92 -3.962530234e-01 4.94 -3.830613672e-01 4.96 -3.699851878e-01 4.98 -3.570396287e-01 5.00 -3.442393625e-01 5.02 -3.315985464e-01 5.04 -3.191307796e-01 5.06 -3.068490617e-01 5.08 -2.947657542e-01 5.10 -2.828925442e-01 5.12 -2.712404118e-01 5.14 -2.598196006e-01 5.16 -2.486395922e-01 5.18 -2.377090841e-01 5.20 -2.270359729e-01 5.22 -2.166273406e-01 5.24 -2.064894457e-01 5.26 -1.966277193e-01 5.28 -1.870467642e-01 5.30 -1.777503595e-01 5.32 -1.687414689e-01 5.34 -1.600222529e-01 5.36 -1.515940852e-01 5.38 -1.434575721e-01 5.40 -1.356125759e-01 5.42 -1.280582410e-01 5.44 -1.207930231e-01 5.46 -1.138147206e-01 5.48 -1.071205084e-01 5.50 -1.007069732e-01 5.52 -9.457015126e-02 5.54 -8.870556622e-02 5.56 -8.310826869e-02 5.58 -7.777287610e-02 5.60 -7.269361293e-02 5.62 -6.786435105e-02 5.64 -6.327864973e-02 5.66 -5.892979524e-02 5.68 -5.481083974e-02 5.70 -5.091463923e-02 5.72 -4.723389040e-02 5.74 -4.376116625e-02 5.76 -4.048895021e-02 5.78 -3.740966879e-02 5.80 -3.451572246e-02 5.82 -3.179951495e-02 5.84 -2.925348052e-02 5.86 -2.687010960e-02 5.88 -2.464197231e-02 5.90 -2.256174022e-02 5.92 -2.062220616e-02 5.94 -1.881630204e-02 5.96 -1.713711494e-02 5.98 -1.557790124e-02 6.00 -1.413209900e-02