# 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 = F3Rb # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 2.030508071e+05 nan nan 1.14 1.588270017e+05 nan nan 1.16 1.247369766e+05 nan nan 1.18 9.834368409e+04 nan nan 1.20 7.782417951e+04 2.687659876e+05 nan 1.22 6.180702760e+04 nan nan 1.24 4.925544632e+04 nan nan 1.26 3.938213545e+04 1.365943585e+05 nan 1.28 3.158798514e+04 1.097451668e+05 1.495996147e+05 1.30 2.541340950e+04 8.845373253e+04 1.206049638e+05 1.32 2.050579058e+04 7.151211641e+04 9.753054908e+04 1.34 1.659230039e+04 5.798564614e+04 7.910513020e+04 1.36 1.346192131e+04 4.715204207e+04 6.434527847e+04 1.38 1.094990768e+04 3.844830029e+04 5.248405619e+04 1.40 8.928655324e+03 3.143406568e+04 4.292391189e+04 1.42 7.297461487e+03 2.576518543e+04 3.519604658e+04 1.44 5.977595302e+03 2.117075670e+04 2.893132727e+04 1.46 4.906937277e+03 1.743624123e+04 2.383901874e+04 1.48 4.036121150e+03 1.439320725e+04 1.968801467e+04 1.50 3.326237336e+03 1.190739997e+04 1.629606935e+04 1.52 2.746090055e+03 9.871633052e+03 1.351753033e+04 1.54 2.270817627e+03 8.200177594e+03 1.123550497e+04 1.56 1.880805216e+03 6.824980882e+03 9.357320146e+03 1.58 1.560084283e+03 5.691009204e+03 7.808028510e+03 1.60 1.295755529e+03 4.753889638e+03 6.527058732e+03 1.62 1.077546230e+03 3.977620096e+03 5.465732419e+03 1.64 8.970841095e+02 3.333440699e+03 4.584682355e+03 1.66 7.475551413e+02 2.797872465e+03 3.851826609e+03 1.68 6.234524475e+02 2.351770498e+03 3.240891500e+03 1.70 5.203106128e+02 1.979507788e+03 2.730807741e+03 1.72 4.344521832e+02 1.668271744e+03 2.304161121e+03 1.74 3.628676100e+02 1.407523692e+03 1.946651839e+03 1.76 3.030822096e+02 1.188847083e+03 1.646471707e+03 1.78 2.531317462e+02 1.005164260e+03 1.394111770e+03 1.80 2.113503812e+02 8.506377982e+02 1.181669434e+03 1.82 1.763659310e+02 7.204488419e+02 1.002564606e+03 1.84 1.470247240e+02 6.105868909e+02 8.513486646e+02 1.86 1.223857000e+02 5.177225698e+02 7.234395178e+02 1.88 1.017062994e+02 4.391773568e+02 6.151413446e+02 1.90 8.434097359e+01 3.726797834e+02 5.233547463e+02 1.92 6.975137685e+01 3.163172528e+02 4.454723316e+02 1.94 5.748945624e+01 2.684940910e+02 3.793133583e+02 1.96 4.716746923e+01 2.278753649e+02 3.230528168e+02 1.98 3.848279642e+01 1.933437914e+02 2.751178031e+02 2.00 3.118560323e+01 1.639469448e+02 2.342687395e+02 2.02 2.505600904e+01 1.388969858e+02 1.994374110e+02 2.04 1.991064520e+01 1.175449634e+02 1.697144610e+02 2.06 1.559443187e+01 9.934210475e+01 1.443314750e+02 2.08 1.197880399e+01 8.381215035e+01 1.226358580e+02 2.10 8.947455028e+00 7.055842598e+01 1.040836015e+02 2.12 6.410628213e+00 5.924409014e+01 8.818603622e+01 2.14 4.297924196e+00 4.958171591e+01 7.455768965e+01 2.16 2.544053587e+00 4.132962966e+01 6.289452880e+01 2.18 1.093448292e+00 3.428202101e+01 5.291057569e+01 2.20 -1.014463308e-01 2.826112520e+01 4.436220155e+01 2.22 -1.080937416e+00 2.311049437e+01 3.704289304e+01 2.24 -1.878028566e+00 1.870396555e+01 3.077625485e+01 2.26 -2.521285996e+00 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-4.225309231e+00 -3.673366905e+00 2.64 -3.601235486e+00 -4.273041307e+00 -3.846351034e+00 2.66 -3.486973307e+00 -4.291800305e+00 -3.974974206e+00 2.68 -3.372419095e+00 -4.286320156e+00 -4.065664650e+00 2.70 -3.258599888e+00 -4.260665056e+00 -4.124453123e+00 2.72 -3.146347534e+00 -4.218318818e+00 -4.155790934e+00 2.74 -3.035732144e+00 -4.162257668e+00 -4.163580195e+00 2.76 -2.927115763e+00 -4.095033806e+00 -4.151461975e+00 2.78 -2.820881510e+00 -4.018818391e+00 -4.122810762e+00 2.80 -2.717325970e+00 -3.935456802e+00 -4.080342437e+00 2.82 -2.616670750e+00 -3.846517699e+00 -4.026207053e+00 2.84 -2.520377641e+00 -3.753334616e+00 -3.962609847e+00 2.86 -2.427484256e+00 -3.657017962e+00 -3.891046150e+00 2.88 -2.337488549e+00 -3.558501926e+00 -3.814001939e+00 2.90 -2.250467974e+00 -3.458640453e+00 -3.735017913e+00 2.92 -2.166447136e+00 -3.358112248e+00 -3.651453583e+00 2.94 -2.085419490e+00 -3.257490953e+00 -3.564442655e+00 2.96 -2.007353531e+00 -3.158268879e+00 -3.474962478e+00 2.98 -1.932198239e+00 -3.060143071e+00 -3.383852486e+00 3.00 -1.859887663e+00 -2.962910431e+00 -3.291861684e+00 3.02 -1.790529702e+00 -2.867066019e+00 -3.199958094e+00 3.04 -1.723856822e+00 -2.773804962e+00 -3.108251308e+00 3.06 -1.659731607e+00 -2.682255459e+00 -3.017076398e+00 3.08 -1.598073791e+00 -2.592404511e+00 -2.926811759e+00 3.10 -1.538800827e+00 -2.504456204e+00 -2.837765752e+00 3.12 -1.481829489e+00 -2.418623829e+00 -2.750185478e+00 3.14 -1.427077089e+00 -2.335036177e+00 -2.664264811e+00 3.16 -1.374461829e+00 -2.254250718e+00 -2.580149705e+00 3.18 -1.323904992e+00 -2.175710513e+00 -2.497951277e+00 3.20 -1.275329749e+00 -2.099498781e+00 -2.417745735e+00 3.22 -1.228914637e+00 -2.025644131e+00 -2.339581532e+00 3.24 -1.184605495e+00 -1.954210025e+00 -2.263484738e+00 3.26 -1.141936261e+00 -1.885283684e+00 -2.189463503e+00 3.28 -1.100864708e+00 -1.818739824e+00 -2.117511992e+00 3.30 -1.061346753e+00 -1.754564300e+00 -2.047612021e+00 3.32 -1.023336891e+00 -1.692728545e+00 -1.979734723e+00 3.34 -9.871625891e-01 -1.633191862e+00 -1.913859118e+00 3.36 -9.523515021e-01 -1.575903586e+00 -1.849952422e+00 3.38 -9.188456807e-01 -1.520805087e+00 -1.787980259e+00 3.40 -8.866037307e-01 -1.467831639e+00 -1.727907863e+00 3.42 -8.555829750e-01 -1.416914100e+00 -1.670270347e+00 3.44 -8.257441332e-01 -1.367980433e+00 -1.614456650e+00 3.46 -7.970654517e-01 -1.320957040e+00 -1.560346055e+00 3.48 -7.694693355e-01 -1.275769913e+00 -1.508228395e+00 3.50 -7.429112689e-01 -1.232344860e+00 -1.457948284e+00 3.52 -7.173464809e-01 -1.190607663e+00 -1.409210084e+00 3.54 -6.927302654e-01 -1.150491535e+00 -1.362015125e+00 3.56 -6.690184335e-01 -1.111928898e+00 -1.316362075e+00 3.58 -6.461670721e-01 -1.074854727e+00 -1.272255668e+00 3.60 -6.241329492e-01 -1.039206949e+00 -1.229751440e+00 3.62 -6.028737201e-01 -1.004926521e+00 -1.188747006e+00 3.64 -5.823481324e-01 -9.719574029e-01 -1.149228941e+00 3.66 -5.625162263e-01 -9.402464596e-01 -1.111180189e+00 3.68 -5.433734651e-01 -9.097499336e-01 -1.074648017e+00 3.70 -5.248452424e-01 -8.807906851e-01 -1.039532773e+00 3.72 -5.068928931e-01 -8.528670928e-01 -1.005799690e+00 3.74 -4.894849870e-01 -8.259476995e-01 -9.734213211e-01 3.76 -4.725918995e-01 -8.000025080e-01 -9.423667860e-01 3.78 -4.561858909e-01 -7.750013784e-01 -9.126020694e-01 3.80 -4.402421094e-01 -7.509139950e-01 -8.840903389e-01 3.82 -4.247375388e-01 -7.277624301e-01 -8.567922803e-01 3.84 -4.096515082e-01 -7.054685312e-01 -8.306664436e-01 3.86 -3.949657195e-01 -6.839862076e-01 -8.056695954e-01 3.88 -3.806642389e-01 -6.632857467e-01 -7.817570721e-01 3.90 -3.667334513e-01 -6.433372168e-01 -7.588831297e-01 3.92 -3.531619809e-01 -6.241105523e-01 -7.370012834e-01 3.94 -3.399405775e-01 -6.055756526e-01 -7.160646347e-01 3.96 -3.270619720e-01 -5.877024907e-01 -6.960261801e-01 3.98 -3.145207051e-01 -5.705220612e-01 -6.768390997e-01 4.00 -3.023129320e-01 -5.540560172e-01 -6.584570218e-01 4.02 -2.904362085e-01 -5.381363483e-01 -6.408342618e-01 4.04 -2.788890708e-01 -5.227375464e-01 -6.239254524e-01 4.06 -2.676703612e-01 -5.078344900e-01 -6.076843272e-01 4.08 -2.567816467e-01 -4.934025746e-01 -5.920717553e-01 4.10 -2.462237190e-01 -4.794178328e-01 -5.770470452e-01 4.12 -2.359975940e-01 -4.658570424e-01 -5.625705204e-01 4.14 -2.261042896e-01 -4.526978198e-01 -5.486040730e-01 4.16 -2.165446173e-01 -4.399186990e-01 -5.351112224e-01 4.18 -2.073189935e-01 -4.274991948e-01 -5.220571543e-01 4.20 -1.984272715e-01 -4.154198498e-01 -5.094087426e-01 4.22 -1.898685788e-01 -4.036622688e-01 -4.971345565e-01 4.24 -1.816848872e-01 -3.922595684e-01 -4.852048548e-01 4.26 -1.738409194e-01 -3.811433248e-01 -4.736892825e-01 4.28 -1.663105830e-01 -3.702910634e-01 -4.625186178e-01 4.30 -1.590911617e-01 -3.596899739e-01 -4.515847860e-01 4.32 -1.521786538e-01 -3.493278673e-01 -4.408688270e-01 4.34 -1.455678150e-01 -3.391938401e-01 -4.303528091e-01 4.36 -1.392522114e-01 -3.292776181e-01 -4.200198400e-01 4.38 -1.333301411e-01 -3.195696515e-01 -4.098540787e-01 4.40 -1.276752061e-01 -3.100611275e-01 -3.998681852e-01 4.42 -1.222731400e-01 -3.007439323e-01 -3.900641997e-01 4.44 -1.171161471e-01 -2.916106115e-01 -3.803749059e-01 4.46 -1.121954991e-01 -2.826543320e-01 -3.707900792e-01 4.48 -1.075016985e-01 -2.738688444e-01 -3.613004703e-01 4.50 -1.030246427e-01 -2.652956747e-01 -3.518978214e-01 4.52 -9.875378342e-02 -2.568896847e-01 -3.425748800e-01 4.54 -9.467828071e-02 -2.486277181e-01 -3.333254084e-01 4.56 -9.078714965e-02 -2.405073534e-01 -3.241441911e-01 4.58 -8.706939715e-02 -2.325263651e-01 -3.150270368e-01 4.60 -8.351414792e-02 -2.246827319e-01 -3.059707758e-01 4.62 -8.011075841e-02 -2.169746470e-01 -2.969732525e-01 4.64 -7.684891770e-02 -2.094005282e-01 -2.880333115e-01 4.66 -7.371873501e-02 -2.019590289e-01 -2.791507781e-01 4.68 -7.071025717e-02 -1.946490475e-01 -2.703264320e-01 4.70 -6.781524481e-02 -1.874697359e-01 -2.615619746e-01 4.72 -6.502549672e-02 -1.804205054e-01 -2.528599890e-01 4.74 -6.233339183e-02 -1.735010306e-01 -2.442238939e-01 4.76 -5.973196420e-02 -1.667112498e-01 -2.356578904e-01 4.78 -5.721491207e-02 -1.600513615e-01 -2.271669026e-01 4.80 -5.477659632e-02 -1.535218183e-01 -2.187565126e-01 4.82 -5.241202921e-02 -1.471233157e-01 -2.104328891e-01 4.84 -5.011685456e-02 -1.408567775e-01 -2.022027122e-01 4.86 -4.788732054e-02 -1.347233367e-01 -1.940730936e-01 4.88 -4.572024624e-02 -1.287387195e-01 -1.860731020e-01 4.90 -4.361298304e-02 -1.229408520e-01 -1.782651278e-01 4.92 -4.170309907e-02 -1.172702337e-01 -1.705654005e-01 4.94 -3.988647285e-02 -1.117298554e-01 -1.629838247e-01 4.96 -3.809568482e-02 -1.063217866e-01 -1.555300964e-01 4.98 -3.633351486e-02 -1.010496040e-01 -1.482136032e-01 5.00 -3.460263944e-02 -9.591624349e-02 -1.410434372e-01 5.02 -3.290561432e-02 -9.092423224e-02 -1.340283027e-01 5.04 -3.124485834e-02 -8.607592113e-02 -1.271764082e-01 5.06 -2.962263851e-02 -8.137345698e-02 -1.204954397e-01 5.08 -2.804105671e-02 -7.681875518e-02 -1.139925077e-01 5.10 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-3.140876368e-02 5.46 -7.083844946e-03 -1.909879013e-02 -2.869786985e-02 5.48 -6.457592877e-03 -1.740969393e-02 -2.616036653e-02 5.50 -5.872579612e-03 -1.583203512e-02 -2.379022172e-02 5.52 -5.327262167e-03 -1.436161354e-02 -2.158113437e-02 5.54 -4.820043240e-03 -1.299408618e-02 -1.952658782e-02 5.56 -4.349674353e-03 -1.172500158e-02 -1.761990161e-02 5.58 -3.914069920e-03 -1.054983296e-02 -1.585428129e-02 5.60 -3.511488507e-03 -9.464009794e-03 -1.422286594e-02 5.62 -3.140250676e-03 -8.462947562e-03 -1.271877295e-02 5.64 -2.798679416e-03 -7.542075559e-03 -1.133513989e-02 5.66 -2.485109925e-03 -6.696862604e-03 -1.006516317e-02 5.68 -2.197898556e-03 -5.922840527e-03 -8.902133363e-03 5.70 -1.935430908e-03 -5.215625370e-03 -7.839467138e-03 5.72 -1.696129038e-03 -4.570936262e-03 -6.870656474e-03 5.74 -1.478457496e-03 -3.984611969e-03 -5.989481095e-03 5.76 -1.280927660e-03 -3.452625124e-03 -5.189964739e-03 5.78 -1.102108047e-03 -2.971094212e-03 -4.466274841e-03 5.80 -9.406211892e-04 -2.536293351e-03 -3.812812659e-03 5.82 -7.951492766e-04 -2.144659995e-03 -3.224224838e-03 5.84 -6.644364042e-04 -1.792800635e-03 -2.695411992e-03 5.86 -5.472901149e-04 -1.477494657e-03 -2.221534494e-03 5.88 -4.425822917e-04 -1.195696463e-03 -1.798015669e-03 5.90 -3.492494517e-04 -9.445360144e-04 -1.420542611e-03 5.92 -2.662924988e-04 -7.213179440e-04 -1.085064854e-03 5.94 -1.927759908e-04 -5.235193841e-04 -7.877911081e-04 5.96 -1.278269784e-04 -3.487866667e-04 -5.251843072e-04 5.98 -7.063347273e-05 -1.949310420e-04 -2.939551755e-04 6.00 -2.044259532e-05 -5.992356314e-05 -9.105454628e-05