# 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 = CsLi2 # 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 1.533946049e+03 1.10 1.418450583e+03 1.12 1.312675326e+03 1.14 1.215700422e+03 1.16 1.126704191e+03 1.18 1.044950785e+03 1.20 9.697808953e+02 1.22 9.006005154e+02 1.24 8.368756601e+02 1.26 7.781263407e+02 1.28 7.239205124e+02 1.30 6.738679040e+02 1.32 6.276160458e+02 1.34 5.848455059e+02 1.36 5.452657347e+02 1.38 5.086127428e+02 1.40 4.746452191e+02 1.42 4.431439812e+02 1.44 4.139138514e+02 1.46 3.867721577e+02 1.48 3.615537678e+02 1.50 3.381082301e+02 1.52 3.162981012e+02 1.54 2.959984491e+02 1.56 2.770946637e+02 1.58 2.594815731e+02 1.60 2.430620180e+02 1.62 2.277491943e+02 1.64 2.134613686e+02 1.66 2.001241227e+02 1.68 1.876680518e+02 1.70 1.760307137e+02 1.72 1.651532128e+02 1.74 1.549813717e+02 1.76 1.454642282e+02 1.78 1.365564312e+02 1.80 1.282155229e+02 1.82 1.204010320e+02 1.84 1.130776426e+02 1.86 1.062111944e+02 1.88 9.977039789e+01 1.90 9.372669877e+01 1.92 8.805333372e+01 1.94 8.272564645e+01 1.96 7.772088719e+01 1.98 7.301797607e+01 2.00 6.859742138e+01 2.02 6.444118698e+01 2.04 6.053257056e+01 2.06 5.685574239e+01 2.08 5.339661911e+01 2.10 5.014211576e+01 2.12 4.707977175e+01 2.14 4.419793257e+01 2.16 4.148511007e+01 2.18 3.893227996e+01 2.20 3.652997025e+01 2.22 3.426923776e+01 2.24 3.214189015e+01 2.26 3.014019613e+01 2.28 2.825684196e+01 2.30 2.648495265e+01 2.32 2.481805640e+01 2.34 2.325005353e+01 2.36 2.177448873e+01 2.38 2.038674187e+01 2.40 1.908175429e+01 2.42 1.785462922e+01 2.44 1.670074631e+01 2.46 1.561541413e+01 2.48 1.459493233e+01 2.50 1.363543457e+01 2.52 1.273323641e+01 2.54 1.188487222e+01 2.56 1.108708396e+01 2.58 1.033681089e+01 2.60 9.631179908e+00 2.62 8.967489099e+00 2.64 8.343048363e+00 2.66 7.755713371e+00 2.68 7.203260967e+00 2.70 6.683613530e+00 2.72 6.194805874e+00 2.74 5.735054315e+00 2.76 5.302666439e+00 2.78 4.896056287e+00 2.80 4.513740890e+00 2.82 4.154332204e+00 2.84 3.816529451e+00 2.86 3.499111925e+00 2.88 3.200932329e+00 2.90 2.920910660e+00 2.92 2.658028682e+00 2.94 2.411324993e+00 2.96 2.179890663e+00 2.98 1.962865446e+00 3.00 1.759434511e+00 3.02 1.568825650e+00 3.04 1.390137166e+00 3.06 1.222841644e+00 3.08 1.066328116e+00 3.10 9.199663712e-01 3.12 7.831613956e-01 3.14 6.553520341e-01 3.16 5.360097399e-01 3.18 4.246373690e-01 3.20 3.207679835e-01 3.22 2.238024015e-01 3.24 1.334055770e-01 3.26 4.934916696e-02 3.28 -2.874055745e-02 3.30 -1.012107693e-01 3.32 -1.683839700e-01 3.34 -2.305598488e-01 3.36 -2.880171021e-01 3.38 -3.410151990e-01 3.40 -3.897960778e-01 3.42 -4.345857618e-01 3.44 -4.755958807e-01 3.46 -5.130250899e-01 3.48 -5.470603797e-01 3.50 -5.778782685e-01 3.52 -6.056458803e-01 3.54 -6.305219037e-01 3.56 -6.526574380e-01 3.58 -6.721967284e-01 3.60 -6.892777980e-01 3.62 -7.040329844e-01 3.64 -7.165893894e-01 3.66 -7.270692502e-01 3.68 -7.355902437e-01 3.70 -7.422657315e-01 3.72 -7.474198646e-01 3.74 -7.509533373e-01 3.76 -7.529117514e-01 3.78 -7.533999968e-01 3.80 -7.525183297e-01 3.82 -7.503625405e-01 3.84 -7.470607451e-01 3.86 -7.426580801e-01 3.88 -7.372343588e-01 3.90 -7.308708943e-01 3.92 -7.236448241e-01 3.94 -7.156292837e-01 3.96 -7.068935694e-01 3.98 -6.975032911e-01 4.00 -6.875205165e-01 4.02 -6.770039077e-01 4.04 -6.660088514e-01 4.06 -6.545875832e-01 4.08 -6.427893078e-01 4.10 -6.306603154e-01 4.12 -6.182440943e-01 4.14 -6.055814425e-01 4.16 -5.927105766e-01 4.18 -5.796672394e-01 4.20 -5.664848073e-01 4.22 -5.531943966e-01 4.24 -5.398249690e-01 4.26 -5.264034376e-01 4.28 -5.129547720e-01 4.30 -4.995021026e-01 4.32 -4.860668252e-01 4.34 -4.726687038e-01 4.36 -4.593259726e-01 4.38 -4.460554363e-01 4.40 -4.328725690e-01 4.42 -4.197916098e-01 4.44 -4.068256560e-01 4.46 -3.939867539e-01 4.48 -3.812859840e-01 4.50 -3.687335441e-01 4.52 -3.563388265e-01 4.54 -3.441104908e-01 4.56 -3.320565319e-01 4.58 -3.201843415e-01 4.60 -3.085007651e-01 4.62 -2.970121525e-01 4.64 -2.857244027e-01 4.66 -2.746430024e-01 4.68 -2.637730599e-01 4.70 -2.531193318e-01 4.72 -2.426862452e-01 4.74 -2.324779148e-01 4.76 -2.224981541e-01 4.78 -2.127504831e-01 4.80 -2.032381316e-01 4.82 -1.939640384e-01 4.84 -1.849308479e-01 4.86 -1.761409041e-01 4.88 -1.675962418e-01 4.90 -1.592985766e-01 4.92 -1.512492946e-01 4.94 -1.434494399e-01 4.96 -1.358997034e-01 4.98 -1.286004119e-01 5.00 -1.215515172e-01 5.02 -1.147525871e-01 5.04 -1.082027984e-01 5.06 -1.019009308e-01 5.08 -9.584536386e-02 5.10 -9.003407585e-02 5.12 -8.446464553e-02 5.14 -7.913425632e-02 5.16 -7.403970320e-02 5.18 -6.917740247e-02 5.20 -6.454340403e-02 5.22 -6.013340629e-02 5.24 -5.594993670e-02 5.26 -5.207012208e-02 5.28 -4.838579254e-02 5.30 -4.489311642e-02 5.32 -4.158769463e-02 5.34 -3.846478072e-02 5.36 -3.551931786e-02 5.38 -3.274597620e-02 5.40 -3.013919033e-02 5.42 -2.769319658e-02 5.44 -2.540206964e-02 5.46 -2.325975857e-02 5.48 -2.126012163e-02 5.50 -1.939695985e-02 5.52 -1.766404913e-02 5.54 -1.605517059e-02 5.56 -1.456413916e-02 5.58 -1.318483012e-02 5.60 -1.191120366e-02 5.62 -1.073732727e-02 5.64 -9.657395878e-03 5.66 -8.665749901e-03 5.68 -7.756891010e-03 5.70 -6.925495749e-03 5.72 -6.166427023e-03 5.74 -5.474743512e-03 5.76 -4.845707103e-03 5.78 -4.274788431e-03 5.80 -3.757670623e-03 5.82 -3.290251385e-03 5.84 -2.868643523e-03 5.86 -2.489174058e-03 5.88 -2.148382036e-03 5.90 -1.843015192e-03 5.92 -1.570025578e-03 5.94 -1.326564302e-03 5.96 -1.109975498e-03 5.98 -9.177896481e-04 6.00 -7.477163754e-04