# 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 = CsRb2 # 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 3.588634890e+03 1.16 3.355440016e+03 1.18 3.139553902e+03 1.20 2.939489642e+03 1.22 2.753912606e+03 1.24 2.581608013e+03 1.26 2.421479139e+03 1.28 2.272536170e+03 1.30 2.133878360e+03 1.32 2.004690425e+03 1.34 1.884232129e+03 1.36 1.771827786e+03 1.38 1.666862780e+03 1.40 1.568777867e+03 1.42 1.477063036e+03 1.44 1.391249526e+03 1.46 1.310908972e+03 1.48 1.235648735e+03 1.50 1.165108080e+03 1.52 1.098954472e+03 1.54 1.036882410e+03 1.56 9.786095666e+02 1.58 9.238788385e+02 1.60 8.724494351e+02 1.62 8.240991920e+02 1.64 7.786225532e+02 1.66 7.358284463e+02 1.68 6.955416067e+02 1.70 6.575984693e+02 1.72 6.218470008e+02 1.74 5.881484290e+02 1.76 5.563723693e+02 1.78 5.263972009e+02 1.80 4.981115353e+02 1.82 4.714111680e+02 1.84 4.461994371e+02 1.86 4.223862954e+02 1.88 3.998880989e+02 1.90 3.786268091e+02 1.92 3.585293877e+02 1.94 3.395280712e+02 1.96 3.215601248e+02 1.98 3.045662642e+02 2.00 2.884903902e+02 2.02 2.732807247e+02 2.04 2.588892355e+02 2.06 2.452701420e+02 2.08 2.323801496e+02 2.10 2.201785002e+02 2.12 2.086265216e+02 2.14 1.976877881e+02 2.16 1.873288369e+02 2.18 1.775173023e+02 2.20 1.682226655e+02 2.22 1.594160668e+02 2.24 1.510704966e+02 2.26 1.431602044e+02 2.28 1.356610194e+02 2.30 1.285510246e+02 2.32 1.218089513e+02 2.34 1.154148058e+02 2.36 1.093498328e+02 2.38 1.035964364e+02 2.40 9.813810349e+01 2.42 9.295932919e+01 2.44 8.804554550e+01 2.46 8.338305306e+01 2.48 7.895895679e+01 2.50 7.476110544e+01 2.52 7.077803531e+01 2.54 6.699891835e+01 2.56 6.341351438e+01 2.58 6.001212751e+01 2.60 5.678526164e+01 2.62 5.372435656e+01 2.64 5.082142263e+01 2.66 4.806853963e+01 2.68 4.545817843e+01 2.70 4.298309259e+01 2.72 4.063629987e+01 2.74 3.841166103e+01 2.76 3.630295667e+01 2.78 3.430425990e+01 2.80 3.240992548e+01 2.82 3.061457605e+01 2.84 2.891300116e+01 2.86 2.730002041e+01 2.88 2.577153008e+01 2.90 2.432307756e+01 2.92 2.295043574e+01 2.94 2.164959413e+01 2.96 2.041675052e+01 2.98 1.924830308e+01 3.00 1.814084268e+01 3.02 1.709114545e+01 3.04 1.609616534e+01 3.06 1.515302677e+01 3.08 1.425901714e+01 3.10 1.341157935e+01 3.12 1.260830411e+01 3.14 1.184692231e+01 3.16 1.112529723e+01 3.18 1.044136529e+01 3.20 9.793232821e+00 3.22 9.179192333e+00 3.24 8.597553346e+00 3.26 8.046721165e+00 3.28 7.525189739e+00 3.30 7.031534852e+00 3.32 6.564407725e+00 3.34 6.122529041e+00 3.36 5.704683424e+00 3.38 5.309714396e+00 3.40 4.936519801e+00 3.42 4.584047702e+00 3.44 4.251292728e+00 3.46 3.937292858e+00 3.48 3.641126618e+00 3.50 3.361910652e+00 3.52 3.098797636e+00 3.54 2.850974513e+00 3.56 2.617429238e+00 3.58 2.397674064e+00 3.60 2.191019236e+00 3.62 1.996763254e+00 3.64 1.814235840e+00 3.66 1.642796893e+00 3.68 1.481714915e+00 3.70 1.330541926e+00 3.72 1.188736405e+00 3.74 1.055765214e+00 3.76 9.311223817e-01 3.78 8.143282991e-01 3.80 7.049289157e-01 3.82 6.024949313e-01 3.84 5.065843426e-01 3.86 4.168570277e-01 3.88 3.329563711e-01 3.90 2.545416629e-01 3.92 1.812929768e-01 3.94 1.129101728e-01 3.96 4.911188912e-02 3.98 -1.036546842e-02 4.00 -6.576873577e-02 4.02 -1.173289914e-01 4.04 -1.652625421e-01 4.06 -2.097718874e-01 4.08 -2.510466560e-01 4.10 -2.892645087e-01 4.12 -3.245920027e-01 4.14 -3.571854128e-01 4.16 -3.871915063e-01 4.18 -4.147482688e-01 4.20 -4.399855788e-01 4.22 -4.630258324e-01 4.24 -4.839845156e-01 4.26 -5.029707277e-01 4.28 -5.200876555e-01 4.30 -5.354330027e-01 4.32 -5.490993757e-01 4.34 -5.611746298e-01 4.36 -5.717421793e-01 4.38 -5.808812753e-01 4.40 -5.886672545e-01 4.42 -5.951717625e-01 4.44 -6.004629564e-01 4.46 -6.046056879e-01 4.48 -6.076616722e-01 4.50 -6.098155799e-01 4.52 -6.110167611e-01 4.54 -6.112691820e-01 4.56 -6.106282980e-01 4.58 -6.091464658e-01 4.60 -6.068731383e-01 4.62 -6.038550531e-01 4.64 -6.001364138e-01 4.66 -5.957590652e-01 4.68 -5.907626616e-01 4.70 -5.851848287e-01 4.72 -5.790613186e-01 4.74 -5.724261581e-01 4.76 -5.653117895e-01 4.78 -5.577492051e-01 4.80 -5.497680739e-01 4.82 -5.413968610e-01 4.84 -5.326629393e-01 4.86 -5.235926934e-01 4.88 -5.142116161e-01 4.90 -5.045443966e-01 4.92 -4.946150003e-01 4.94 -4.844467414e-01 4.96 -4.740623465e-01 4.98 -4.634840108e-01 5.00 -4.527334460e-01 5.02 -4.418319203e-01 5.04 -4.308002910e-01 5.06 -4.196590293e-01 5.08 -4.084282383e-01 5.10 -3.971276639e-01 5.12 -3.857766990e-01 5.14 -3.743943820e-01 5.16 -3.629993898e-01 5.18 -3.516100247e-01 5.20 -3.402441981e-01 5.22 -3.289194090e-01 5.24 -3.176527194e-01 5.26 -3.064607269e-01 5.28 -2.953595348e-01 5.30 -2.843647206e-01 5.32 -2.734913035e-01 5.34 -2.627537108e-01 5.36 -2.521657456e-01 5.38 -2.417405535e-01 5.40 -2.314905917e-01 5.42 -2.214275992e-01 5.44 -2.115625695e-01 5.46 -2.019057248e-01 5.48 -1.924664948e-01 5.50 -1.832534971e-01 5.52 -1.742745218e-01 5.54 -1.655365203e-01 5.56 -1.570455971e-01 5.58 -1.488070064e-01 5.60 -1.408251524e-01 5.62 -1.331035939e-01 5.64 -1.256450533e-01 5.66 -1.184514291e-01 5.68 -1.115238129e-01 5.70 -1.048625099e-01 5.72 -9.846706306e-02 5.74 -9.233628085e-02 5.76 -8.646826785e-02 5.78 -8.086045835e-02 5.80 -7.550965249e-02 5.82 -7.041205461e-02 5.84 -6.556331350e-02 5.86 -6.095856421e-02 5.88 -5.659247105e-02 5.90 -5.245927151e-02 5.92 -4.855282061e-02 5.94 -4.486663552e-02 5.96 -4.139393999e-02 5.98 -3.812770837e-02 6.00 -3.506070885e-02