# 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 = BrCs2K # 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 nan nan 1.38 nan nan 1.40 6.813208186e+05 6.813208186e+05 1.42 5.490195867e+05 5.490195867e+05 1.44 4.442047687e+05 4.442047687e+05 1.46 3.608145961e+05 3.608145961e+05 1.48 2.941967325e+05 2.941967325e+05 1.50 2.407650284e+05 2.407650284e+05 1.52 1.977431898e+05 1.977431898e+05 1.54 1.629722832e+05 1.629722832e+05 1.56 1.347670261e+05 1.347670261e+05 1.58 1.118061063e+05 1.118061063e+05 1.60 9.304971775e+04 9.304971775e+04 1.62 7.767657265e+04 7.767657265e+04 1.64 6.503523525e+04 6.503523525e+04 1.66 5.460736217e+04 5.460736217e+04 1.68 4.597896342e+04 4.597896342e+04 1.70 3.881818753e+04 3.881818753e+04 1.72 3.285808904e+04 3.285808904e+04 1.74 2.788345285e+04 2.788345285e+04 1.76 2.371998806e+04 2.371998806e+04 1.78 2.022614328e+04 2.022614328e+04 1.80 1.728667791e+04 1.728667791e+04 1.82 1.480744665e+04 1.480744665e+04 1.84 1.271128740e+04 1.271128740e+04 1.86 1.093478512e+04 1.093478512e+04 1.88 9.425746126e+03 9.425746126e+03 1.90 8.141063521e+03 8.141063521e+03 1.92 7.045000276e+03 7.045000276e+03 1.94 6.107887535e+03 6.107887535e+03 1.96 5.305006746e+03 5.305006746e+03 1.98 4.615770707e+03 4.615770707e+03 2.00 4.022949862e+03 4.022949862e+03 2.02 3.512091320e+03 3.512091320e+03 2.04 3.071051436e+03 3.071051436e+03 2.06 2.689600702e+03 2.689600702e+03 2.08 2.359100702e+03 2.359100702e+03 2.10 2.072272294e+03 2.072272294e+03 2.12 1.822930913e+03 1.822930913e+03 2.14 1.605828321e+03 1.605828321e+03 2.16 1.416497359e+03 1.416497359e+03 2.18 1.251128673e+03 1.251128673e+03 2.20 1.106465570e+03 1.106465570e+03 2.22 9.797254766e+02 9.797254766e+02 2.24 8.685397698e+02 8.685397698e+02 2.26 7.708636701e+02 7.708636701e+02 2.28 6.849388776e+02 6.849388776e+02 2.30 6.092509254e+02 6.092509254e+02 2.32 5.424936011e+02 5.424936011e+02 2.34 4.835390304e+02 4.835390304e+02 2.36 4.314074936e+02 4.314074936e+02 2.38 3.852493733e+02 3.852493733e+02 2.40 3.443396647e+02 3.443396647e+02 2.42 3.080393659e+02 3.080393659e+02 2.44 2.757926469e+02 2.757926469e+02 2.46 2.471158049e+02 2.471158049e+02 2.48 2.215864705e+02 2.215864705e+02 2.50 1.988352893e+02 1.988352893e+02 2.52 1.785395112e+02 1.785395112e+02 2.54 1.604163284e+02 1.604163284e+02 2.56 1.442175545e+02 1.442175545e+02 2.58 1.297238872e+02 1.297238872e+02 2.60 1.167443927e+02 1.167443927e+02 2.62 1.051113830e+02 1.051113830e+02 2.64 9.467621321e+01 9.467621321e+01 2.66 8.530748237e+01 8.530748237e+01 2.68 7.688961797e+01 7.688961797e+01 2.70 6.932021975e+01 6.932021975e+01 2.72 6.250854012e+01 6.250854012e+01 2.74 5.637422913e+01 5.637422913e+01 2.76 5.084640587e+01 5.084640587e+01 2.78 4.586140858e+01 4.586140858e+01 2.80 4.136257905e+01 4.136257905e+01 2.82 3.730012358e+01 3.730012358e+01 2.84 3.362976560e+01 3.362976560e+01 2.86 3.030994595e+01 3.030994595e+01 2.88 2.730644810e+01 2.730644810e+01 2.90 2.458870697e+01 2.458870697e+01 2.92 2.212838596e+01 2.212838596e+01 2.94 1.990013762e+01 1.990013762e+01 2.96 1.788130297e+01 1.788130297e+01 2.98 1.605149327e+01 1.605149327e+01 3.00 1.439244654e+01 1.439244654e+01 3.02 1.288785362e+01 1.288785362e+01 3.04 1.152300898e+01 1.152300898e+01 3.06 1.028467820e+01 1.028467820e+01 3.08 9.160964965e+00 9.160964965e+00 3.10 8.141193857e+00 8.141193857e+00 3.12 7.215700758e+00 7.215700758e+00 3.14 6.375733106e+00 6.375733106e+00 3.16 5.613492732e+00 5.613492732e+00 3.18 4.921879850e+00 4.921879850e+00 3.20 4.294473525e+00 4.294473525e+00 3.22 3.725464308e+00 3.725464308e+00 3.24 3.209591659e+00 3.209591659e+00 3.26 2.741161631e+00 2.741161631e+00 3.28 2.316720011e+00 2.316720011e+00 3.30 1.932571875e+00 1.932571875e+00 3.32 1.585129337e+00 1.585129337e+00 3.34 1.271125846e+00 1.271125846e+00 3.36 9.875933418e-01 9.875933418e-01 3.38 7.318583525e-01 7.318583525e-01 3.40 5.014310812e-01 5.014310812e-01 3.42 2.940703083e-01 2.940703083e-01 3.44 1.077331037e-01 1.077331037e-01 3.46 -5.953720556e-02 -5.953720556e-02 3.48 -2.094767090e-01 -2.094767090e-01 3.50 -3.435577682e-01 -3.435577682e-01 3.52 -4.630887652e-01 -4.630887652e-01 3.54 -5.693746886e-01 -5.693746886e-01 3.56 -6.636062398e-01 -6.636062398e-01 3.58 -7.468697915e-01 -7.468697915e-01 3.60 -8.201563997e-01 -8.201563997e-01 3.62 -8.843699762e-01 -8.843699762e-01 3.64 -9.403347171e-01 -9.403347171e-01 3.66 -9.888018718e-01 -9.888018718e-01 3.68 -1.030521985e+00 -1.030521985e+00 3.70 -1.066057267e+00 -1.066057267e+00 3.72 -1.095956333e+00 -1.095956333e+00 3.74 -1.120737629e+00 -1.120737629e+00 3.76 -1.140872634e+00 -1.140872634e+00 3.78 -1.156789968e+00 -1.156789968e+00 3.80 -1.168879192e+00 -1.168879192e+00 3.82 -1.177492221e+00 -1.177492221e+00 3.84 -1.183007801e+00 -1.183007801e+00 3.86 -1.185655505e+00 -1.185655505e+00 3.88 -1.185881335e+00 -1.185881335e+00 3.90 -1.183764237e+00 -1.183764237e+00 3.92 -1.179475472e+00 -1.179475472e+00 3.94 -1.173221222e+00 -1.173221222e+00 3.96 -1.165189405e+00 -1.165189405e+00 3.98 -1.155551544e+00 -1.155551544e+00 4.00 -1.144464472e+00 -1.144464472e+00 4.02 -1.132071863e+00 -1.132071863e+00 4.04 -1.118505605e+00 -1.118505605e+00 4.06 -1.103885118e+00 -1.103885118e+00 4.08 -1.088324397e+00 -1.088324397e+00 4.10 -1.071926924e+00 -1.071926924e+00 4.12 -1.054788422e+00 -1.054788422e+00 4.14 -1.036997736e+00 -1.036997736e+00 4.16 -1.018637491e+00 -1.018637491e+00 4.18 -9.997846583e-01 -9.997846583e-01 4.20 -9.805110529e-01 -9.805110529e-01 4.22 -9.609633236e-01 -9.609633236e-01 4.24 -9.411321118e-01 -9.411321118e-01 4.26 -9.210490408e-01 -9.210490408e-01 4.28 -9.007724183e-01 -9.007724183e-01 4.30 -8.803564784e-01 -8.803564784e-01 4.32 -8.598583967e-01 -8.598583967e-01 4.34 -8.393669163e-01 -8.393669163e-01 4.36 -8.188657542e-01 -8.188657542e-01 4.38 -7.983968235e-01 -7.983968235e-01 4.40 -7.779987508e-01 -7.779987508e-01 4.42 -7.577070162e-01 -7.577070162e-01 4.44 -7.375540999e-01 -7.375540999e-01 4.46 -7.175734195e-01 -7.175734195e-01 4.48 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