# 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 = Br2IdK # 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 6.201691002e+06 6.201691002e+06 1.42 4.852815355e+06 4.852815355e+06 1.44 3.810253567e+06 3.810253567e+06 1.46 3.001568044e+06 3.001568044e+06 1.48 2.372116301e+06 2.372116301e+06 1.50 1.880520751e+06 1.880520751e+06 1.52 1.495329762e+06 1.495329762e+06 1.54 1.192548925e+06 1.192548925e+06 1.56 9.538078843e+05 9.538078843e+05 1.58 7.649927068e+05 7.649927068e+05 1.60 6.152233090e+05 6.152233090e+05 1.62 4.960848244e+05 4.960848244e+05 1.64 4.010481054e+05 4.010481054e+05 1.66 3.250311297e+05 3.250311297e+05 1.68 2.640663391e+05 2.640663391e+05 1.70 2.150469934e+05 2.150469934e+05 1.72 1.755332859e+05 1.755332859e+05 1.74 1.436036643e+05 1.436036643e+05 1.76 1.177407104e+05 1.177407104e+05 1.78 9.674283756e+04 9.674283756e+04 1.80 7.965611671e+04 7.965611671e+04 1.82 6.572111922e+04 6.572111922e+04 1.84 5.433182266e+04 5.433182266e+04 1.86 4.500347025e+04 4.500347025e+04 1.88 3.734734832e+04 3.734734832e+04 1.90 3.105104106e+04 3.105104106e+04 1.92 2.586283359e+04 2.586283359e+04 1.94 2.157948646e+04 2.157948646e+04 1.96 1.803655089e+04 1.803655089e+04 1.98 1.510067134e+04 1.510067134e+04 2.00 1.266347950e+04 1.266347950e+04 2.02 1.063677264e+04 1.063677264e+04 2.04 8.948512778e+03 8.948512778e+03 2.06 7.539822013e+03 7.539822013e+03 2.08 6.362487207e+03 6.362487207e+03 2.10 5.376941843e+03 5.376941843e+03 2.12 4.550658402e+03 4.550658402e+03 2.14 3.856844736e+03 3.856844736e+03 2.16 3.273395320e+03 3.273395320e+03 2.18 2.782051014e+03 2.782051014e+03 2.20 2.367668032e+03 2.367668032e+03 2.22 2.017702672e+03 2.017702672e+03 2.24 1.721735825e+03 1.721735825e+03 2.26 1.471099379e+03 1.471099379e+03 2.28 1.258570654e+03 1.258570654e+03 2.30 1.078124343e+03 1.078124343e+03 2.32 9.247223508e+02 9.247223508e+02 2.34 7.941474419e+02 7.941474419e+02 2.36 6.828675965e+02 6.828675965e+02 2.38 5.879160461e+02 5.879160461e+02 2.40 5.067989003e+02 5.067989003e+02 2.42 4.374189135e+02 4.374189135e+02 2.44 3.780080895e+02 3.780080895e+02 2.46 3.270754117e+02 3.270754117e+02 2.48 2.833612823e+02 2.833612823e+02 2.50 2.458010117e+02 2.458010117e+02 2.52 2.134915418e+02 2.134915418e+02 2.54 1.856670757e+02 1.856670757e+02 2.56 1.616782469e+02 1.616782469e+02 2.58 1.409732556e+02 1.409732556e+02 2.60 1.230824793e+02 1.230824793e+02 2.62 1.076088611e+02 1.076088611e+02 2.64 9.420960713e+01 9.420960713e+01 2.66 8.259280847e+01 8.259280847e+01 2.68 7.250935188e+01 7.250935188e+01 2.70 6.374758588e+01 6.374758588e+01 2.72 5.612561563e+01 5.612561563e+01 2.74 4.948760149e+01 4.948760149e+01 2.76 4.370035212e+01 4.370035212e+01 2.78 3.864897928e+01 3.864897928e+01 2.80 3.423418496e+01 3.423418496e+01 2.82 3.037105679e+01 3.037105679e+01 2.84 2.698589746e+01 2.698589746e+01 2.86 2.401655229e+01 2.401655229e+01 2.88 2.140863630e+01 2.140863630e+01 2.90 1.911515020e+01 1.911515020e+01 2.92 1.709548365e+01 1.709548365e+01 2.94 1.531450024e+01 1.531450024e+01 2.96 1.374176911e+01 1.374176911e+01 2.98 1.235143069e+01 1.235143069e+01 3.00 1.112012257e+01 1.112012257e+01 3.02 1.002783800e+01 1.002783800e+01 3.04 9.057283462e+00 9.057283462e+00 3.06 8.193395243e+00 8.193395243e+00 3.08 7.423080136e+00 7.423080136e+00 3.10 6.735000604e+00 6.735000604e+00 3.12 6.119214884e+00 6.119214884e+00 3.14 5.567049340e+00 5.567049340e+00 3.16 5.070944207e+00 5.070944207e+00 3.18 4.624247881e+00 4.624247881e+00 3.20 4.221173189e+00 4.221173189e+00 3.22 3.856725483e+00 3.856725483e+00 3.24 3.526485653e+00 3.526485653e+00 3.26 3.226588991e+00 3.226588991e+00 3.28 2.953654323e+00 2.953654323e+00 3.30 2.704722130e+00 2.704722130e+00 3.32 2.477200431e+00 2.477200431e+00 3.34 2.268817407e+00 2.268817407e+00 3.36 2.077579919e+00 2.077579919e+00 3.38 1.901741206e+00 1.901741206e+00 3.40 1.739756287e+00 1.739756287e+00 3.42 1.590269319e+00 1.590269319e+00 3.44 1.452021321e+00 1.452021321e+00 3.46 1.323917709e+00 1.323917709e+00 3.48 1.205146534e+00 1.205146534e+00 3.50 1.094859770e+00 1.094859770e+00 3.52 9.923010189e-01 9.923010189e-01 3.54 8.968212430e-01 8.968212430e-01 3.56 8.079023374e-01 8.079023374e-01 3.58 7.248600529e-01 7.248600529e-01 3.60 6.472041106e-01 6.472041106e-01 3.62 5.744908012e-01 5.744908012e-01 3.64 5.063177642e-01 5.063177642e-01 3.66 4.423195753e-01 4.423195753e-01 3.68 3.821640087e-01 3.821640087e-01 3.70 3.255822786e-01 3.255822786e-01 3.72 2.719243518e-01 2.719243518e-01 3.74 2.212309065e-01 2.212309065e-01 3.76 1.734241881e-01 1.734241881e-01 3.78 1.282774597e-01 1.282774597e-01 3.80 8.558710698e-02 8.558710698e-02 3.82 4.517062255e-02 4.517062255e-02 3.84 6.864745297e-03 6.864745297e-03 3.86 -2.947626484e-02 -2.947626484e-02 3.88 -6.398222884e-02 -6.398222884e-02 3.90 -9.676675656e-02 -9.676675656e-02 3.92 -1.279342856e-01 -1.279342856e-01 3.94 -1.575754639e-01 -1.575754639e-01 3.96 -1.857703827e-01 -1.857703827e-01 3.98 -2.125897629e-01 -2.125897629e-01 4.00 -2.380960130e-01 -2.380960130e-01 4.02 -2.623442121e-01 -2.623442121e-01 4.04 -2.853830228e-01 -2.853830228e-01 4.06 -3.072555339e-01 -3.072555339e-01 4.08 -3.280000362e-01 -3.280000362e-01 4.10 -3.476507326e-01 -3.476507326e-01 4.12 -3.662383842e-01 -3.662383842e-01 4.14 -3.837908850e-01 -3.837908850e-01 4.16 -4.003304312e-01 -4.003304312e-01 4.18 -4.158846213e-01 -4.158846213e-01 4.20 -4.304756352e-01 -4.304756352e-01 4.22 -4.442836957e-01 -4.442836957e-01 4.24 -4.571849598e-01 -4.571849598e-01 4.26 -4.691451345e-01 -4.691451345e-01 4.28 -4.801905657e-01 -4.801905657e-01 4.30 -4.903464469e-01 -4.903464469e-01 4.32 -4.996438297e-01 -4.996438297e-01 4.34 -5.081483332e-01 -5.081483332e-01 4.36 -5.158233903e-01 -5.158233903e-01 4.38 -5.226936126e-01 -5.226936126e-01 4.40 -5.287832074e-01 -5.287832074e-01 4.42 -5.341160992e-01 -5.341160992e-01 4.44 -5.387160330e-01 -5.387160330e-01 4.46 -5.426066556e-01 -5.426066556e-01 4.48 -5.458115770e-01 -5.458115770e-01 4.50 -5.484411209e-01 -5.484411209e-01 4.52 -5.504440934e-01 -5.504440934e-01 4.54 -5.518105951e-01 -5.518105951e-01 4.56 -5.525681959e-01 -5.525681959e-01 4.58 -5.527439685e-01 -5.527439685e-01 4.60 -5.523645420e-01 -5.523645420e-01 4.62 -5.514561435e-01 -5.514561435e-01 4.64 -5.500446288e-01 -5.500446288e-01 4.66 -5.481468954e-01 -5.481468954e-01 4.68 -5.457920639e-01 -5.457920639e-01 4.70 -5.430114261e-01 -5.430114261e-01 4.72 -5.398292608e-01 -5.398292608e-01 4.74 -5.362694894e-01 -5.362694894e-01 4.76 -5.323552759e-01 -5.323552759e-01 4.78 -5.281067043e-01 -5.281067043e-01 4.80 -5.235492450e-01 -5.235492450e-01 4.82 -5.187061084e-01 -5.187061084e-01 4.84 -5.135981595e-01 -5.135981595e-01 4.86 -5.082470629e-01 -5.082470629e-01 4.88 -5.026730468e-01 -5.026730468e-01 4.90 -4.968956128e-01 -4.968956128e-01 4.92 -4.909334817e-01 -4.909334817e-01 4.94 -4.848045415e-01 -4.848045415e-01 4.96 -4.785257339e-01 -4.785257339e-01 4.98 -4.721129284e-01 -4.721129284e-01 5.00 -4.655815681e-01 -4.655815681e-01 5.02 -4.589457776e-01 -4.589457776e-01 5.04 -4.522186660e-01 -4.522186660e-01 5.06 -4.454123122e-01 -4.454123122e-01 5.08 -4.385377587e-01 -4.385377587e-01 5.10 -4.316050143e-01 -4.316050143e-01 5.12 -4.246230663e-01 -4.246230663e-01 5.14 -4.175999023e-01 -4.175999023e-01 5.16 -4.105425400e-01 -4.105425400e-01 5.18 -4.034570672e-01 -4.034570672e-01 5.20 -3.963486895e-01 -3.963486895e-01 5.22 -3.892217854e-01 -3.892217854e-01 5.24 -3.820799693e-01 -3.820799693e-01 5.26 -3.749261601e-01 -3.749261601e-01 5.28 -3.677626555e-01 -3.677626555e-01 5.30 -3.606012838e-01 -3.606012838e-01 5.32 -3.534390054e-01 -3.534390054e-01 5.34 -3.462684701e-01 -3.462684701e-01 5.36 -3.390906178e-01 -3.390906178e-01 5.38 -3.319061458e-01 -3.319061458e-01 5.40 -3.247155958e-01 -3.247155958e-01 5.42 -3.175194382e-01 -3.175194382e-01 5.44 -3.103181526e-01 -3.103181526e-01 5.46 -3.031123039e-01 -3.031123039e-01 5.48 -2.959026132e-01 -2.959026132e-01 5.50 -2.886900226e-01 -2.886900226e-01 5.52 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