# 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 = Cl2FLi # 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 2024-11-27 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 1.588523567e+04 1.588523567e+04 1.20 1.274968436e+04 1.274968436e+04 1.22 1.027245501e+04 1.027245501e+04 1.24 8.307776538e+03 8.307776538e+03 1.26 6.743717667e+03 6.743717667e+03 1.28 5.493866271e+03 5.493866271e+03 1.30 4.491634964e+03 4.491634964e+03 1.32 3.685070517e+03 3.685070517e+03 1.34 3.033697799e+03 3.033697799e+03 1.36 2.506000956e+03 2.506000956e+03 1.38 2.077127997e+03 2.077127997e+03 1.40 1.727422827e+03 1.727422827e+03 1.42 1.441402911e+03 1.441402911e+03 1.44 1.206738103e+03 1.206738103e+03 1.46 1.013661888e+03 1.013661888e+03 1.48 8.543256005e+02 8.543256005e+02 1.50 7.224611404e+02 7.224611404e+02 1.52 6.130213311e+02 6.130213311e+02 1.54 5.219253318e+02 5.219253318e+02 1.56 4.458891933e+02 4.458891933e+02 1.58 3.821864189e+02 3.821864189e+02 1.60 3.286909722e+02 3.286909722e+02 1.62 2.836603626e+02 2.836603626e+02 1.64 2.456431103e+02 2.456431103e+02 1.66 2.134502909e+02 2.134502909e+02 1.68 1.861053837e+02 1.861053837e+02 1.70 1.627946854e+02 1.627946854e+02 1.72 1.428751711e+02 1.428751711e+02 1.74 1.258018672e+02 1.258018672e+02 1.76 1.111219812e+02 1.111219812e+02 1.78 9.846216564e+01 9.846216564e+01 1.80 8.751203614e+01 8.751203614e+01 1.82 7.801060989e+01 7.801060989e+01 1.84 6.974216823e+01 6.974216823e+01 1.86 6.252175024e+01 6.252175024e+01 1.88 5.620406457e+01 5.620406457e+01 1.90 5.066008492e+01 5.066008492e+01 1.92 4.578003506e+01 4.578003506e+01 1.94 4.147477703e+01 4.147477703e+01 1.96 3.766605728e+01 3.766605728e+01 1.98 3.428724215e+01 3.428724215e+01 2.00 3.128082962e+01 3.128082962e+01 2.02 2.859770505e+01 2.859770505e+01 2.04 2.619475323e+01 2.619475323e+01 2.06 2.403708257e+01 2.403708257e+01 2.08 2.209633561e+01 2.209633561e+01 2.10 2.034477241e+01 2.034477241e+01 2.12 1.875531622e+01 1.875531622e+01 2.14 1.731160519e+01 1.731160519e+01 2.16 1.599652464e+01 1.599652464e+01 2.18 1.479507941e+01 1.479507941e+01 2.20 1.369383398e+01 1.369383398e+01 2.22 1.268110856e+01 1.268110856e+01 2.24 1.174699060e+01 1.174699060e+01 2.26 1.088294886e+01 1.088294886e+01 2.28 1.008176615e+01 1.008176615e+01 2.30 9.337335707e+00 9.337335707e+00 2.32 8.643816997e+00 8.643816997e+00 2.34 7.995180967e+00 7.995180967e+00 2.36 7.389948468e+00 7.389948468e+00 2.38 6.824985330e+00 6.824985330e+00 2.40 6.297762348e+00 6.297762348e+00 2.42 5.805927668e+00 5.805927668e+00 2.44 5.347176324e+00 5.347176324e+00 2.46 4.919455621e+00 4.919455621e+00 2.48 4.520917359e+00 4.520917359e+00 2.50 4.149818572e+00 4.149818572e+00 2.52 3.803699196e+00 3.803699196e+00 2.54 3.482375635e+00 3.482375635e+00 2.56 3.183095311e+00 3.183095311e+00 2.58 2.905885596e+00 2.905885596e+00 2.60 2.649659740e+00 2.649659740e+00 2.62 2.412932013e+00 2.412932013e+00 2.64 2.194404410e+00 2.194404410e+00 2.66 1.992890757e+00 1.992890757e+00 2.68 1.807171123e+00 1.807171123e+00 2.70 1.636044064e+00 1.636044064e+00 2.72 1.478299332e+00 1.478299332e+00 2.74 1.332745519e+00 1.332745519e+00 2.76 1.198378982e+00 1.198378982e+00 2.78 1.073967340e+00 1.073967340e+00 2.80 9.589106909e-01 9.589106909e-01 2.82 8.522746816e-01 8.522746816e-01 2.84 7.531902482e-01 7.531902482e-01 2.86 6.605749805e-01 6.605749805e-01 2.88 5.740101522e-01 5.740101522e-01 2.90 4.929228443e-01 4.929228443e-01 2.92 4.167309915e-01 4.167309915e-01 2.94 3.449444760e-01 3.449444760e-01 2.96 2.771386543e-01 2.771386543e-01 2.98 2.129773375e-01 2.129773375e-01 3.00 1.521956430e-01 1.521956430e-01 3.02 9.459154584e-02 9.459154584e-02 3.04 4.001694140e-02 4.001694140e-02 3.06 -1.163162127e-02 -1.163162127e-02 3.08 -6.042137521e-02 -6.042137521e-02 3.10 -1.063980076e-01 -1.063980076e-01 3.12 -1.495884602e-01 -1.495884602e-01 3.14 -1.900563026e-01 -1.900563026e-01 3.16 -2.277650312e-01 -2.277650312e-01 3.18 -2.627377678e-01 -2.627377678e-01 3.20 -2.950082044e-01 -2.950082044e-01 3.22 -3.246234341e-01 -3.246234341e-01 3.24 -3.516465583e-01 -3.516465583e-01 3.26 -3.761581868e-01 -3.761581868e-01 3.28 -3.982561041e-01 -3.982561041e-01 3.30 -4.190735129e-01 -4.190735129e-01 3.32 -4.377150556e-01 -4.377150556e-01 3.34 -4.540706647e-01 -4.540706647e-01 3.36 -4.683575744e-01 -4.683575744e-01 3.38 -4.807915301e-01 -4.807915301e-01 3.40 -4.915852329e-01 -4.915852329e-01 3.42 -5.009465561e-01 -5.009465561e-01 3.44 -5.090766153e-01 -5.090766153e-01 3.46 -5.161677802e-01 -5.161677802e-01 3.48 -5.224017180e-01 -5.224017180e-01 3.50 -5.279475575e-01 -5.279475575e-01 3.52 -5.329602546e-01 -5.329602546e-01 3.54 -5.375792293e-01 -5.375792293e-01 3.56 -5.419273307e-01 -5.419273307e-01 3.58 -5.461101698e-01 -5.461101698e-01 3.60 -5.502158405e-01 -5.502158405e-01 3.62 -5.543150333e-01 -5.543150333e-01 3.64 -5.585271816e-01 -5.585271816e-01 3.66 -5.628213710e-01 -5.628213710e-01 3.68 -5.672148340e-01 -5.672148340e-01 3.70 -5.718428818e-01 -5.718428818e-01 3.72 -5.766310475e-01 -5.766310475e-01 3.74 -5.814950815e-01 -5.814950815e-01 3.76 -5.863973684e-01 -5.863973684e-01 3.78 -5.913161430e-01 -5.913161430e-01 3.80 -5.962240761e-01 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-6.336557650e-01 -6.336557650e-01 4.34 -6.296564924e-01 -6.296564924e-01 4.36 -6.252214564e-01 -6.252214564e-01 4.38 -6.203518741e-01 -6.203518741e-01 4.40 -6.150491893e-01 -6.150491893e-01 4.42 -6.093153464e-01 -6.093153464e-01 4.44 -6.031529415e-01 -6.031529415e-01 4.46 -5.965653700e-01 -5.965653700e-01 4.48 -5.895569699e-01 -5.895569699e-01 4.50 -5.821339581e-01 -5.821339581e-01 4.52 -5.744812276e-01 -5.744812276e-01 4.54 -5.664029789e-01 -5.664029789e-01 4.56 -5.579106330e-01 -5.579106330e-01 4.58 -5.490176171e-01 -5.490176171e-01 4.60 -5.397386417e-01 -5.397386417e-01 4.62 -5.300897168e-01 -5.300897168e-01 4.64 -5.200879354e-01 -5.200879354e-01 4.66 -5.097525305e-01 -5.097525305e-01 4.68 -4.991036538e-01 -4.991036538e-01 4.70 -4.881627731e-01 -4.881627731e-01 4.72 -4.769529485e-01 -4.769529485e-01 4.74 -4.654976559e-01 -4.654976559e-01 4.76 -4.538217661e-01 -4.538217661e-01 4.78 -4.419511121e-01 -4.419511121e-01 4.80 -4.299122801e-01 -4.299122801e-01 4.82 -4.177324447e-01 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