# 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 = BrCsF2 # 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 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 nan nan 1.30 3.662611433e+05 3.662611433e+05 1.32 nan nan 1.34 nan nan 1.36 1.982657281e+05 1.982657281e+05 1.38 1.625405407e+05 1.625405407e+05 1.40 1.336251790e+05 1.336251790e+05 1.42 1.101511988e+05 1.101511988e+05 1.44 9.103887132e+04 9.103887132e+04 1.46 7.543376599e+04 7.543376599e+04 1.48 6.265717754e+04 6.265717754e+04 1.50 5.216858025e+04 5.216858025e+04 1.52 4.353601850e+04 4.353601850e+04 1.54 3.641318271e+04 3.641318271e+04 1.56 3.052170525e+04 3.052170525e+04 1.58 2.563702338e+04 2.563702338e+04 1.60 2.157784343e+04 2.157784343e+04 1.62 1.819712985e+04 1.819712985e+04 1.64 1.537531110e+04 1.537531110e+04 1.66 1.301505820e+04 1.301505820e+04 1.68 1.103681960e+04 1.103681960e+04 1.70 9.375406906e+03 9.375406906e+03 1.72 7.977406479e+03 7.977406479e+03 1.74 6.798851149e+03 6.798851149e+03 1.76 5.803471785e+03 5.803471785e+03 1.78 4.961314216e+03 4.961314216e+03 1.80 4.247548570e+03 4.247548570e+03 1.82 3.641584427e+03 3.641584427e+03 1.84 3.126289699e+03 3.126289699e+03 1.86 2.687372967e+03 2.687372967e+03 1.88 2.312971556e+03 2.312971556e+03 1.90 1.993124113e+03 1.993124113e+03 1.92 1.719487146e+03 1.719487146e+03 1.94 1.485047398e+03 1.485047398e+03 1.96 1.283912906e+03 1.283912906e+03 1.98 1.111129872e+03 1.111129872e+03 2.00 9.625101028e+02 9.625101028e+02 2.02 8.345146235e+02 8.345146235e+02 2.04 7.241431651e+02 7.241431651e+02 2.06 6.288443468e+02 6.288443468e+02 2.08 5.464814106e+02 5.464814106e+02 2.10 4.752239964e+02 4.752239964e+02 2.12 4.135076747e+02 4.135076747e+02 2.14 3.599989229e+02 3.599989229e+02 2.16 3.135601865e+02 3.135601865e+02 2.18 2.732199537e+02 2.732199537e+02 2.20 2.381453890e+02 2.381453890e+02 2.22 2.076222245e+02 2.076222245e+02 2.24 1.810376280e+02 1.810376280e+02 2.26 1.578649510e+02 1.578649510e+02 2.28 1.376510608e+02 1.376510608e+02 2.30 1.200056562e+02 1.200056562e+02 2.32 1.045921692e+02 1.045921692e+02 2.34 9.111885611e+01 9.111885611e+01 2.36 7.933286406e+01 7.933286406e+01 2.38 6.902068906e+01 6.902068906e+01 2.40 5.999321645e+01 5.999321645e+01 2.42 5.208793645e+01 5.208793645e+01 2.44 4.516281556e+01 4.516281556e+01 2.46 3.909504894e+01 3.909504894e+01 2.48 3.377768247e+01 3.377768247e+01 2.50 2.911734150e+01 2.911734150e+01 2.52 2.503267409e+01 2.503267409e+01 2.54 2.145257421e+01 2.145257421e+01 2.56 1.831277552e+01 1.831277552e+01 2.58 1.556163851e+01 1.556163851e+01 2.60 1.315251224e+01 1.315251224e+01 2.62 1.104367511e+01 1.104367511e+01 2.64 9.198909161e+00 9.198909161e+00 2.66 7.586303327e+00 7.586303327e+00 2.68 6.177841813e+00 6.177841813e+00 2.70 4.949111214e+00 4.949111214e+00 2.72 3.877898283e+00 3.877898283e+00 2.74 2.944526981e+00 2.944526981e+00 2.76 2.133688497e+00 2.133688497e+00 2.78 1.430562329e+00 1.430562329e+00 2.80 8.221329243e-01 8.221329243e-01 2.82 2.957875270e-01 2.957875270e-01 2.84 -1.578125760e-01 -1.578125760e-01 2.86 -5.468696202e-01 -5.468696202e-01 2.88 -8.792701615e-01 -8.792701615e-01 2.90 -1.161967311e+00 -1.161967311e+00 2.92 -1.401090738e+00 -1.401090738e+00 2.94 -1.602041262e+00 -1.602041262e+00 2.96 -1.769565335e+00 -1.769565335e+00 2.98 -1.907903063e+00 -1.907903063e+00 3.00 -2.020758413e+00 -2.020758413e+00 3.02 -2.111488815e+00 -2.111488815e+00 3.04 -2.182793620e+00 -2.182793620e+00 3.06 -2.237145672e+00 -2.237145672e+00 3.08 -2.276766847e+00 -2.276766847e+00 3.10 -2.303607357e+00 -2.303607357e+00 3.12 -2.319392938e+00 -2.319392938e+00 3.14 -2.325657231e+00 -2.325657231e+00 3.16 -2.323654519e+00 -2.323654519e+00 3.18 -2.314541730e+00 -2.314541730e+00 3.20 -2.299332579e+00 -2.299332579e+00 3.22 -2.278915121e+00 -2.278915121e+00 3.24 -2.254212860e+00 -2.254212860e+00 3.26 -2.225824168e+00 -2.225824168e+00 3.28 -2.194250013e+00 -2.194250013e+00 3.30 -2.160010644e+00 -2.160010644e+00 3.32 -2.123562879e+00 -2.123562879e+00 3.34 -2.085341378e+00 -2.085341378e+00 3.36 -2.045684287e+00 -2.045684287e+00 3.38 -2.005364638e+00 -2.005364638e+00 3.40 -1.964120368e+00 -1.964120368e+00 3.42 -1.922151644e+00 -1.922151644e+00 3.44 -1.879689082e+00 -1.879689082e+00 3.46 -1.836933532e+00 -1.836933532e+00 3.48 -1.794059715e+00 -1.794059715e+00 3.50 -1.751219386e+00 -1.751219386e+00 3.52 -1.708564021e+00 -1.708564021e+00 3.54 -1.666196688e+00 -1.666196688e+00 3.56 -1.624200395e+00 -1.624200395e+00 3.58 -1.582660201e+00 -1.582660201e+00 3.60 -1.541648691e+00 -1.541648691e+00 3.62 -1.501227346e+00 -1.501227346e+00 3.64 -1.461447754e+00 -1.461447754e+00 3.66 -1.422352665e+00 -1.422352665e+00 3.68 -1.383980235e+00 -1.383980235e+00 3.70 -1.346609492e+00 -1.346609492e+00 3.72 -1.309953438e+00 -1.309953438e+00 3.74 -1.274037393e+00 -1.274037393e+00 3.76 -1.238880104e+00 -1.238880104e+00 3.78 -1.204615149e+00 -1.204615149e+00 3.80 -1.171163875e+00 -1.171163875e+00 3.82 -1.138471443e+00 -1.138471443e+00 3.84 -1.106569262e+00 -1.106569262e+00 3.86 -1.075426346e+00 -1.075426346e+00 3.88 -1.045035435e+00 -1.045035435e+00 3.90 -1.015396196e+00 -1.015396196e+00 3.92 -9.865036249e-01 -9.865036249e-01 3.94 -9.583508265e-01 -9.583508265e-01 3.96 -9.309296136e-01 -9.309296136e-01 3.98 -9.042308403e-01 -9.042308403e-01 4.00 -8.782446835e-01 -8.782446835e-01 4.02 -8.529608737e-01 -8.529608737e-01 4.04 -8.283688769e-01 -8.283688769e-01 4.06 -8.044580338e-01 -8.044580338e-01 4.08 -7.812176573e-01 -7.812176573e-01 4.10 -7.586370951e-01 -7.586370951e-01 4.12 -7.367057612e-01 -7.367057612e-01 4.14 -7.154131400e-01 -7.154131400e-01 4.16 -6.947487687e-01 -6.947487687e-01 4.18 -6.747022026e-01 -6.747022026e-01 4.20 -6.552629666e-01 -6.552629666e-01 4.22 -6.365000655e-01 -6.365000655e-01 4.24 -6.183307193e-01 -6.183307193e-01 4.26 -6.007439765e-01 -6.007439765e-01 4.28 -5.837036441e-01 -5.837036441e-01 4.30 -5.671981971e-01 -5.671981971e-01 4.32 -5.512184816e-01 -5.512184816e-01 4.34 -5.357547858e-01 -5.357547858e-01 4.36 -5.207963931e-01 -5.207963931e-01 4.38 -5.063316960e-01 -5.063316960e-01 4.40 -4.923482602e-01 -4.923482602e-01 4.42 -4.788328587e-01 -4.788328587e-01 4.44 -4.657715134e-01 -4.657715134e-01 4.46 -4.531495425e-01 -4.531495425e-01 4.48 -4.409516159e-01 -4.409516159e-01 4.50 -4.291618173e-01 -4.291618173e-01 4.52 -4.177637129e-01 -4.177637129e-01 4.54 -4.067404268e-01 -4.067404268e-01 4.56 -3.960747219e-01 -3.960747219e-01 4.58 -3.857490861e-01 -3.857490861e-01 4.60 -3.757458227e-01 -3.757458227e-01 4.62 -3.660471443e-01 -3.660471443e-01 4.64 -3.566352694e-01 -3.566352694e-01 4.66 -3.474919260e-01 -3.474919260e-01 4.68 -3.385954347e-01 -3.385954347e-01 4.70 -3.299340982e-01 -3.299340982e-01 4.72 -3.214910701e-01 -3.214910701e-01 4.74 -3.132499962e-01 -3.132499962e-01 4.76 -3.051947203e-01 -3.051947203e-01 4.78 -2.973099509e-01 -2.973099509e-01 4.80 -2.895820047e-01 -2.895820047e-01 4.82 -2.819973125e-01 -2.819973125e-01 4.84 -2.745431811e-01 -2.745431811e-01 4.86 -2.672078478e-01 -2.672078478e-01 4.88 -2.599833128e-01 -2.599833128e-01 4.90 -2.528568448e-01 -2.528568448e-01 4.92 -2.458193561e-01 -2.458193561e-01 4.94 -2.388632506e-01 -2.388632506e-01 4.96 -2.319819932e-01 -2.319819932e-01 4.98 -2.251701099e-01 -2.251701099e-01 5.00 -2.184231783e-01 -2.184231783e-01 5.02 -2.117378094e-01 -2.117378094e-01 5.04 -2.051116201e-01 -2.051116201e-01 5.06 -1.985431979e-01 -1.985431979e-01 5.08 -1.920320575e-01 -1.920320575e-01 5.10 -1.855785912e-01 -1.855785912e-01 5.12 -1.791840119e-01 -1.791840119e-01 5.14 -1.728502912e-01 -1.728502912e-01 5.16 -1.665800924e-01 -1.665800924e-01 5.18 -1.603766999e-01 -1.603766999e-01 5.20 -1.542439588e-01 -1.542439588e-01 5.22 -1.483119999e-01 -1.483119999e-01 5.24 -1.424733642e-01 -1.424733642e-01 5.26 -1.366978636e-01 -1.366978636e-01 5.28 -1.309933741e-01 -1.309933741e-01 5.30 -1.253676596e-01 -1.253676596e-01 5.32 -1.198283176e-01 -1.198283176e-01 5.34 -1.143827266e-01 -1.143827266e-01 5.36 -1.090379966e-01 -1.090379966e-01 5.38 -1.038009208e-01 -1.038009208e-01 5.40 -9.868257711e-02 -9.868257711e-02 5.42 -9.370863122e-02 -9.370863122e-02 5.44 -8.885613363e-02 -8.885613363e-02 5.46 -8.413069461e-02 -8.413069461e-02 5.48 -7.953738910e-02 -7.953738910e-02 5.50 -7.508072407e-02 -7.508072407e-02 5.52 -7.076462425e-02 -7.076462425e-02 5.54 -6.659242274e-02 -6.659242274e-02 5.56 -6.256685611e-02 -6.256685611e-02 5.58 -5.869006421e-02 -5.869006421e-02 5.60 -5.496359453e-02 -5.496359453e-02 5.62 -5.138841089e-02 -5.138841089e-02 5.64 -4.796490637e-02 -4.796490637e-02 5.66 -4.469292010e-02 -4.469292010e-02 5.68 -4.157175778e-02 -4.157175778e-02 5.70 -3.860021549e-02 -3.860021549e-02 5.72 -3.577660645e-02 -3.577660645e-02 5.74 -3.309879042e-02 -3.309879042e-02 5.76 -3.056420528e-02 -3.056420528e-02 5.78 -2.816990050e-02 -2.816990050e-02 5.80 -2.591257188e-02 -2.591257188e-02 5.82 -2.378859744e-02 -2.378859744e-02 5.84 -2.179407383e-02 -2.179407383e-02 5.86 -1.992485299e-02 -1.992485299e-02 5.88 -1.817657870e-02 -1.817657870e-02 5.90 -1.654472265e-02 -1.654472265e-02 5.92 -1.502461963e-02 -1.502461963e-02 5.94 -1.361150175e-02 -1.361150175e-02 5.96 -1.230053123e-02 -1.230053123e-02 5.98 -1.108683164e-02 -1.108683164e-02 6.00 -9.965517348e-03 -9.965517348e-03