# 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 = BrClRb2 # 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 nan nan 1.32 nan nan 1.34 nan nan 1.36 3.163834362e+06 3.163834362e+06 1.38 2.539253842e+06 2.539253842e+06 1.40 2.044336153e+06 2.044336153e+06 1.42 1.650868255e+06 1.650868255e+06 1.44 1.337050305e+06 1.337050305e+06 1.46 1.085978932e+06 1.085978932e+06 1.48 8.844997021e+05 8.844997021e+05 1.50 7.223413666e+05 7.223413666e+05 1.52 5.914566992e+05 5.914566992e+05 1.54 4.855198998e+05 4.855198998e+05 1.56 3.995439029e+05 3.995439029e+05 1.58 3.295837952e+05 3.295837952e+05 1.60 2.725097705e+05 2.725097705e+05 1.62 2.258322199e+05 2.258322199e+05 1.64 1.875646738e+05 1.875646738e+05 1.66 1.561172748e+05 1.561172748e+05 1.68 1.302148819e+05 1.302148819e+05 1.70 1.088320142e+05 1.088320142e+05 1.72 9.114128314e+04 9.114128314e+04 1.74 7.647380472e+04 7.647380472e+04 1.76 6.428759275e+04 6.428759275e+04 1.78 5.414247063e+04 5.414247063e+04 1.80 4.567980152e+04 4.567980152e+04 1.82 3.860682957e+04 3.860682957e+04 1.84 3.268419822e+04 3.268419822e+04 1.86 2.771571803e+04 2.771571803e+04 1.88 2.354024391e+04 2.354024391e+04 1.90 2.002501856e+04 2.002501856e+04 1.92 1.706055778e+04 1.706055778e+04 1.94 1.455640021e+04 1.455640021e+04 1.96 1.243763137e+04 1.243763137e+04 1.98 1.064211091e+04 1.064211091e+04 2.00 9.118153261e+03 9.118153261e+03 2.02 7.822773175e+03 7.822773175e+03 2.04 6.720018932e+03 6.720018932e+03 2.06 5.779889865e+03 5.779889865e+03 2.08 4.977277559e+03 4.977277559e+03 2.10 4.291143902e+03 4.291143902e+03 2.12 3.703810955e+03 3.703810955e+03 2.14 3.200367723e+03 3.200367723e+03 2.16 2.768288970e+03 2.768288970e+03 2.18 2.397003118e+03 2.397003118e+03 2.20 2.077557373e+03 2.077557373e+03 2.22 1.802389989e+03 1.802389989e+03 2.24 1.565089234e+03 1.565089234e+03 2.26 1.360221603e+03 1.360221603e+03 2.28 1.183162074e+03 1.183162074e+03 2.30 1.029963695e+03 1.029963695e+03 2.32 8.972732472e+02 8.972732472e+02 2.34 7.822285509e+02 7.822285509e+02 2.36 6.823894292e+02 6.823894292e+02 2.38 5.956604543e+02 5.956604543e+02 2.40 5.202491039e+02 5.202491039e+02 2.42 4.546192215e+02 4.546192215e+02 2.44 3.974519778e+02 3.974519778e+02 2.46 3.476163351e+02 3.476163351e+02 2.48 3.041373080e+02 3.041373080e+02 2.50 2.661716717e+02 2.661716717e+02 2.52 2.329951303e+02 2.329951303e+02 2.54 2.039825037e+02 2.039825037e+02 2.56 1.785935440e+02 1.785935440e+02 2.58 1.563609216e+02 1.563609216e+02 2.60 1.368798799e+02 1.368798799e+02 2.62 1.198032853e+02 1.198032853e+02 2.64 1.048226311e+02 1.048226311e+02 2.66 9.167381064e+01 9.167381064e+01 2.68 8.012717859e+01 8.012717859e+01 2.70 6.998308587e+01 6.998308587e+01 2.72 6.106809337e+01 6.106809337e+01 2.74 5.323357292e+01 5.323357292e+01 2.76 4.634293037e+01 4.634293037e+01 2.78 4.028069999e+01 4.028069999e+01 2.80 3.494608644e+01 3.494608644e+01 2.82 3.025097906e+01 3.025097906e+01 2.84 2.611819803e+01 2.611819803e+01 2.86 2.247985729e+01 2.247985729e+01 2.88 1.927734374e+01 1.927734374e+01 2.90 1.645867984e+01 1.645867984e+01 2.92 1.397827233e+01 1.397827233e+01 2.94 1.179608672e+01 1.179608672e+01 2.96 9.876969089e+00 9.876969089e+00 2.98 8.191058165e+00 8.191058165e+00 3.00 6.709710181e+00 6.709710181e+00 3.02 5.409210108e+00 5.409210108e+00 3.04 4.268510386e+00 4.268510386e+00 3.06 3.269070858e+00 3.269070858e+00 3.08 2.394551594e+00 2.394551594e+00 3.10 1.630864505e+00 1.630864505e+00 3.12 9.655206047e-01 9.655206047e-01 3.14 3.865833473e-01 3.865833473e-01 3.16 -1.158243760e-01 -1.158243760e-01 3.18 -5.505009742e-01 -5.505009742e-01 3.20 -9.251803909e-01 -9.251803909e-01 3.22 -1.246653185e+00 -1.246653185e+00 3.24 -1.520994787e+00 -1.520994787e+00 3.26 -1.753594712e+00 -1.753594712e+00 3.28 -1.949229716e+00 -1.949229716e+00 3.30 -2.112162083e+00 -2.112162083e+00 3.32 -2.246181147e+00 -2.246181147e+00 3.34 -2.354659003e+00 -2.354659003e+00 3.36 -2.440617927e+00 -2.440617927e+00 3.38 -2.506963449e+00 -2.506963449e+00 3.40 -2.555788484e+00 -2.555788484e+00 3.42 -2.589250826e+00 -2.589250826e+00 3.44 -2.609278710e+00 -2.609278710e+00 3.46 -2.617595857e+00 -2.617595857e+00 3.48 -2.615743096e+00 -2.615743096e+00 3.50 -2.605109195e+00 -2.605109195e+00 3.52 -2.586925854e+00 -2.586925854e+00 3.54 -2.562183208e+00 -2.562183208e+00 3.56 -2.531910175e+00 -2.531910175e+00 3.58 -2.497039087e+00 -2.497039087e+00 3.60 -2.458338356e+00 -2.458338356e+00 3.62 -2.416487347e+00 -2.416487347e+00 3.64 -2.372086465e+00 -2.372086465e+00 3.66 -2.325664094e+00 -2.325664094e+00 3.68 -2.277774055e+00 -2.277774055e+00 3.70 -2.228634969e+00 -2.228634969e+00 3.72 -2.178634867e+00 -2.178634867e+00 3.74 -2.128144907e+00 -2.128144907e+00 3.76 -2.077427182e+00 -2.077427182e+00 3.78 -2.026705845e+00 -2.026705845e+00 3.80 -1.976171364e+00 -1.976171364e+00 3.82 -1.925984418e+00 -1.925984418e+00 3.84 -1.876271887e+00 -1.876271887e+00 3.86 -1.827151450e+00 -1.827151450e+00 3.88 -1.778717342e+00 -1.778717342e+00 3.90 -1.731043075e+00 -1.731043075e+00 3.92 -1.684186998e+00 -1.684186998e+00 3.94 -1.638194349e+00 -1.638194349e+00 3.96 -1.593099078e+00 -1.593099078e+00 3.98 -1.548925445e+00 -1.548925445e+00 4.00 -1.505689424e+00 -1.505689424e+00 4.02 -1.463399941e+00 -1.463399941e+00 4.04 -1.422290191e+00 -1.422290191e+00 4.06 -1.382106208e+00 -1.382106208e+00 4.08 -1.342814214e+00 -1.342814214e+00 4.10 -1.304413321e+00 -1.304413321e+00 4.12 -1.266898192e+00 -1.266898192e+00 4.14 -1.230259729e+00 -1.230259729e+00 4.16 -1.194485684e+00 -1.194485684e+00 4.18 -1.159561214e+00 -1.159561214e+00 4.20 -1.125469357e+00 -1.125469357e+00 4.22 -1.092271041e+00 -1.092271041e+00 4.24 -1.059874249e+00 -1.059874249e+00 4.26 -1.028231031e+00 -1.028231031e+00 4.28 -9.973232392e-01 -9.973232392e-01 4.30 -9.671317987e-01 -9.671317987e-01 4.32 -9.376369988e-01 -9.376369988e-01 4.34 -9.088187521e-01 -9.088187521e-01 4.36 -8.806568267e-01 -8.806568267e-01 4.38 -8.531310529e-01 -8.531310529e-01 4.40 -8.262215081e-01 -8.262215081e-01 4.42 -7.999086810e-01 -7.999086810e-01 4.44 -7.741736181e-01 -7.741736181e-01 4.46 -7.489980534e-01 -7.489980534e-01 4.48 -7.243645224e-01 -7.243645224e-01 4.50 -7.003509145e-01 -7.003509145e-01 4.52 -6.768617417e-01 -6.768617417e-01 4.54 -6.538455615e-01 -6.538455615e-01 4.56 -6.312925907e-01 -6.312925907e-01 4.58 -6.091937165e-01 -6.091937165e-01 4.60 -5.875405822e-01 -5.875405822e-01 4.62 -5.663254176e-01 -5.663254176e-01 4.64 -5.455387244e-01 -5.455387244e-01 4.66 -5.251741539e-01 -5.251741539e-01 4.68 -5.052317135e-01 -5.052317135e-01 4.70 -4.857074027e-01 -4.857074027e-01 4.72 -4.665981575e-01 -4.665981575e-01 4.74 -4.479018172e-01 -4.479018172e-01 4.76 -4.296162562e-01 -4.296162562e-01 4.78 -4.117405670e-01 -4.117405670e-01 4.80 -3.942764245e-01 -3.942764245e-01 4.82 -3.772246420e-01 -3.772246420e-01 4.84 -3.605865718e-01 -3.605865718e-01 4.86 -3.443589666e-01 -3.443589666e-01 4.88 -3.285470210e-01 -3.285470210e-01 4.90 -3.131561039e-01 -3.131561039e-01 4.92 -2.981885201e-01 -2.981885201e-01 4.94 -2.836465694e-01 -2.836465694e-01 4.96 -2.695315308e-01 -2.695315308e-01 4.98 -2.558461217e-01 -2.558461217e-01 5.00 -2.425922263e-01 -2.425922263e-01 5.02 -2.297710318e-01 -2.297710318e-01 5.04 -2.173832123e-01 -2.173832123e-01 5.06 -2.054288512e-01 -2.054288512e-01 5.08 -1.939073747e-01 -1.939073747e-01 5.10 -1.828174967e-01 -1.828174967e-01 5.12 -1.721571750e-01 -1.721571750e-01 5.14 -1.619235807e-01 -1.619235807e-01 5.16 -1.521130790e-01 -1.521130790e-01 5.18 -1.427212216e-01 -1.427212216e-01 5.20 -1.337427513e-01 -1.337427513e-01 5.22 -1.251716166e-01 -1.251716166e-01 5.24 -1.170009968e-01 -1.170009968e-01 5.26 -1.092233355e-01 -1.092233355e-01 5.28 -1.018303828e-01 -1.018303828e-01 5.30 -9.481324413e-02 -9.481324413e-02 5.32 -8.816243456e-02 -8.816243456e-02 5.34 -8.186793809e-02 -8.186793809e-02 5.36 -7.591927014e-02 -7.591927014e-02 5.38 -7.030554244e-02 -7.030554244e-02 5.40 -6.501552906e-02 -6.501552906e-02 5.42 -6.003773266e-02 -6.003773266e-02 5.44 -5.536044997e-02 -5.536044997e-02 5.46 -5.097183576e-02 -5.097183576e-02 5.48 -4.685996445e-02 -4.685996445e-02 5.50 -4.301288884e-02 -4.301288884e-02 5.52 -3.941869535e-02 -3.941869535e-02 5.54 -3.606555543e-02 -3.606555543e-02 5.56 -3.294177287e-02 -3.294177287e-02 5.58 -3.003582666e-02 -3.003582666e-02 5.60 -2.733640949e-02 -2.733640949e-02 5.62 -2.483246174e-02 -2.483246174e-02 5.64 -2.251320100e-02 -2.251320100e-02 5.66 -2.036814730e-02 -2.036814730e-02 5.68 -1.838714418e-02 -1.838714418e-02 5.70 -1.658305206e-02 -1.658305206e-02 5.72 -1.494177908e-02 -1.494177908e-02 5.74 -1.343056334e-02 -1.343056334e-02 5.76 -1.204128983e-02 -1.204128983e-02 5.78 -1.076616035e-02 -1.076616035e-02 5.80 -9.597699495e-03 -9.597699495e-03 5.82 -8.542272680e-03 -8.542272680e-03 5.84 -7.686656071e-03 -7.686656071e-03 5.86 -6.898186750e-03 -6.898186750e-03 5.88 -6.173079539e-03 -6.173079539e-03 5.90 -5.507641229e-03 -5.507641229e-03 5.92 -4.898259668e-03 -4.898259668e-03 5.94 -4.341415456e-03 -4.341415456e-03 5.96 -3.844101162e-03 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