# 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 = BrF3 # 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 3.248980951e+02 nan nan 1.12 3.038185897e+02 nan nan 1.14 2.842843743e+02 nan nan 1.16 2.661627844e+02 nan nan 1.18 2.493410601e+02 nan nan 1.20 2.337159309e+02 3.247846769e+02 nan 1.22 2.191910263e+02 3.053983065e+02 nan 1.24 2.056787253e+02 2.873200413e+02 nan 1.26 1.930964801e+02 2.704544366e+02 3.015393450e+02 1.28 1.813741620e+02 2.547031703e+02 2.842420361e+02 1.30 1.704366442e+02 2.399804877e+02 2.680676183e+02 1.32 1.602237706e+02 2.262119607e+02 2.529338263e+02 1.34 1.506793560e+02 2.133266115e+02 2.387654563e+02 1.36 1.417498661e+02 2.012567363e+02 2.254875488e+02 1.38 1.333892849e+02 1.899413291e+02 2.130385445e+02 1.40 1.255561564e+02 1.793300385e+02 2.013549199e+02 1.42 1.182109218e+02 1.693718632e+02 1.903824293e+02 1.44 1.113207536e+02 1.600228906e+02 1.800702100e+02 1.46 1.048536850e+02 1.512365909e+02 1.703726614e+02 1.48 9.878054368e+01 1.429736637e+02 1.612431867e+02 1.50 9.307811681e+01 1.352020487e+02 1.526433198e+02 1.52 8.772245256e+01 1.278865006e+02 1.445390982e+02 1.54 8.268960990e+01 1.209959429e+02 1.368974544e+02 1.56 7.795900091e+01 1.145005763e+02 1.296866172e+02 1.58 7.351255608e+01 1.083721369e+02 1.228779056e+02 1.60 6.933227954e+01 1.025883833e+02 1.164499757e+02 1.62 6.540068085e+01 9.712848706e+01 1.103791183e+02 1.64 6.170040958e+01 9.197248783e+01 1.046431403e+02 1.66 5.821430080e+01 8.710013360e+01 9.922277283e+01 1.68 5.493032139e+01 8.249541695e+01 9.409547462e+01 1.70 5.183573023e+01 7.814197900e+01 8.924838679e+01 1.72 4.891786728e+01 7.402541207e+01 8.466597723e+01 1.74 4.616480901e+01 7.013282717e+01 8.033177999e+01 1.76 4.356590064e+01 6.645110880e+01 7.623087397e+01 1.78 4.111059304e+01 6.296760337e+01 7.235069312e+01 1.80 3.879076808e+01 5.967341024e+01 6.867599041e+01 1.82 3.659953434e+01 5.655753470e+01 6.519623700e+01 1.84 3.452915756e+01 5.360968703e+01 6.190049348e+01 1.86 3.257257673e+01 5.081943913e+01 5.877819997e+01 1.88 3.072329287e+01 4.817783886e+01 5.581881634e+01 1.90 2.897527465e+01 4.567583534e+01 5.301253424e+01 1.92 2.732283870e+01 4.330722319e+01 5.034887555e+01 1.94 2.575954435e+01 4.106439952e+01 4.782115654e+01 1.96 2.428128935e+01 3.893972557e+01 4.542050910e+01 1.98 2.288363373e+01 3.692602269e+01 4.314047325e+01 2.00 2.156253117e+01 3.501652359e+01 4.097366773e+01 2.02 2.031319026e+01 3.320382967e+01 3.891287595e+01 2.04 1.913201247e+01 3.148314716e+01 3.695343783e+01 2.06 1.801512925e+01 2.984889883e+01 3.508983077e+01 2.08 1.695865101e+01 2.829568528e+01 3.331676650e+01 2.10 1.595926318e+01 2.681850499e+01 3.162939186e+01 2.12 1.501393429e+01 2.541258952e+01 3.002324518e+01 2.14 1.411895525e+01 2.407294889e+01 2.849396367e+01 2.16 1.327251445e+01 2.279613216e+01 2.703717417e+01 2.18 1.247209161e+01 2.157968237e+01 2.565008656e+01 2.20 1.171491773e+01 2.042069016e+01 2.432973151e+01 2.22 1.099847450e+01 1.931624053e+01 2.307312135e+01 2.24 1.032126530e+01 1.826376224e+01 2.187718374e+01 2.26 9.681153874e+00 1.726097812e+01 2.073902114e+01 2.28 9.076128316e+00 1.630585508e+01 1.965511940e+01 2.30 8.504286369e+00 1.539655576e+01 1.862304710e+01 2.32 7.963824858e+00 1.453139339e+01 1.764128079e+01 2.34 7.453032603e+00 1.370827211e+01 1.670727050e+01 2.36 6.970286058e+00 1.292612516e+01 1.581858726e+01 2.38 6.514046779e+00 1.218378228e+01 1.497291826e+01 2.40 6.082342124e+00 1.147926697e+01 1.416806535e+01 2.42 5.673965525e+00 1.081149547e+01 1.340194570e+01 2.44 5.288171394e+00 1.017909301e+01 1.267202429e+01 2.46 4.923751234e+00 9.580726934e+00 1.197618743e+01 2.48 4.579569213e+00 9.015024327e+00 1.131378846e+01 2.50 4.254495676e+00 8.480205503e+00 1.068338363e+01 2.52 3.947483569e+00 7.974656761e+00 1.008336070e+01 2.54 3.657559127e+00 7.497414061e+00 9.512245302e+00 2.56 3.383812987e+00 7.046870870e+00 8.968688082e+00 2.58 3.125072579e+00 6.621029934e+00 8.451451043e+00 2.60 2.880911247e+00 6.219199066e+00 7.959393478e+00 2.62 2.650589518e+00 5.839671583e+00 7.491457891e+00 2.64 2.433362840e+00 5.481327403e+00 7.046656330e+00 2.66 2.228523996e+00 5.142837260e+00 6.624057487e+00 2.68 2.035399205e+00 4.822910783e+00 6.222774887e+00 2.70 1.853117515e+00 4.520328463e+00 5.841501030e+00 2.72 1.681242632e+00 4.233942500e+00 5.479766211e+00 2.74 1.519316311e+00 3.962677152e+00 5.137020686e+00 2.76 1.366758465e+00 3.705528493e+00 4.812430854e+00 2.78 1.223018718e+00 3.461563596e+00 4.505179208e+00 2.80 1.087575651e+00 3.229919112e+00 4.214460788e+00 2.82 9.596010628e-01 3.009799280e+00 3.939397296e+00 2.84 8.387893729e-01 2.800473394e+00 3.679299621e+00 2.86 7.250320995e-01 2.601272792e+00 3.433406266e+00 2.88 6.178807996e-01 2.411587433e+00 3.200919757e+00 2.90 5.169206569e-01 2.230862131e+00 2.980559065e+00 2.92 4.217683768e-01 2.058592552e+00 2.772313972e+00 2.94 3.320700933e-01 1.894321043e+00 2.575432444e+00 2.96 2.474993140e-01 1.737632394e+00 2.389194071e+00 2.98 1.677549259e-01 1.588124154e+00 2.212911880e+00 3.00 9.255927887e-02 1.445441530e+00 2.045933976e+00 3.02 2.147148682e-02 1.309163899e+00 1.887275208e+00 3.04 -4.556009386e-02 1.179164251e+00 1.736726697e+00 3.06 -1.087042383e-01 1.055219107e+00 1.593847088e+00 3.08 -1.681723483e-01 9.370727726e-01 1.458114945e+00 3.10 -2.241586779e-01 8.244887574e-01 1.329051050e+00 3.12 -2.768419312e-01 7.172469007e-01 1.206217333e+00 3.14 -3.263867519e-01 6.150772840e-01 1.089215402e+00 3.16 -3.729451026e-01 5.173331454e-01 9.776847244e-01 3.18 -4.166575314e-01 4.244856267e-01 8.713005055e-01 3.20 -4.576543284e-01 3.363304334e-01 7.697713157e-01 3.22 -4.963094821e-01 2.526645636e-01 6.728365273e-01 3.24 -5.327534240e-01 1.731486009e-01 5.802636183e-01 3.26 -5.666947330e-01 9.782147557e-02 4.918454014e-01 3.28 -5.982567480e-01 2.650743875e-02 4.073972351e-01 3.30 -6.275526982e-01 -4.096097506e-02 3.267542680e-01 3.32 -6.546867689e-01 -1.047438861e-01 2.497687657e-01 3.34 -6.797550742e-01 -1.649948891e-01 1.763075624e-01 3.36 -7.028465336e-01 -2.218617286e-01 1.062496725e-01 3.38 -7.240436560e-01 -2.759581010e-01 3.948409181e-02 3.40 -7.434232354e-01 -3.268830826e-01 -2.409218802e-02 3.42 -7.610569686e-01 -3.747311455e-01 -8.457593880e-02 3.44 -7.770342070e-01 -4.196523007e-01 -1.421036257e-01 3.46 -7.914301075e-01 -4.617883901e-01 -1.967880145e-01 3.48 -8.042548628e-01 -5.012736583e-01 -2.489242879e-01 3.50 -8.155678968e-01 -5.382352345e-01 -2.984657945e-01 3.52 -8.254252249e-01 -5.727935293e-01 -3.452239561e-01 3.54 -8.338798871e-01 -6.050625585e-01 -3.893059016e-01 3.56 -8.409823569e-01 -6.351502058e-01 -4.308146996e-01 3.58 -8.468978975e-01 -6.631584378e-01 -4.698499561e-01 3.60 -8.516589293e-01 -6.891834869e-01 -5.065082641e-01 3.62 -8.551549099e-01 -7.133160131e-01 -5.408835243e-01 3.64 -8.574397088e-01 -7.356412597e-01 -5.730671548e-01 3.66 -8.585646915e-01 -7.562392127e-01 -6.031482112e-01 3.68 -8.585791817e-01 -7.751915660e-01 -6.312134356e-01 3.70 -8.575308821e-01 -7.929396755e-01 -6.573472550e-01 3.72 -8.554662447e-01 -8.090916169e-01 -6.817114127e-01 3.74 -8.524307900e-01 -8.237205637e-01 -7.046852749e-01 3.76 -8.484693710e-01 -8.368949104e-01 -7.258625709e-01 3.78 -8.436263809e-01 -8.486774489e-01 -7.453368770e-01 3.80 -8.379459065e-01 -8.591258681e-01 -7.631962689e-01 3.82 -8.314718274e-01 -8.682932617e-01 -7.795236183e-01 3.84 -8.242478655e-01 -8.762286345e-01 -7.943968906e-01 3.86 -8.163175878e-01 -8.829774020e-01 -8.078894374e-01 3.88 -8.077243678e-01 -8.885818709e-01 -8.200702811e-01 3.90 -7.985113100e-01 -8.930816988e-01 -8.310043858e-01 3.92 -7.887211453e-01 -8.965143236e-01 -8.407529145e-01 3.94 -7.783961008e-01 -8.989153605e-01 -8.493734674e-01 3.96 -7.675777526e-01 -9.003189618e-01 -8.569203017e-01 3.98 -7.563645404e-01 -9.007581379e-01 -8.634445307e-01 4.00 -7.447409544e-01 -9.002650391e-01 -8.689943044e-01 4.02 -7.327289716e-01 -8.988711963e-01 -8.736149684e-01 4.04 -7.203686034e-01 -8.966077232e-01 -8.773492074e-01 4.06 -7.076979866e-01 -8.935054806e-01 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