# 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 = BrF2Id # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 7.801390188e+02 7.801390188e+02 1.22 nan nan 1.24 6.918867291e+02 6.918867291e+02 1.26 6.521274657e+02 6.521274657e+02 1.28 6.149697611e+02 6.149697611e+02 1.30 5.802122754e+02 5.802122754e+02 1.32 5.476720356e+02 5.476720356e+02 1.34 5.171813316e+02 5.171813316e+02 1.36 4.885864018e+02 4.885864018e+02 1.38 4.617553971e+02 4.617553971e+02 1.40 4.365635395e+02 4.365635395e+02 1.42 4.128951576e+02 4.128951576e+02 1.44 3.906485140e+02 3.906485140e+02 1.46 3.697263385e+02 3.697263385e+02 1.48 3.500408475e+02 3.500408475e+02 1.50 3.315098794e+02 3.315098794e+02 1.52 3.140540258e+02 3.140540258e+02 1.54 2.976084782e+02 2.976084782e+02 1.56 2.821068339e+02 2.821068339e+02 1.58 2.674847371e+02 2.674847371e+02 1.60 2.536874341e+02 2.536874341e+02 1.62 2.406623596e+02 2.406623596e+02 1.64 2.283591623e+02 2.283591623e+02 1.66 2.167331008e+02 2.167331008e+02 1.68 2.057416643e+02 2.057416643e+02 1.70 1.953446045e+02 1.953446045e+02 1.72 1.855025980e+02 1.855025980e+02 1.74 1.761839769e+02 1.761839769e+02 1.76 1.673564337e+02 1.673564337e+02 1.78 1.589902240e+02 1.589902240e+02 1.80 1.510589192e+02 1.510589192e+02 1.82 1.435368853e+02 1.435368853e+02 1.84 1.364003744e+02 1.364003744e+02 1.86 1.296267717e+02 1.296267717e+02 1.88 1.231966617e+02 1.231966617e+02 1.90 1.170902209e+02 1.170902209e+02 1.92 1.112920089e+02 1.112920089e+02 1.94 1.057859631e+02 1.057859631e+02 1.96 1.005558410e+02 1.005558410e+02 1.98 9.558748500e+01 9.558748500e+01 2.00 9.086867667e+01 9.086867667e+01 2.02 8.638619068e+01 8.638619068e+01 2.04 8.212826712e+01 8.212826712e+01 2.06 7.808285392e+01 7.808285392e+01 2.08 7.423950408e+01 7.423950408e+01 2.10 7.058814902e+01 7.058814902e+01 2.12 6.711843333e+01 6.711843333e+01 2.14 6.382016297e+01 6.382016297e+01 2.16 6.068400882e+01 6.068400882e+01 2.18 5.770195926e+01 5.770195926e+01 2.20 5.486570954e+01 5.486570954e+01 2.22 5.216703037e+01 5.216703037e+01 2.24 4.959719966e+01 4.959719966e+01 2.26 4.714997291e+01 4.714997291e+01 2.28 4.481882258e+01 4.481882258e+01 2.30 4.259734952e+01 4.259734952e+01 2.32 4.047962115e+01 4.047962115e+01 2.34 3.845966886e+01 3.845966886e+01 2.36 3.653293407e+01 3.653293407e+01 2.38 3.469513262e+01 3.469513262e+01 2.40 3.294202947e+01 3.294202947e+01 2.42 3.126975084e+01 3.126975084e+01 2.44 2.967452332e+01 2.967452332e+01 2.46 2.815324658e+01 2.815324658e+01 2.48 2.670300776e+01 2.670300776e+01 2.50 2.532092608e+01 2.532092608e+01 2.52 2.400428740e+01 2.400428740e+01 2.54 2.275051138e+01 2.275051138e+01 2.56 2.155705435e+01 2.155705435e+01 2.58 2.042102794e+01 2.042102794e+01 2.60 1.934066292e+01 1.934066292e+01 2.62 1.831358905e+01 1.831358905e+01 2.64 1.733792156e+01 1.733792156e+01 2.66 1.641099750e+01 1.641099750e+01 2.68 1.553083292e+01 1.553083292e+01 2.70 1.469559473e+01 1.469559473e+01 2.72 1.390309470e+01 1.390309470e+01 2.74 1.315119903e+01 1.315119903e+01 2.76 1.243741424e+01 1.243741424e+01 2.78 1.176002186e+01 1.176002186e+01 2.80 1.111734349e+01 1.111734349e+01 2.82 1.050742666e+01 1.050742666e+01 2.84 9.928395862e+00 9.928395862e+00 2.86 9.378454652e+00 9.378454652e+00 2.88 8.855888095e+00 8.855888095e+00 2.90 8.359065278e+00 8.359065278e+00 2.92 7.886441698e+00 7.886441698e+00 2.94 7.436561307e+00 7.436561307e+00 2.96 7.008058015e+00 7.008058015e+00 2.98 6.599631031e+00 6.599631031e+00 3.00 6.210083859e+00 6.210083859e+00 3.02 5.838213837e+00 5.838213837e+00 3.04 5.483173427e+00 5.483173427e+00 3.06 5.144080763e+00 5.144080763e+00 3.08 4.820083337e+00 4.820083337e+00 3.10 4.510407717e+00 4.510407717e+00 3.12 4.214353942e+00 4.214353942e+00 3.14 3.931289399e+00 3.931289399e+00 3.16 3.660642356e+00 3.660642356e+00 3.18 3.401859832e+00 3.401859832e+00 3.20 3.154474068e+00 3.154474068e+00 3.22 2.918110022e+00 2.918110022e+00 3.24 2.692368449e+00 2.692368449e+00 3.26 2.476880002e+00 2.476880002e+00 3.28 2.271299685e+00 2.271299685e+00 3.30 2.075301894e+00 2.075301894e+00 3.32 1.888576092e+00 1.888576092e+00 3.34 1.710823126e+00 1.710823126e+00 3.36 1.541752195e+00 1.541752195e+00 3.38 1.380607107e+00 1.380607107e+00 3.40 1.227645522e+00 1.227645522e+00 3.42 1.082627814e+00 1.082627814e+00 3.44 9.452563370e-01 9.452563370e-01 3.46 8.152387879e-01 8.152387879e-01 3.48 6.922874809e-01 6.922874809e-01 3.50 5.756103425e-01 5.756103425e-01 3.52 4.655200240e-01 4.655200240e-01 3.54 3.617698853e-01 3.617698853e-01 3.56 2.639557497e-01 2.639557497e-01 3.58 1.718701038e-01 1.718701038e-01 3.60 8.531399769e-02 8.531399769e-02 3.62 4.013459880e-03 4.013459880e-03 3.64 -7.229503296e-02 -7.229503296e-02 3.66 -1.438647177e-01 -1.438647177e-01 3.68 -2.109432649e-01 -2.109432649e-01 3.70 -2.740110434e-01 -2.740110434e-01 3.72 -3.329864405e-01 -3.329864405e-01 3.74 -3.880906823e-01 -3.880906823e-01 3.76 -4.395348210e-01 -4.395348210e-01 3.78 -4.875190143e-01 -4.875190143e-01 3.80 -5.322327611e-01 -5.322327611e-01 3.82 -5.738551570e-01 -5.738551570e-01 3.84 -6.125551742e-01 -6.125551742e-01 3.86 -6.484919668e-01 -6.484919668e-01 3.88 -6.818152022e-01 -6.818152022e-01 3.90 -7.126654191e-01 -7.126654191e-01 3.92 -7.411744113e-01 -7.411744113e-01 3.94 -7.674656352e-01 -7.674656352e-01 3.96 -7.916546374e-01 -7.916546374e-01 3.98 -8.138494995e-01 -8.138494995e-01 4.00 -8.341512953e-01 -8.341512953e-01 4.02 -8.526545550e-01 -8.526545550e-01 4.04 -8.694477302e-01 -8.694477302e-01 4.06 -8.846136553e-01 -8.846136553e-01 4.08 -8.982299980e-01 -8.982299980e-01 4.10 -9.103696939e-01 -9.103696939e-01 4.12 -9.211013600e-01 -9.211013600e-01 4.14 -9.304896828e-01 -9.304896828e-01 4.16 -9.385957758e-01 -9.385957758e-01 4.18 -9.454775058e-01 -9.454775058e-01 4.20 -9.511897837e-01 -9.511897837e-01 4.22 -9.558643883e-01 -9.558643883e-01 4.24 -9.594789784e-01 -9.594789784e-01 4.26 -9.620539565e-01 -9.620539565e-01 4.28 -9.636380578e-01 -9.636380578e-01 4.30 -9.642774888e-01 -9.642774888e-01 4.32 -9.640160858e-01 -9.640160858e-01 4.34 -9.628954479e-01 -9.628954479e-01 4.36 -9.609550470e-01 -9.609550470e-01 4.38 -9.582323187e-01 -9.582323187e-01 4.40 -9.547627393e-01 -9.547627393e-01 4.42 -9.505798925e-01 -9.505798925e-01 4.44 -9.457155295e-01 -9.457155295e-01 4.46 -9.401996270e-01 -9.401996270e-01 4.48 -9.340604453e-01 -9.340604453e-01 4.50 -9.274112958e-01 -9.274112958e-01 4.52 -9.202023473e-01 -9.202023473e-01 4.54 -9.124234961e-01 -9.124234961e-01 4.56 -9.041006187e-01 -9.041006187e-01 4.58 -8.952577031e-01 -8.952577031e-01 4.60 -8.859170172e-01 -8.859170172e-01 4.62 -8.760992833e-01 -8.760992833e-01 4.64 -8.658238565e-01 -8.658238565e-01 4.66 -8.551089058e-01 -8.551089058e-01 4.68 -8.439715956e-01 -8.439715956e-01 4.70 -8.324282668e-01 -8.324282668e-01 4.72 -8.204946139e-01 -8.204946139e-01 4.74 -8.081858582e-01 -8.081858582e-01 4.76 -7.955169134e-01 -7.955169134e-01 4.78 -7.825025437e-01 -7.825025437e-01 4.80 -7.691575111e-01 -7.691575111e-01 4.82 -7.554967113e-01 -7.554967113e-01 4.84 -7.415352971e-01 -7.415352971e-01 4.86 -7.272887868e-01 -7.272887868e-01 4.88 -7.127731588e-01 -7.127731588e-01 4.90 -6.980049294e-01 -6.980049294e-01 4.92 -6.830012148e-01 -6.830012148e-01 4.94 -6.677797763e-01 -6.677797763e-01 4.96 -6.523590489e-01 -6.523590489e-01 4.98 -6.367581537e-01 -6.367581537e-01 5.00 -6.209968939e-01 -6.209968939e-01 5.02 -6.050957351e-01 -6.050957351e-01 5.04 -5.890757714e-01 -5.890757714e-01 5.06 -5.729586774e-01 -5.729586774e-01 5.08 -5.567666477e-01 -5.567666477e-01 5.10 -5.405223246e-01 -5.405223246e-01 5.12 -5.242487164e-01 -5.242487164e-01 5.14 -5.079691062e-01 -5.079691062e-01 5.16 -4.917069546e-01 -4.917069546e-01 5.18 -4.754857958e-01 -4.754857958e-01 5.20 -4.593291301e-01 -4.593291301e-01 5.22 -4.433371860e-01 -4.433371860e-01 5.24 -4.274621276e-01 -4.274621276e-01 5.26 -4.117079935e-01 -4.117079935e-01 5.28 -3.960986173e-01 -3.960986173e-01 5.30 -3.806570912e-01 -3.806570912e-01 5.32 -3.654056761e-01 -3.654056761e-01 5.34 -3.503657158e-01 -3.503657158e-01 5.36 -3.355575577e-01 -3.355575577e-01 5.38 -3.210004802e-01 -3.210004802e-01 5.40 -3.067126269e-01 -3.067126269e-01 5.42 -2.927109490e-01 -2.927109490e-01 5.44 -2.790111556e-01 -2.790111556e-01 5.46 -2.656276727e-01 -2.656276727e-01 5.48 -2.525736099e-01 -2.525736099e-01 5.50 -2.398607368e-01 -2.398607368e-01 5.52 -2.274994668e-01 -2.274994668e-01 5.54 -2.154988503e-01 -2.154988503e-01 5.56 -2.038665755e-01 -2.038665755e-01 5.58 -1.926089771e-01 -1.926089771e-01 5.60 -1.817310531e-01 -1.817310531e-01 5.62 -1.712364879e-01 -1.712364879e-01 5.64 -1.611276834e-01 -1.611276834e-01 5.66 -1.514057946e-01 -1.514057946e-01 5.68 -1.420707728e-01 -1.420707728e-01 5.70 -1.331214125e-01 -1.331214125e-01 5.72 -1.245554036e-01 -1.245554036e-01 5.74 -1.163693878e-01 -1.163693878e-01 5.76 -1.085590177e-01 -1.085590177e-01 5.78 -1.011190201e-01 -1.011190201e-01 5.80 -9.404326029e-02 -9.404326029e-02 5.82 -8.732480897e-02 -8.732480897e-02 5.84 -8.095601041e-02 -8.095601041e-02 5.86 -7.492855110e-02 -7.492855110e-02 5.88 -6.923352887e-02 -6.923352887e-02 5.90 -6.386152172e-02 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