# 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 = BrF2 # 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 4.256822529e+02 1.10 3.982510646e+02 1.12 3.728601007e+02 1.14 3.493300757e+02 1.16 3.275115735e+02 1.18 3.072591871e+02 1.20 2.884472061e+02 1.22 2.709567295e+02 1.24 2.546725051e+02 1.26 2.395020315e+02 1.28 2.253508709e+02 1.30 2.121378512e+02 1.32 1.997902797e+02 1.34 1.882414353e+02 1.36 1.774302106e+02 1.38 1.673005816e+02 1.40 1.578031226e+02 1.42 1.488929016e+02 1.44 1.405321209e+02 1.46 1.326793985e+02 1.48 1.253025395e+02 1.50 1.183721242e+02 1.52 1.118572652e+02 1.54 1.057304994e+02 1.56 9.996585715e+01 1.58 9.453601475e+01 1.60 8.942220082e+01 1.62 8.460496921e+01 1.64 8.006550879e+01 1.66 7.578485515e+01 1.68 7.174777635e+01 1.70 6.793948378e+01 1.72 6.434462838e+01 1.74 6.095116785e+01 1.76 5.774649178e+01 1.78 5.472038492e+01 1.80 5.186166936e+01 1.82 4.915990428e+01 1.84 4.660532908e+01 1.86 4.418823854e+01 1.88 4.190099787e+01 1.90 3.973332705e+01 1.92 3.768066678e+01 1.94 3.573648449e+01 1.96 3.389410933e+01 1.98 3.214739747e+01 2.00 3.049065811e+01 2.02 2.891859164e+01 2.04 2.742624191e+01 2.06 2.600896214e+01 2.08 2.466239305e+01 2.10 2.338245039e+01 2.12 2.216509659e+01 2.14 2.100617763e+01 2.16 1.990239487e+01 2.18 1.885191902e+01 2.20 1.785223300e+01 2.22 1.690059908e+01 2.24 1.599455650e+01 2.26 1.513188926e+01 2.28 1.431059356e+01 2.30 1.352884619e+01 2.32 1.278497461e+01 2.34 1.207673716e+01 2.36 1.140326275e+01 2.38 1.076355826e+01 2.40 1.015623889e+01 2.42 9.579982439e+00 2.44 9.033224946e+00 2.46 8.514970959e+00 2.48 8.024193834e+00 2.50 7.559675317e+00 2.52 7.120229003e+00 2.54 6.704696680e+00 2.56 6.311854000e+00 2.58 5.939931725e+00 2.60 5.588871262e+00 2.62 5.257332708e+00 2.64 4.944484275e+00 2.66 4.649290988e+00 2.68 4.370731891e+00 2.70 4.107825961e+00 2.72 3.859631255e+00 2.74 3.625244558e+00 2.76 3.403801474e+00 2.78 3.194476907e+00 2.80 2.996485810e+00 2.82 2.809084107e+00 2.84 2.631569657e+00 2.86 2.463283112e+00 2.88 2.303608574e+00 2.90 2.151973917e+00 2.92 2.007850714e+00 2.94 1.870753684e+00 2.96 1.740239658e+00 2.98 1.615872093e+00 3.00 1.497271116e+00 3.02 1.383965086e+00 3.04 1.275872102e+00 3.06 1.172781522e+00 3.08 1.074440726e+00 3.10 9.806242453e-01 3.12 8.911301087e-01 3.14 8.057763205e-01 3.16 7.243975682e-01 3.18 6.468422044e-01 3.20 5.729695464e-01 3.22 5.026475156e-01 3.24 4.357506246e-01 3.26 3.721583087e-01 3.28 3.117535877e-01 3.30 2.544220361e-01 3.32 2.000510345e-01 3.34 1.485292724e-01 3.36 9.974645548e-02 3.38 5.296484270e-02 3.40 8.793935249e-03 3.42 -3.282230797e-02 3.44 -7.201845736e-02 3.46 -1.089221702e-01 3.48 -1.436545016e-01 3.50 -1.763301423e-01 3.52 -2.070575941e-01 3.54 -2.359392976e-01 3.56 -2.630717280e-01 3.58 -2.885454728e-01 3.60 -3.124453080e-01 3.62 -3.348502861e-01 3.64 -3.558338466e-01 3.66 -3.754639604e-01 3.68 -3.938093514e-01 3.70 -4.112577339e-01 3.72 -4.274554986e-01 3.74 -4.424619259e-01 3.76 -4.563316307e-01 3.78 -4.691139567e-01 3.80 -4.808535514e-01 3.82 -4.915909520e-01 3.84 -5.013631677e-01 3.86 -5.102042480e-01 3.88 -5.181458264e-01 3.90 -5.252176303e-01 3.92 -5.314479498e-01 3.94 -5.368640579e-01 3.96 -5.414925803e-01 3.98 -5.453598091e-01 4.00 -5.484919616e-01 4.02 -5.509153828e-01 4.04 -5.526566947e-01 4.06 -5.537428932e-01 4.08 -5.542013978e-01 4.10 -5.540600579e-01 4.12 -5.533471202e-01 4.14 -5.520911629e-01 4.16 -5.503210019e-01 4.18 -5.480655745e-01 4.20 -5.453538057e-01 4.22 -5.423205529e-01 4.24 -5.388981750e-01 4.26 -5.350786132e-01 4.28 -5.308938161e-01 4.30 -5.263742761e-01 4.32 -5.215489682e-01 4.34 -5.164452957e-01 4.36 -5.110890429e-01 4.38 -5.055043367e-01 4.40 -4.997136183e-01 4.42 -4.937376261e-01 4.44 -4.875953914e-01 4.46 -4.813042460e-01 4.48 -4.748798435e-01 4.50 -4.683361940e-01 4.52 -4.616857114e-01 4.54 -4.549392745e-01 4.56 -4.481062992e-01 4.58 -4.411948236e-01 4.60 -4.342116023e-01 4.62 -4.271622108e-01 4.64 -4.200511572e-01 4.66 -4.128820014e-01 4.68 -4.056574784e-01 4.70 -3.983796254e-01 4.72 -3.910499108e-01 4.74 -3.836693627e-01 4.76 -3.762386969e-01 4.78 -3.687584409e-01 4.80 -3.612290540e-01 4.82 -3.536510411e-01 4.84 -3.460250596e-01 4.86 -3.383520177e-01 4.88 -3.306331635e-01 4.90 -3.228701641e-01 4.92 -3.150651735e-01 4.94 -3.072208894e-01 4.96 -2.993405983e-01 4.98 -2.914282087e-01 5.00 -2.834882725e-01 5.02 -2.755259942e-01 5.04 -2.675472298e-01 5.06 -2.595584733e-01 5.08 -2.515668338e-01 5.10 -2.435800025e-01 5.12 -2.356062102e-01 5.14 -2.276541780e-01 5.16 -2.197330589e-01 5.18 -2.118523750e-01 5.20 -2.040219483e-01 5.22 -1.963543240e-01 5.24 -1.887651192e-01 5.26 -1.812396781e-01 5.28 -1.737903655e-01 5.30 -1.664292481e-01 5.32 -1.591680320e-01 5.34 -1.520180019e-01 5.36 -1.449899630e-01 5.38 -1.380941860e-01 5.40 -1.313403561e-01 5.42 -1.247375265e-01 5.44 -1.182940768e-01 5.46 -1.120176765e-01 5.48 -1.059152542e-01 5.50 -9.999297325e-02 5.52 -9.425621255e-02 5.54 -8.870955447e-02 5.56 -8.335677854e-02 5.58 -7.820086137e-02 5.60 -7.324398276e-02 5.62 -6.848753750e-02 5.64 -6.393215282e-02 5.66 -5.957771114e-02 5.68 -5.542337756e-02 5.70 -5.146763189e-02 5.72 -4.770830462e-02 5.74 -4.414261631e-02 5.76 -4.076721999e-02 5.78 -3.757824594e-02 5.80 -3.457134837e-02 5.82 -3.174175338e-02 5.84 -2.908430782e-02 5.86 -2.659352836e-02 5.88 -2.426365044e-02 5.90 -2.208867652e-02 5.92 -2.006242333e-02 5.94 -1.817856757e-02 5.96 -1.643068988e-02 5.98 -1.481231665e-02 6.00 -1.331695948e-02