# 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 = BrF2Rb # 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 4.547628870e+05 4.547628870e+05 1.32 3.628617564e+05 3.628617564e+05 1.34 2.904882552e+05 2.904882552e+05 1.36 2.332926450e+05 2.332926450e+05 1.38 1.879378788e+05 1.879378788e+05 1.40 1.518531871e+05 1.518531871e+05 1.42 1.230521366e+05 1.230521366e+05 1.44 9.999313545e+04 9.999313545e+04 1.46 8.147545312e+04 8.147545312e+04 1.48 6.656139093e+04 6.656139093e+04 1.50 5.451576398e+04 5.451576398e+04 1.52 4.476007037e+04 4.476007037e+04 1.54 3.683764457e+04 3.683764457e+04 1.56 3.038751644e+04 3.038751644e+04 1.58 2.512285892e+04 2.512285892e+04 1.60 2.081527958e+04 2.081527958e+04 1.62 1.728240232e+04 1.728240232e+04 1.64 1.437821467e+04 1.437821467e+04 1.66 1.198550896e+04 1.198550896e+04 1.68 1.000993378e+04 1.000993378e+04 1.70 8.375324569e+03 8.375324569e+03 1.72 7.020028637e+03 7.020028637e+03 1.74 5.894014628e+03 5.894014628e+03 1.76 4.956789485e+03 4.956789485e+03 1.78 4.175245463e+03 4.175245463e+03 1.80 3.522322120e+03 3.522322120e+03 1.82 2.975883764e+03 2.975883764e+03 1.84 2.517772159e+03 2.517772159e+03 1.86 2.133047401e+03 2.133047401e+03 1.88 1.809455301e+03 1.809455301e+03 1.90 1.536864839e+03 1.536864839e+03 1.92 1.306889831e+03 1.306889831e+03 1.94 1.112583139e+03 1.112583139e+03 1.96 9.481840893e+02 9.481840893e+02 1.98 8.088968934e+02 8.088968934e+02 2.00 6.907242537e+02 6.907242537e+02 2.02 5.903279561e+02 5.903279561e+02 2.04 5.049292771e+02 5.049292771e+02 2.06 4.322069258e+02 4.322069258e+02 2.08 3.702041040e+02 3.702041040e+02 2.10 3.172839239e+02 3.172839239e+02 2.12 2.720682267e+02 2.720682267e+02 2.14 2.333950240e+02 2.333950240e+02 2.16 2.002844427e+02 2.002844427e+02 2.18 1.719102027e+02 1.719102027e+02 2.20 1.475728073e+02 1.475728073e+02 2.22 1.266800081e+02 1.266800081e+02 2.24 1.087208623e+02 1.087208623e+02 2.26 9.327503992e+01 9.327503992e+01 2.28 7.998583125e+01 7.998583125e+01 2.30 6.854462963e+01 6.854462963e+01 2.32 5.868848435e+01 5.868848435e+01 2.34 5.019287051e+01 5.019287051e+01 2.36 4.286693010e+01 4.286693010e+01 2.38 3.654747171e+01 3.654747171e+01 2.40 3.109461289e+01 3.109461289e+01 2.42 2.638847488e+01 2.638847488e+01 2.44 2.232671147e+01 2.232671147e+01 2.46 1.882071947e+01 1.882071947e+01 2.48 1.579396154e+01 1.579396154e+01 2.50 1.318231824e+01 1.318231824e+01 2.52 1.092972461e+01 1.092972461e+01 2.54 8.986977359e+00 8.986977359e+00 2.56 7.309686403e+00 7.309686403e+00 2.58 5.865636592e+00 5.865636592e+00 2.60 4.624340634e+00 4.624340634e+00 2.62 3.558594088e+00 3.558594088e+00 2.64 2.645242206e+00 2.645242206e+00 2.66 1.863961616e+00 1.863961616e+00 2.68 1.197131557e+00 1.197131557e+00 2.70 6.297125404e-01 6.297125404e-01 2.72 1.481016063e-01 1.481016063e-01 2.74 -2.592004756e-01 -2.592004756e-01 2.76 -6.021582100e-01 -6.021582100e-01 2.78 -8.894988635e-01 -8.894988635e-01 2.80 -1.128785740e+00 -1.128785740e+00 2.82 -1.326587873e+00 -1.326587873e+00 2.84 -1.488618712e+00 -1.488618712e+00 2.86 -1.619827179e+00 -1.619827179e+00 2.88 -1.724509837e+00 -1.724509837e+00 2.90 -1.806477797e+00 -1.806477797e+00 2.92 -1.868986589e+00 -1.868986589e+00 2.94 -1.914858861e+00 -1.914858861e+00 2.96 -1.946531823e+00 -1.946531823e+00 2.98 -1.966172560e+00 -1.966172560e+00 3.00 -1.975629524e+00 -1.975629524e+00 3.02 -1.976562256e+00 -1.976562256e+00 3.04 -1.971029021e+00 -1.971029021e+00 3.06 -1.959314546e+00 -1.959314546e+00 3.08 -1.942260934e+00 -1.942260934e+00 3.10 -1.920761101e+00 -1.920761101e+00 3.12 -1.895578854e+00 -1.895578854e+00 3.14 -1.867366766e+00 -1.867366766e+00 3.16 -1.836681793e+00 -1.836681793e+00 3.18 -1.804018278e+00 -1.804018278e+00 3.20 -1.769780765e+00 -1.769780765e+00 3.22 -1.734285435e+00 -1.734285435e+00 3.24 -1.697857257e+00 -1.697857257e+00 3.26 -1.660824577e+00 -1.660824577e+00 3.28 -1.623276428e+00 -1.623276428e+00 3.30 -1.585404944e+00 -1.585404944e+00 3.32 -1.547375895e+00 -1.547375895e+00 3.34 -1.509332934e+00 -1.509332934e+00 3.36 -1.471401171e+00 -1.471401171e+00 3.38 -1.434159038e+00 -1.434159038e+00 3.40 -1.397167284e+00 -1.397167284e+00 3.42 -1.360472758e+00 -1.360472758e+00 3.44 -1.324172841e+00 -1.324172841e+00 3.46 -1.288352505e+00 -1.288352505e+00 3.48 -1.253086260e+00 -1.253086260e+00 3.50 -1.218438576e+00 -1.218438576e+00 3.52 -1.184464221e+00 -1.184464221e+00 3.54 -1.151216028e+00 -1.151216028e+00 3.56 -1.118736645e+00 -1.118736645e+00 3.58 -1.087062162e+00 -1.087062162e+00 3.60 -1.056232720e+00 -1.056232720e+00 3.62 -1.026289153e+00 -1.026289153e+00 3.64 -9.972198894e-01 -9.972198894e-01 3.66 -9.690392443e-01 -9.690392443e-01 3.68 -9.417612375e-01 -9.417612375e-01 3.70 -9.156376436e-01 -9.156376436e-01 3.72 -8.903640861e-01 -8.903640861e-01 3.74 -8.659443687e-01 -8.659443687e-01 3.76 -8.423779592e-01 -8.423779592e-01 3.78 -8.196593914e-01 -8.196593914e-01 3.80 -7.977786937e-01 -7.977786937e-01 3.82 -7.767218360e-01 -7.767218360e-01 3.84 -7.564711894e-01 -7.564711894e-01 3.86 -7.370059926e-01 -7.370059926e-01 3.88 -7.183008983e-01 -7.183008983e-01 3.90 -7.003323581e-01 -7.003323581e-01 3.92 -6.830731117e-01 -6.830731117e-01 3.94 -6.664944161e-01 -6.664944161e-01 3.96 -6.505666151e-01 -6.505666151e-01 3.98 -6.353094063e-01 -6.353094063e-01 4.00 -6.207348487e-01 -6.207348487e-01 4.02 -6.066989069e-01 -6.066989069e-01 4.04 -5.931741029e-01 -5.931741029e-01 4.06 -5.801333888e-01 -5.801333888e-01 4.08 -5.675503673e-01 -5.675503673e-01 4.10 -5.553994733e-01 -5.553994733e-01 4.12 -5.436561195e-01 -5.436561195e-01 4.14 -5.322968057e-01 -5.322968057e-01 4.16 -5.212991957e-01 -5.212991957e-01 4.18 -5.106421628e-01 -5.106421628e-01 4.20 -5.003058074e-01 -5.003058074e-01 4.22 -4.903510174e-01 -4.903510174e-01 4.24 -4.806882310e-01 -4.806882310e-01 4.26 -4.712740665e-01 -4.712740665e-01 4.28 -4.620966945e-01 -4.620966945e-01 4.30 -4.531447780e-01 -4.531447780e-01 4.32 -4.444073044e-01 -4.444073044e-01 4.34 -4.358739824e-01 -4.358739824e-01 4.36 -4.275348118e-01 -4.275348118e-01 4.38 -4.193801178e-01 -4.193801178e-01 4.40 -4.114005362e-01 -4.114005362e-01 4.42 -4.035869677e-01 -4.035869677e-01 4.44 -3.959305331e-01 -3.959305331e-01 4.46 -3.884225324e-01 -3.884225324e-01 4.48 -3.810544093e-01 -3.810544093e-01 4.50 -3.738649466e-01 -3.738649466e-01 4.52 -3.668058359e-01 -3.668058359e-01 4.54 -3.598503368e-01 -3.598503368e-01 4.56 -3.529920484e-01 -3.529920484e-01 4.58 -3.462243925e-01 -3.462243925e-01 4.60 -3.395406503e-01 -3.395406503e-01 4.62 -3.329340052e-01 -3.329340052e-01 4.64 -3.263975911e-01 -3.263975911e-01 4.66 -3.199260516e-01 -3.199260516e-01 4.68 -3.135108705e-01 -3.135108705e-01 4.70 -3.071453164e-01 -3.071453164e-01 4.72 -3.008229235e-01 -3.008229235e-01 4.74 -2.945374669e-01 -2.945374669e-01 4.76 -2.882827100e-01 -2.882827100e-01 4.78 -2.820529448e-01 -2.820529448e-01 4.80 -2.758435985e-01 -2.758435985e-01 4.82 -2.696500005e-01 -2.696500005e-01 4.84 -2.634680073e-01 -2.634680073e-01 4.86 -2.572940481e-01 -2.572940481e-01 4.88 -2.511395753e-01 -2.511395753e-01 4.90 -2.450387062e-01 -2.450387062e-01 4.92 -2.389287016e-01 -2.389287016e-01 4.94 -2.328098855e-01 -2.328098855e-01 4.96 -2.266820283e-01 -2.266820283e-01 4.98 -2.205475847e-01 -2.205475847e-01 5.00 -2.144089385e-01 -2.144089385e-01 5.02 -2.082687227e-01 -2.082687227e-01 5.04 -2.021301528e-01 -2.021301528e-01 5.06 -1.959970105e-01 -1.959970105e-01 5.08 -1.898736204e-01 -1.898736204e-01 5.10 -1.837648193e-01 -1.837648193e-01 5.12 -1.776759192e-01 -1.776759192e-01 5.14 -1.716126646e-01 -1.716126646e-01 5.16 -1.655878992e-01 -1.655878992e-01 5.18 -1.596079853e-01 -1.596079853e-01 5.20 -1.536708258e-01 -1.536708258e-01 5.22 -1.478605387e-01 -1.478605387e-01 5.24 -1.421135569e-01 -1.421135569e-01 5.26 -1.364186198e-01 -1.364186198e-01 5.28 -1.307847428e-01 -1.307847428e-01 5.30 -1.252207289e-01 -1.252207289e-01 5.32 -1.197351214e-01 -1.197351214e-01 5.34 -1.143361581e-01 -1.143361581e-01 5.36 -1.090317276e-01 -1.090317276e-01 5.38 -1.038293280e-01 -1.038293280e-01 5.40 -9.873602838e-02 -9.873602838e-02 5.42 -9.375843378e-02 -9.375843378e-02 5.44 -8.890265355e-02 -8.890265355e-02 5.46 -8.417427392e-02 -8.417427392e-02 5.48 -7.957833467e-02 -7.957833467e-02 5.50 -7.511931030e-02 -7.511931030e-02 5.52 -7.080109575e-02 -7.080109575e-02 5.54 -6.662699675e-02 -6.662699675e-02 5.56 -6.259972489e-02 -6.259972489e-02 5.58 -5.872139726e-02 -5.872139726e-02 5.60 -5.499354070e-02 -5.499354070e-02 5.62 -5.141710034e-02 -5.141710034e-02 5.64 -4.799245244e-02 -4.799245244e-02 5.66 -4.471942105e-02 -4.471942105e-02 5.68 -4.159729838e-02 -4.159729838e-02 5.70 -3.862486852e-02 -3.862486852e-02 5.72 -3.580043409e-02 -3.580043409e-02 5.74 -3.312184554e-02 -3.312184554e-02 5.76 -3.058653259e-02 -3.058653259e-02 5.78 -2.819153761e-02 -2.819153761e-02 5.80 -2.593355030e-02 -2.593355030e-02 5.82 -2.380894346e-02 -2.380894346e-02 5.84 -2.181380928e-02 -2.181380928e-02 5.86 -1.994399603e-02 -1.994399603e-02 5.88 -1.819514439e-02 -1.819514439e-02 5.90 -1.656272354e-02 -1.656272354e-02 5.92 -1.504206628e-02 -1.504206628e-02 5.94 -1.362840520e-02 -1.362840520e-02 5.96 -1.231690107e-02 -1.231690107e-02 5.98 -1.110267421e-02 -1.110267421e-02 6.00 -9.980838519e-03 -9.980838519e-03