# 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 = CsNa2 # 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 1.647157375e+03 1.12 1.528082136e+03 1.14 1.418731452e+03 1.16 1.318205941e+03 1.18 1.225699961e+03 1.20 1.140489749e+03 1.22 1.061922895e+03 1.24 9.894142738e+02 1.26 9.224388374e+02 1.28 8.605200233e+02 1.30 8.032287672e+02 1.32 7.501785169e+02 1.34 7.010164998e+02 1.36 6.554244457e+02 1.38 6.131118553e+02 1.40 5.738164107e+02 1.42 5.372968000e+02 1.44 5.033327295e+02 1.46 4.717234221e+02 1.48 4.422869280e+02 1.50 4.148550870e+02 1.52 3.892741813e+02 1.54 3.654056321e+02 1.56 3.431200362e+02 1.58 3.223014778e+02 1.60 3.028430647e+02 1.62 2.846461810e+02 1.64 2.676204035e+02 1.66 2.516829713e+02 1.68 2.367574485e+02 1.70 2.227727323e+02 1.72 2.096647331e+02 1.74 1.973736253e+02 1.76 1.858437825e+02 1.78 1.750232427e+02 1.80 1.648644775e+02 1.82 1.553235034e+02 1.84 1.463591646e+02 1.86 1.379332839e+02 1.88 1.300091565e+02 1.90 1.225556681e+02 1.92 1.155423310e+02 1.94 1.089407064e+02 1.96 1.027244423e+02 1.98 9.686899444e+01 2.00 9.135137742e+01 2.02 8.615078177e+01 2.04 8.124749777e+01 2.06 7.662319477e+01 2.08 7.226081837e+01 2.10 6.814449710e+01 2.12 6.425938353e+01 2.14 6.059144551e+01 2.16 5.712839703e+01 2.18 5.385824671e+01 2.20 5.076982891e+01 2.22 4.785264610e+01 2.24 4.509708339e+01 2.26 4.249410937e+01 2.28 4.003522191e+01 2.30 3.771203918e+01 2.32 3.551754972e+01 2.34 3.344482100e+01 2.36 3.148720279e+01 2.38 2.963842852e+01 2.40 2.789258300e+01 2.42 2.624407416e+01 2.44 2.468760837e+01 2.46 2.321816911e+01 2.48 2.183099860e+01 2.50 2.052158193e+01 2.52 1.928520499e+01 2.54 1.811806502e+01 2.56 1.701661178e+01 2.58 1.597720044e+01 2.60 1.499631519e+01 2.62 1.407063443e+01 2.64 1.319702193e+01 2.66 1.237251859e+01 2.68 1.159433477e+01 2.70 1.085984282e+01 2.72 1.016654581e+01 2.74 9.512148167e+00 2.76 8.894466867e+00 2.78 8.311447839e+00 2.80 7.761149165e+00 2.82 7.241685931e+00 2.84 6.751479639e+00 2.86 6.288930238e+00 2.88 5.852535332e+00 2.90 5.440882859e+00 2.92 5.052644060e+00 2.94 4.686566840e+00 2.96 4.341469553e+00 2.98 4.016235290e+00 3.00 3.709806687e+00 3.02 3.421181291e+00 3.04 3.149407467e+00 3.06 2.893580852e+00 3.08 2.652841315e+00 3.10 2.426370389e+00 3.12 2.213389112e+00 3.14 2.013156235e+00 3.16 1.824966722e+00 3.18 1.648150481e+00 3.20 1.482071266e+00 3.22 1.326125691e+00 3.24 1.179677512e+00 3.26 1.042203669e+00 3.28 9.132689612e-01 3.30 7.923868978e-01 3.32 6.790629641e-01 3.34 5.727160554e-01 3.36 4.731930548e-01 3.38 3.801028310e-01 3.40 2.930805581e-01 3.42 2.117859402e-01 3.44 1.359014641e-01 3.46 6.513069751e-02 3.48 -8.033520865e-04 3.50 -6.215980609e-02 3.52 -1.191813989e-01 3.54 -1.720958696e-01 3.56 -2.211172558e-01 3.58 -2.664470851e-01 3.60 -3.082754650e-01 3.62 -3.467820703e-01 3.64 -3.821370331e-01 3.66 -4.145017382e-01 3.68 -4.440295312e-01 3.70 -4.708663444e-01 3.72 -4.951512487e-01 3.74 -5.170169389e-01 3.76 -5.365901593e-01 3.78 -5.539920768e-01 3.80 -5.693386096e-01 3.82 -5.827407161e-01 3.84 -5.943412890e-01 3.86 -6.041999388e-01 3.88 -6.124107232e-01 3.90 -6.190690327e-01 3.92 -6.242659671e-01 3.94 -6.280885529e-01 3.96 -6.306501275e-01 3.98 -6.321238269e-01 4.00 -6.324309488e-01 4.02 -6.316489081e-01 4.04 -6.298512466e-01 4.06 -6.271078377e-01 4.08 -6.234850780e-01 4.10 -6.190460679e-01 4.12 -6.138507797e-01 4.14 -6.079562154e-01 4.16 -6.014165546e-01 4.18 -5.942832920e-01 4.20 -5.866053671e-01 4.22 -5.784292845e-01 4.24 -5.697992270e-01 4.26 -5.607571619e-01 4.28 -5.513429405e-01 4.30 -5.415943916e-01 4.32 -5.315474100e-01 4.34 -5.212360402e-01 4.36 -5.106925556e-01 4.38 -4.999475340e-01 4.40 -4.890299296e-01 4.42 -4.779671423e-01 4.44 -4.667850842e-01 4.46 -4.555082433e-01 4.48 -4.441597459e-01 4.50 -4.327614166e-01 4.52 -4.213338362e-01 4.54 -4.098963991e-01 4.56 -3.984673677e-01 4.58 -3.870639265e-01 4.60 -3.757022337e-01 4.62 -3.643974721e-01 4.64 -3.531638976e-01 4.66 -3.420148864e-01 4.68 -3.309629804e-01 4.70 -3.200199301e-01 4.72 -3.091967365e-01 4.74 -2.985036898e-01 4.76 -2.879504061e-01 4.78 -2.775458624e-01 4.80 -2.672984281e-01 4.82 -2.572158947e-01 4.84 -2.473055028e-01 4.86 -2.375739660e-01 4.88 -2.280274933e-01 4.90 -2.186718077e-01 4.92 -2.095121636e-01 4.94 -2.005533606e-01 4.96 -1.917997566e-01 4.98 -1.832552770e-01 5.00 -1.749234240e-01 5.02 -1.668072826e-01 5.04 -1.589095261e-01 5.06 -1.512324203e-01 5.08 -1.437778264e-01 5.10 -1.365472040e-01 5.12 -1.295416124e-01 5.14 -1.227617131e-01 5.16 -1.162077720e-01 5.18 -1.098796613e-01 5.20 -1.037768628e-01 5.22 -9.789847184e-02 5.24 -9.224320177e-02 5.26 -8.680939012e-02 5.28 -8.159500568e-02 5.30 -7.659765719e-02 5.32 -7.181460334e-02 5.34 -6.724276439e-02 5.36 -6.287873523e-02 5.38 -5.871880007e-02 5.40 -5.475894846e-02 5.42 -5.099489287e-02 5.44 -4.742208742e-02 5.46 -4.403574793e-02 5.48 -4.083087297e-02 5.50 -3.780226582e-02 5.52 -3.494455716e-02 5.54 -3.225222835e-02 5.56 -2.971963503e-02 5.58 -2.734103094e-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