# 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 = ClKLi2 # 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 5.028902650e+04 5.028902650e+04 1.22 nan nan 1.24 nan nan 1.26 2.697109596e+04 2.697109596e+04 1.28 2.205518698e+04 2.205518698e+04 1.30 1.809070342e+04 1.809070342e+04 1.32 1.488279077e+04 1.488279077e+04 1.34 1.227883950e+04 1.227883950e+04 1.36 1.015864797e+04 1.015864797e+04 1.38 8.427394900e+03 8.427394900e+03 1.40 7.009536071e+03 7.009536071e+03 1.42 5.845084448e+03 5.845084448e+03 1.44 4.886174897e+03 4.886174897e+03 1.46 4.094379015e+03 4.094379015e+03 1.48 3.438938104e+03 3.438938104e+03 1.50 2.895014710e+03 2.895014710e+03 1.52 2.442520826e+03 2.442520826e+03 1.54 2.065199377e+03 2.065199377e+03 1.56 1.749850699e+03 1.749850699e+03 1.58 1.485681124e+03 1.485681124e+03 1.60 1.263903041e+03 1.263903041e+03 1.62 1.077363890e+03 1.077363890e+03 1.64 9.201081540e+02 9.201081540e+02 1.66 7.872624837e+02 7.872624837e+02 1.68 6.748140370e+02 6.748140370e+02 1.70 5.794511674e+02 5.794511674e+02 1.72 4.984216654e+02 4.984216654e+02 1.74 4.294395406e+02 4.294395406e+02 1.76 3.706059977e+02 3.706059977e+02 1.78 3.203372680e+02 3.203372680e+02 1.80 2.773292686e+02 2.773292686e+02 1.82 2.404538257e+02 2.404538257e+02 1.84 2.087817895e+02 2.087817895e+02 1.86 1.815328178e+02 1.815328178e+02 1.88 1.580520325e+02 1.580520325e+02 1.90 1.377859930e+02 1.377859930e+02 1.92 1.202661243e+02 1.202661243e+02 1.94 1.050953549e+02 1.050953549e+02 1.96 9.193904274e+01 9.193904274e+01 1.98 8.051177136e+01 8.051177136e+01 2.00 7.056963895e+01 7.056963895e+01 2.02 6.190554634e+01 6.190554634e+01 2.04 5.434330434e+01 5.434330434e+01 2.06 4.773504272e+01 4.773504272e+01 2.08 4.195040785e+01 4.195040785e+01 2.10 3.687827177e+01 3.687827177e+01 2.12 3.242343015e+01 3.242343015e+01 2.14 2.850506047e+01 2.850506047e+01 2.16 2.505309313e+01 2.505309313e+01 2.18 2.200829731e+01 2.200829731e+01 2.20 1.931856990e+01 1.931856990e+01 2.22 1.694039971e+01 1.694039971e+01 2.24 1.483608140e+01 1.483608140e+01 2.26 1.297074347e+01 1.297074347e+01 2.28 1.131559058e+01 1.131559058e+01 2.30 9.845617555e+00 9.845617555e+00 2.32 8.538730022e+00 8.538730022e+00 2.34 7.375067287e+00 7.375067287e+00 2.36 6.338567503e+00 6.338567503e+00 2.38 5.415388816e+00 5.415388816e+00 2.40 4.593184350e+00 4.593184350e+00 2.42 3.861025838e+00 3.861025838e+00 2.44 3.208921969e+00 3.208921969e+00 2.46 2.628529457e+00 2.628529457e+00 2.48 2.111863889e+00 2.111863889e+00 2.50 1.651594848e+00 1.651594848e+00 2.52 1.241689089e+00 1.241689089e+00 2.54 8.769227465e-01 8.769227465e-01 2.56 5.525361886e-01 5.525361886e-01 2.58 2.643427086e-01 2.643427086e-01 2.60 8.587253484e-03 8.587253484e-03 2.62 -2.184668559e-01 -2.184668559e-01 2.64 -4.194804872e-01 -4.194804872e-01 2.66 -5.969156706e-01 -5.969156706e-01 2.68 -7.530851880e-01 -7.530851880e-01 2.70 -8.902454783e-01 -8.902454783e-01 2.72 -1.010395246e+00 -1.010395246e+00 2.74 -1.115367500e+00 -1.115367500e+00 2.76 -1.206657733e+00 -1.206657733e+00 2.78 -1.285897233e+00 -1.285897233e+00 2.80 -1.353978586e+00 -1.353978586e+00 2.82 -1.412050176e+00 -1.412050176e+00 2.84 -1.461140604e+00 -1.461140604e+00 2.86 -1.502315013e+00 -1.502315013e+00 2.88 -1.536249323e+00 -1.536249323e+00 2.90 -1.563649954e+00 -1.563649954e+00 2.92 -1.585189576e+00 -1.585189576e+00 2.94 -1.601466385e+00 -1.601466385e+00 2.96 -1.613011185e+00 -1.613011185e+00 2.98 -1.620291776e+00 -1.620291776e+00 3.00 -1.623725348e+00 -1.623725348e+00 3.02 -1.623680017e+00 -1.623680017e+00 3.04 -1.620606797e+00 -1.620606797e+00 3.06 -1.614681372e+00 -1.614681372e+00 3.08 -1.606127593e+00 -1.606127593e+00 3.10 -1.595147522e+00 -1.595147522e+00 3.12 -1.581949807e+00 -1.581949807e+00 3.14 -1.566783936e+00 -1.566783936e+00 3.16 -1.549747519e+00 -1.549747519e+00 3.18 -1.530999522e+00 -1.530999522e+00 3.20 -1.510689432e+00 -1.510689432e+00 3.22 -1.488959004e+00 -1.488959004e+00 3.24 -1.465944602e+00 -1.465944602e+00 3.26 -1.441779101e+00 -1.441779101e+00 3.28 -1.416587753e+00 -1.416587753e+00 3.30 -1.390525192e+00 -1.390525192e+00 3.32 -1.363710658e+00 -1.363710658e+00 3.34 -1.336263689e+00 -1.336263689e+00 3.36 -1.308312287e+00 -1.308312287e+00 3.38 -1.279983601e+00 -1.279983601e+00 3.40 -1.251403139e+00 -1.251403139e+00 3.42 -1.222693030e+00 -1.222693030e+00 3.44 -1.194309962e+00 -1.194309962e+00 3.46 -1.165963790e+00 -1.165963790e+00 3.48 -1.137765296e+00 -1.137765296e+00 3.50 -1.109827401e+00 -1.109827401e+00 3.52 -1.082252737e+00 -1.082252737e+00 3.54 -1.055132890e+00 -1.055132890e+00 3.56 -1.028548137e+00 -1.028548137e+00 3.58 -1.002567266e+00 -1.002567266e+00 3.60 -9.772471061e-01 -9.772471061e-01 3.62 -9.526328476e-01 -9.526328476e-01 3.64 -9.288562444e-01 -9.288562444e-01 3.66 -9.058396763e-01 -9.058396763e-01 3.68 -8.835847194e-01 -8.835847194e-01 3.70 -8.620966470e-01 -8.620966470e-01 3.72 -8.415334787e-01 -8.415334787e-01 3.74 -8.217312092e-01 -8.217312092e-01 3.76 -8.026310615e-01 -8.026310615e-01 3.78 -7.842162810e-01 -7.842162810e-01 3.80 -7.664651960e-01 -7.664651960e-01 3.82 -7.493523084e-01 -7.493523084e-01 3.84 -7.328493103e-01 -7.328493103e-01 3.86 -7.169260091e-01 -7.169260091e-01 3.88 -7.015511481e-01 -7.015511481e-01 3.90 -6.866930964e-01 -6.866930964e-01 3.92 -6.723197460e-01 -6.723197460e-01 3.94 -6.584013368e-01 -6.584013368e-01 3.96 -6.449083274e-01 -6.449083274e-01 3.98 -6.318125691e-01 -6.318125691e-01 4.00 -6.190875005e-01 -6.190875005e-01 4.02 -6.067082651e-01 -6.067082651e-01 4.04 -5.948824513e-01 -5.948824513e-01 4.06 -5.833381996e-01 -5.833381996e-01 4.08 -5.720266164e-01 -5.720266164e-01 4.10 -5.609389409e-01 -5.609389409e-01 4.12 -5.500664937e-01 -5.500664937e-01 4.14 -5.394007336e-01 -5.394007336e-01 4.16 -5.289333019e-01 -5.289333019e-01 4.18 -5.186560541e-01 -5.186560541e-01 4.20 -5.085610820e-01 -5.085610820e-01 4.22 -4.986407269e-01 -4.986407269e-01 4.24 -4.888875856e-01 -4.888875856e-01 4.26 -4.792973861e-01 -4.792973861e-01 4.28 -4.698602474e-01 -4.698602474e-01 4.30 -4.605691378e-01 -4.605691378e-01 4.32 -4.514244515e-01 -4.514244515e-01 4.34 -4.424619011e-01 -4.424619011e-01 4.36 -4.336159321e-01 -4.336159321e-01 4.38 -4.248826339e-01 -4.248826339e-01 4.40 -4.162580164e-01 -4.162580164e-01 4.42 -4.077380811e-01 -4.077380811e-01 4.44 -3.993188420e-01 -3.993188420e-01 4.46 -3.909963481e-01 -3.909963481e-01 4.48 -3.827667054e-01 -3.827667054e-01 4.50 -3.746278291e-01 -3.746278291e-01 4.52 -3.667515070e-01 -3.667515070e-01 4.54 -3.589332088e-01 -3.589332088e-01 4.56 -3.511706623e-01 -3.511706623e-01 4.58 -3.434632177e-01 -3.434632177e-01 4.60 -3.358101640e-01 -3.358101640e-01 4.62 -3.282104633e-01 -3.282104633e-01 4.64 -3.206608710e-01 -3.206608710e-01 4.66 -3.131640641e-01 -3.131640641e-01 4.68 -3.057194383e-01 -3.057194383e-01 4.70 -2.983265212e-01 -2.983265212e-01 4.72 -2.910189876e-01 -2.910189876e-01 4.74 -2.837808736e-01 -2.837808736e-01 4.76 -2.765857215e-01 -2.765857215e-01 4.78 -2.694349062e-01 -2.694349062e-01 4.80 -2.623299250e-01 -2.623299250e-01 4.82 -2.552724175e-01 -2.552724175e-01 4.84 -2.482641065e-01 -2.482641065e-01 4.86 -2.413070650e-01 -2.413070650e-01 4.88 -2.344034520e-01 -2.344034520e-01 4.90 -2.275556132e-01 -2.275556132e-01 4.92 -2.207660821e-01 -2.207660821e-01 4.94 -2.140375751e-01 -2.140375751e-01 4.96 -2.073729856e-01 -2.073729856e-01 4.98 -2.007753723e-01 -2.007753723e-01 5.00 -1.942479467e-01 -1.942479467e-01 5.02 -1.877940558e-01 -1.877940558e-01 5.04 -1.814171645e-01 -1.814171645e-01 5.06 -1.751208338e-01 -1.751208338e-01 5.08 -1.689086991e-01 -1.689086991e-01 5.10 -1.627844461e-01 -1.627844461e-01 5.12 -1.567517856e-01 -1.567517856e-01 5.14 -1.508144282e-01 -1.508144282e-01 5.16 -1.449760581e-01 -1.449760581e-01 5.18 -1.392403071e-01 -1.392403071e-01 5.20 -1.336107286e-01 -1.336107286e-01 5.22 -1.280907721e-01 -1.280907721e-01 5.24 -1.226891265e-01 -1.226891265e-01 5.26 -1.174705335e-01 -1.174705335e-01 5.28 -1.123607788e-01 -1.123607788e-01 5.30 -1.073639281e-01 -1.073639281e-01 5.32 -1.024835857e-01 -1.024835857e-01 5.34 -9.772302728e-02 -9.772302728e-02 5.36 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