# 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 = BrClF2 # 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 4.810557968e+02 4.810557968e+02 1.22 4.528781249e+02 4.528781249e+02 1.24 4.265905579e+02 4.265905579e+02 1.26 4.020435581e+02 4.020435581e+02 1.28 3.790895092e+02 3.790895092e+02 1.30 3.576119514e+02 3.576119514e+02 1.32 3.375010185e+02 3.375010185e+02 1.34 3.186526488e+02 3.186526488e+02 1.36 3.009728947e+02 3.009728947e+02 1.38 2.843830423e+02 2.843830423e+02 1.40 2.688067778e+02 2.688067778e+02 1.42 2.541725579e+02 2.541725579e+02 1.44 2.404169255e+02 2.404169255e+02 1.46 2.274872837e+02 2.274872837e+02 1.48 2.153292096e+02 2.153292096e+02 1.50 2.038924294e+02 2.038924294e+02 1.52 1.931272360e+02 1.931272360e+02 1.54 1.829832112e+02 1.829832112e+02 1.56 1.734236014e+02 1.734236014e+02 1.58 1.644057400e+02 1.644057400e+02 1.60 1.558941570e+02 1.558941570e+02 1.62 1.478543034e+02 1.478543034e+02 1.64 1.402545271e+02 1.402545271e+02 1.66 1.330657852e+02 1.330657852e+02 1.68 1.262614140e+02 1.262614140e+02 1.70 1.198195775e+02 1.198195775e+02 1.72 1.137172522e+02 1.137172522e+02 1.74 1.079350838e+02 1.079350838e+02 1.76 1.024539140e+02 1.024539140e+02 1.78 9.725759721e+01 9.725759721e+01 1.80 9.233136994e+01 9.233136994e+01 1.82 8.765947043e+01 8.765947043e+01 1.84 8.322949517e+01 8.322949517e+01 1.86 7.902545654e+01 7.902545654e+01 1.88 7.503949555e+01 7.503949555e+01 1.90 7.125838456e+01 7.125838456e+01 1.92 6.767332786e+01 6.767332786e+01 1.94 6.427422567e+01 6.427422567e+01 1.96 6.104969468e+01 6.104969468e+01 1.98 5.799236856e+01 5.799236856e+01 2.00 5.509291436e+01 5.509291436e+01 2.02 5.234217842e+01 5.234217842e+01 2.04 4.973168857e+01 4.973168857e+01 2.06 4.725352909e+01 4.725352909e+01 2.08 4.489976893e+01 4.489976893e+01 2.10 4.266250076e+01 4.266250076e+01 2.12 4.053361143e+01 4.053361143e+01 2.14 3.850764701e+01 3.850764701e+01 2.16 3.657814062e+01 3.657814062e+01 2.18 3.474004476e+01 3.474004476e+01 2.20 3.298811716e+01 3.298811716e+01 2.22 3.131727001e+01 3.131727001e+01 2.24 2.972293724e+01 2.972293724e+01 2.26 2.820103936e+01 2.820103936e+01 2.28 2.674794306e+01 2.674794306e+01 2.30 2.536041674e+01 2.536041674e+01 2.32 2.403558294e+01 2.403558294e+01 2.34 2.276960229e+01 2.276960229e+01 2.36 2.156152742e+01 2.156152742e+01 2.38 2.040956896e+01 2.040956896e+01 2.40 1.931165589e+01 1.931165589e+01 2.42 1.826587170e+01 1.826587170e+01 2.44 1.727019384e+01 1.727019384e+01 2.46 1.632307335e+01 1.632307335e+01 2.48 1.542296155e+01 1.542296155e+01 2.50 1.456810738e+01 1.456810738e+01 2.52 1.375591943e+01 1.375591943e+01 2.54 1.298604450e+01 1.298604450e+01 2.56 1.225664871e+01 1.225664871e+01 2.58 1.156548038e+01 1.156548038e+01 2.60 1.091155762e+01 1.091155762e+01 2.62 1.029200758e+01 1.029200758e+01 2.64 9.706377986e+00 9.706377986e+00 2.66 9.152933409e+00 9.152933409e+00 2.68 8.629847222e+00 8.629847222e+00 2.70 8.135335781e+00 8.135335781e+00 2.72 7.667660752e+00 7.667660752e+00 2.74 7.225133315e+00 7.225133315e+00 2.76 6.806119932e+00 6.806119932e+00 2.78 6.409049273e+00 6.409049273e+00 2.80 6.032419801e+00 6.032419801e+00 2.82 5.674807495e+00 5.674807495e+00 2.84 5.334873150e+00 5.334873150e+00 2.86 5.011226441e+00 5.011226441e+00 2.88 4.702866985e+00 4.702866985e+00 2.90 4.408776584e+00 4.408776584e+00 2.92 4.127992675e+00 4.127992675e+00 2.94 3.859655551e+00 3.859655551e+00 2.96 3.603005222e+00 3.603005222e+00 2.98 3.357350929e+00 3.357350929e+00 3.00 3.122103520e+00 3.122103520e+00 3.02 2.896657915e+00 2.896657915e+00 3.04 2.680747283e+00 2.680747283e+00 3.06 2.474046784e+00 2.474046784e+00 3.08 2.276231074e+00 2.276231074e+00 3.10 2.087018721e+00 2.087018721e+00 3.12 1.906162386e+00 1.906162386e+00 3.14 1.733439687e+00 1.733439687e+00 3.16 1.568644949e+00 1.568644949e+00 3.18 1.411582003e+00 1.411582003e+00 3.20 1.262058130e+00 1.262058130e+00 3.22 1.119879174e+00 1.119879174e+00 3.24 9.848458248e-01 9.848458248e-01 3.26 8.567510290e-01 8.567510290e-01 3.28 7.353784237e-01 7.353784237e-01 3.30 6.198190743e-01 6.198190743e-01 3.32 5.105254002e-01 5.105254002e-01 3.34 4.074231577e-01 4.074231577e-01 3.36 3.102075683e-01 3.102075683e-01 3.38 2.178861786e-01 2.178861786e-01 3.40 1.310284720e-01 1.310284720e-01 3.42 4.937530523e-02 4.937530523e-02 3.44 -2.738439536e-02 -2.738439536e-02 3.46 -9.954858854e-02 -9.954858854e-02 3.48 -1.674013593e-01 -1.674013593e-01 3.50 -2.312121810e-01 -2.312121810e-01 3.52 -2.912352475e-01 -2.912352475e-01 3.54 -3.477089223e-01 -3.477089223e-01 3.56 -4.008553401e-01 -4.008553401e-01 3.58 -4.508801943e-01 -4.508801943e-01 3.60 -4.979727285e-01 -4.979727285e-01 3.62 -5.423059419e-01 -5.423059419e-01 3.64 -5.840370095e-01 -5.840370095e-01 3.66 -6.233079061e-01 -6.233079061e-01 3.68 -6.602507437e-01 -6.602507437e-01 3.70 -6.952272481e-01 -6.952272481e-01 3.72 -7.280344156e-01 -7.280344156e-01 3.74 -7.587711267e-01 -7.587711267e-01 3.76 -7.875259616e-01 -7.875259616e-01 3.78 -8.143777228e-01 -8.143777228e-01 3.80 -8.393968126e-01 -8.393968126e-01 3.82 -8.626465614e-01 -8.626465614e-01 3.84 -8.841844782e-01 -8.841844782e-01 3.86 -9.040634010e-01 -9.040634010e-01 3.88 -9.223325292e-01 -9.223325292e-01 3.90 -9.390383285e-01 -9.390383285e-01 3.92 -9.542253014e-01 -9.542253014e-01 3.94 -9.679366240e-01 -9.679366240e-01 3.96 -9.802146538e-01 -9.802146538e-01 3.98 -9.911013138e-01 -9.911013138e-01 4.00 -1.000638366e+00 -1.000638366e+00 4.02 -1.008867586e+00 -1.008867586e+00 4.04 -1.016061533e+00 -1.016061533e+00 4.06 -1.022011681e+00 -1.022011681e+00 4.08 -1.026730821e+00 -1.026730821e+00 4.10 -1.030270225e+00 -1.030270225e+00 4.12 -1.032679559e+00 -1.032679559e+00 4.14 -1.034006917e+00 -1.034006917e+00 4.16 -1.034298825e+00 -1.034298825e+00 4.18 -1.033600234e+00 -1.033600234e+00 4.20 -1.031954511e+00 -1.031954511e+00 4.22 -1.029482982e+00 -1.029482982e+00 4.24 -1.026153711e+00 -1.026153711e+00 4.26 -1.021978154e+00 -1.021978154e+00 4.28 -1.016996587e+00 -1.016996587e+00 4.30 -1.011247119e+00 -1.011247119e+00 4.32 -1.004765753e+00 -1.004765753e+00 4.34 -9.975864698e-01 -9.975864698e-01 4.36 -9.897413082e-01 -9.897413082e-01 4.38 -9.812604601e-01 -9.812604601e-01 4.40 -9.721723729e-01 -9.721723729e-01 4.42 -9.625038611e-01 -9.625038611e-01 4.44 -9.522802264e-01 -9.522802264e-01 4.46 -9.415253845e-01 -9.415253845e-01 4.48 -9.302619999e-01 -9.302619999e-01 4.50 -9.185116252e-01 -9.185116252e-01 4.52 -9.062948446e-01 -9.062948446e-01 4.54 -8.936314205e-01 -8.936314205e-01 4.56 -8.805404398e-01 -8.805404398e-01 4.58 -8.670404609e-01 -8.670404609e-01 4.60 -8.531496560e-01 -8.531496560e-01 4.62 -8.388859503e-01 -8.388859503e-01 4.64 -8.242671542e-01 -8.242671542e-01 4.66 -8.093110874e-01 -8.093110874e-01 4.68 -7.940356934e-01 -7.940356934e-01 4.70 -7.784591431e-01 -7.784591431e-01 4.72 -7.625999259e-01 -7.625999259e-01 4.74 -7.464769270e-01 -7.464769270e-01 4.76 -7.301094917e-01 -7.301094917e-01 4.78 -7.135174734e-01 -7.135174734e-01 4.80 -6.967212682e-01 -6.967212682e-01 4.82 -6.797418330e-01 -6.797418330e-01 4.84 -6.626006896e-01 -6.626006896e-01 4.86 -6.453199135e-01 -6.453199135e-01 4.88 -6.279221098e-01 -6.279221098e-01 4.90 -6.104303745e-01 -6.104303745e-01 4.92 -5.928682455e-01 -5.928682455e-01 4.94 -5.752596405e-01 -5.752596405e-01 4.96 -5.576287869e-01 -5.576287869e-01 4.98 -5.400001419e-01 -5.400001419e-01 5.00 -5.223983058e-01 -5.223983058e-01 5.02 -5.048479295e-01 -5.048479295e-01 5.04 -4.873736179e-01 -4.873736179e-01 5.06 -4.699998291e-01 -4.699998291e-01 5.08 -4.527507728e-01 -4.527507728e-01 5.10 -4.356503076e-01 -4.356503076e-01 5.12 -4.187218394e-01 -4.187218394e-01 5.14 -4.019882202e-01 -4.019882202e-01 5.16 -3.854716514e-01 -3.854716514e-01 5.18 -3.691935890e-01 -3.691935890e-01 5.20 -3.531746539e-01 -3.531746539e-01 5.22 -3.375114196e-01 -3.375114196e-01 5.24 -3.221516510e-01 -3.221516510e-01 5.26 -3.070942823e-01 -3.070942823e-01 5.28 -2.923573795e-01 -2.923573795e-01 5.30 -2.779576517e-01 -2.779576517e-01 5.32 -2.639104107e-01 -2.639104107e-01 5.34 -2.502295379e-01 -2.502295379e-01 5.36 -2.369274595e-01 -2.369274595e-01 5.38 -2.240151283e-01 -2.240151283e-01 5.40 -2.115020139e-01 -2.115020139e-01 5.42 -1.993961001e-01 -1.993961001e-01 5.44 -1.877038898e-01 -1.877038898e-01 5.46 -1.764304174e-01 -1.764304174e-01 5.48 -1.655792682e-01 -1.655792682e-01 5.50 -1.551526053e-01 -1.551526053e-01 5.52 -1.451512029e-01 -1.451512029e-01 5.54 -1.355744862e-01 -1.355744862e-01 5.56 -1.264205780e-01 -1.264205780e-01 5.58 -1.176863508e-01 -1.176863508e-01 5.60 -1.093674847e-01 -1.093674847e-01 5.62 -1.014585302e-01 -1.014585302e-01 5.64 -9.395297576e-02 -9.395297576e-02 5.66 -8.684331963e-02 -8.684331963e-02 5.68 -8.012114466e-02 -8.012114466e-02 5.70 -7.377719650e-02 -7.377719650e-02 5.72 -6.780146394e-02 -6.780146394e-02 5.74 -6.218326082e-02 -6.218326082e-02 5.76 -5.691130903e-02 -5.691130903e-02 5.78 -5.197382169e-02 -5.197382169e-02 5.80 -4.735858606e-02 -4.735858606e-02 5.82 -4.306650248e-02 -4.306650248e-02 5.84 -3.917852094e-02 -3.917852094e-02 5.86 -3.555529502e-02 -3.555529502e-02 5.88 -3.218615179e-02 -3.218615179e-02 5.90 -2.906009460e-02 -2.906009460e-02 5.92 -2.616592346e-02 -2.616592346e-02 5.94 -2.349231743e-02 -2.349231743e-02 5.96 -2.102791219e-02 -2.102791219e-02 5.98 -1.876137222e-02 -1.876137222e-02 6.00 -1.668145737e-02 -1.668145737e-02