# 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 = BrCl2Cs # 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 9.894332887e+04 9.894332887e+04 1.42 8.346905222e+04 8.346905222e+04 1.44 7.057817535e+04 7.057817535e+04 1.46 5.981280917e+04 5.981280917e+04 1.48 5.080020468e+04 5.080020468e+04 1.50 4.323732379e+04 4.323732379e+04 1.52 3.687627138e+04 3.687627138e+04 1.54 3.151413416e+04 3.151413416e+04 1.56 2.698417589e+04 2.698417589e+04 1.58 2.314876865e+04 2.314876865e+04 1.60 1.989508933e+04 1.989508933e+04 1.62 1.712939539e+04 1.712939539e+04 1.64 1.477366633e+04 1.477366633e+04 1.66 1.276350841e+04 1.276350841e+04 1.68 1.104503265e+04 1.104503265e+04 1.70 9.573197461e+03 9.573197461e+03 1.72 8.310408448e+03 8.310408448e+03 1.74 7.225191112e+03 7.225191112e+03 1.76 6.291011671e+03 6.291011671e+03 1.78 5.485501714e+03 5.485501714e+03 1.80 4.789797150e+03 4.789797150e+03 1.82 4.188056329e+03 4.188056329e+03 1.84 3.666790819e+03 3.666790819e+03 1.86 3.214540693e+03 3.214540693e+03 1.88 2.821608496e+03 2.821608496e+03 1.90 2.479763366e+03 2.479763366e+03 1.92 2.181967701e+03 2.181967701e+03 1.94 1.922190297e+03 1.922190297e+03 1.96 1.695277683e+03 1.695277683e+03 1.98 1.496819874e+03 1.496819874e+03 2.00 1.323027194e+03 1.323027194e+03 2.02 1.170650163e+03 1.170650163e+03 2.04 1.036890138e+03 1.036890138e+03 2.06 9.193208486e+02 9.193208486e+02 2.08 8.158844165e+02 8.158844165e+02 2.10 7.247834039e+02 7.247834039e+02 2.12 6.444256335e+02 6.444256335e+02 2.14 5.734941463e+02 5.734941463e+02 2.16 5.108206764e+02 5.108206764e+02 2.18 4.553859985e+02 4.553859985e+02 2.20 4.063041684e+02 4.063041684e+02 2.22 3.628026067e+02 3.628026067e+02 2.24 3.242085839e+02 3.242085839e+02 2.26 2.899345916e+02 2.899345916e+02 2.28 2.594550829e+02 2.594550829e+02 2.30 2.323341718e+02 2.323341718e+02 2.32 2.081821260e+02 2.081821260e+02 2.34 1.866526081e+02 1.866526081e+02 2.36 1.674420411e+02 1.674420411e+02 2.38 1.502892584e+02 1.502892584e+02 2.40 1.349604189e+02 1.349604189e+02 2.42 1.212501482e+02 1.212501482e+02 2.44 1.089771684e+02 1.089771684e+02 2.46 9.798234716e+01 9.798234716e+01 2.48 8.812148290e+01 8.812148290e+01 2.50 7.927410773e+01 7.927410773e+01 2.52 7.133097370e+01 7.133097370e+01 2.54 6.419468085e+01 6.419468085e+01 2.56 5.777507013e+01 5.777507013e+01 2.58 5.200076918e+01 5.200076918e+01 2.60 4.680402238e+01 4.680402238e+01 2.62 4.212446057e+01 4.212446057e+01 2.64 3.790842681e+01 3.790842681e+01 2.66 3.410817757e+01 3.410817757e+01 2.68 3.068072422e+01 3.068072422e+01 2.70 2.758858621e+01 2.758858621e+01 2.72 2.479813662e+01 2.479813662e+01 2.74 2.227540264e+01 2.227540264e+01 2.76 1.999527689e+01 1.999527689e+01 2.78 1.793604368e+01 1.793604368e+01 2.80 1.607571359e+01 1.607571359e+01 2.82 1.439314238e+01 1.439314238e+01 2.84 1.287154315e+01 1.287154315e+01 2.86 1.149556141e+01 1.149556141e+01 2.88 1.025112536e+01 1.025112536e+01 2.90 9.125369471e+00 9.125369471e+00 2.92 8.106631618e+00 8.106631618e+00 2.94 7.184491952e+00 7.184491952e+00 2.96 6.349424793e+00 6.349424793e+00 2.98 5.592915491e+00 5.592915491e+00 3.00 4.907323626e+00 4.907323626e+00 3.02 4.285851282e+00 4.285851282e+00 3.04 3.722338193e+00 3.722338193e+00 3.06 3.211313339e+00 3.211313339e+00 3.08 2.747747425e+00 2.747747425e+00 3.10 2.327194130e+00 2.327194130e+00 3.12 1.944788593e+00 1.944788593e+00 3.14 1.597013097e+00 1.597013097e+00 3.16 1.281789082e+00 1.281789082e+00 3.18 9.961918297e-01 9.961918297e-01 3.20 7.375847141e-01 7.375847141e-01 3.22 5.035919596e-01 5.035919596e-01 3.24 2.920676251e-01 2.920676251e-01 3.26 1.010678212e-01 1.010678212e-01 3.28 -7.116750618e-02 -7.116750618e-02 3.30 -2.265807727e-01 -2.265807727e-01 3.32 -3.663031385e-01 -3.663031385e-01 3.34 -4.916188747e-01 -4.916188747e-01 3.36 -6.037942630e-01 -6.037942630e-01 3.38 -7.039927007e-01 -7.039927007e-01 3.40 -7.932951635e-01 -7.932951635e-01 3.42 -8.726973374e-01 -8.726973374e-01 3.44 -9.431200467e-01 -9.431200467e-01 3.46 -1.005414686e+00 -1.005414686e+00 3.48 -1.060367490e+00 -1.060367490e+00 3.50 -1.108702998e+00 -1.108702998e+00 3.52 -1.151584515e+00 -1.151584515e+00 3.54 -1.189311656e+00 -1.189311656e+00 3.56 -1.222074337e+00 -1.222074337e+00 3.58 -1.250412987e+00 -1.250412987e+00 3.60 -1.274913052e+00 -1.274913052e+00 3.62 -1.295890027e+00 -1.295890027e+00 3.64 -1.313724064e+00 -1.313724064e+00 3.66 -1.328754721e+00 -1.328754721e+00 3.68 -1.341279129e+00 -1.341279129e+00 3.70 -1.351555758e+00 -1.351555758e+00 3.72 -1.360054660e+00 -1.360054660e+00 3.74 -1.366766537e+00 -1.366766537e+00 3.76 -1.371764242e+00 -1.371764242e+00 3.78 -1.375340231e+00 -1.375340231e+00 3.80 -1.377512657e+00 -1.377512657e+00 3.82 -1.378318786e+00 -1.378318786e+00 3.84 -1.377882518e+00 -1.377882518e+00 3.86 -1.376255802e+00 -1.376255802e+00 3.88 -1.373509046e+00 -1.373509046e+00 3.90 -1.369708241e+00 -1.369708241e+00 3.92 -1.364912368e+00 -1.364912368e+00 3.94 -1.359174906e+00 -1.359174906e+00 3.96 -1.352545067e+00 -1.352545067e+00 3.98 -1.345068788e+00 -1.345068788e+00 4.00 -1.336787603e+00 -1.336787603e+00 4.02 -1.327738953e+00 -1.327738953e+00 4.04 -1.318431098e+00 -1.318431098e+00 4.06 -1.308401713e+00 -1.308401713e+00 4.08 -1.297629448e+00 -1.297629448e+00 4.10 -1.286168971e+00 -1.286168971e+00 4.12 -1.274070969e+00 -1.274070969e+00 4.14 -1.261382453e+00 -1.261382453e+00 4.16 -1.248147031e+00 -1.248147031e+00 4.18 -1.234405162e+00 -1.234405162e+00 4.20 -1.220194376e+00 -1.220194376e+00 4.22 -1.205629059e+00 -1.205629059e+00 4.24 -1.190669444e+00 -1.190669444e+00 4.26 -1.175318481e+00 -1.175318481e+00 4.28 -1.159607461e+00 -1.159607461e+00 4.30 -1.143565222e+00 -1.143565222e+00 4.32 -1.127218390e+00 -1.127218390e+00 4.34 -1.110591625e+00 -1.110591625e+00 4.36 -1.093707864e+00 -1.093707864e+00 4.38 -1.076588549e+00 -1.076588549e+00 4.40 -1.059253864e+00 -1.059253864e+00 4.42 -1.041722953e+00 -1.041722953e+00 4.44 -1.024014130e+00 -1.024014130e+00 4.46 -1.006145088e+00 -1.006145088e+00 4.48 -9.881330810e-01 -9.881330810e-01 4.50 -9.699951006e-01 -9.699951006e-01 4.52 -9.517480319e-01 -9.517480319e-01 4.54 -9.334087890e-01 -9.334087890e-01 4.56 -9.149944304e-01 -9.149944304e-01 4.58 -8.965222505e-01 -8.965222505e-01 4.60 -8.780098466e-01 -8.780098466e-01 4.62 -8.594750150e-01 -8.594750150e-01 4.64 -8.409348408e-01 -8.409348408e-01 4.66 -8.224090195e-01 -8.224090195e-01 4.68 -8.039128660e-01 -8.039128660e-01 4.70 -7.854703152e-01 -7.854703152e-01 4.72 -7.671006718e-01 -7.671006718e-01 4.74 -7.488233116e-01 -7.488233116e-01 4.76 -7.306571748e-01 -7.306571748e-01 4.78 -7.126212109e-01 -7.126212109e-01 4.80 -6.947348945e-01 -6.947348945e-01 4.82 -6.770165023e-01 -6.770165023e-01 4.84 -6.594836496e-01 -6.594836496e-01 4.86 -6.421531285e-01 -6.421531285e-01 4.88 -6.250568824e-01 -6.250568824e-01 4.90 -6.082032298e-01 -6.082032298e-01 4.92 -5.915916512e-01 -5.915916512e-01 4.94 -5.752346497e-01 -5.752346497e-01 4.96 -5.591431919e-01 -5.591431919e-01 4.98 -5.433266317e-01 -5.433266317e-01 5.00 -5.277926554e-01 -5.277926554e-01 5.02 -5.125472533e-01 -5.125472533e-01 5.04 -4.975947163e-01 -4.975947163e-01 5.06 -4.829376578e-01 -4.829376578e-01 5.08 -4.685770626e-01 -4.685770626e-01 5.10 -4.545123593e-01 -4.545123593e-01 5.12 -4.407415157e-01 -4.407415157e-01 5.14 -4.272611562e-01 -4.272611562e-01 5.16 -4.140666957e-01 -4.140666957e-01 5.18 -4.011524908e-01 -4.011524908e-01 5.20 -3.885120022e-01 -3.885120022e-01 5.22 -3.761379656e-01 -3.761379656e-01 5.24 -3.640225686e-01 -3.640225686e-01 5.26 -3.521576286e-01 -3.521576286e-01 5.28 -3.405347691e-01 -3.405347691e-01 5.30 -3.291455910e-01 -3.291455910e-01 5.32 -3.179818347e-01 -3.179818347e-01 5.34 -3.070355324e-01 -3.070355324e-01 5.36 -2.962991452e-01 -2.962991452e-01 5.38 -2.857656860e-01 -2.857656860e-01 5.40 -2.754334686e-01 -2.754334686e-01 5.42 -2.653165386e-01 -2.653165386e-01 5.44 -2.553815734e-01 -2.553815734e-01 5.46 -2.456251363e-01 -2.456251363e-01 5.48 -2.360446367e-01 -2.360446367e-01 5.50 -2.266383287e-01 -2.266383287e-01 5.52 -2.174053041e-01 -2.174053041e-01 5.54 -2.083454691e-01 -2.083454691e-01 5.56 -1.994595042e-01 -1.994595042e-01 5.58 -1.907488093e-01 -1.907488093e-01 5.60 -1.822154370e-01 -1.822154370e-01 5.62 -1.738620147e-01 -1.738620147e-01 5.64 -1.656916586e-01 -1.656916586e-01 5.66 -1.577078803e-01 -1.577078803e-01 5.68 -1.499144904e-01 -1.499144904e-01 5.70 -1.424258741e-01 -1.424258741e-01 5.72 -1.351996569e-01 -1.351996569e-01 5.74 -1.281474548e-01 -1.281474548e-01 5.76 -1.212770655e-01 -1.212770655e-01 5.78 -1.145956908e-01 -1.145956908e-01 5.80 -1.081098818e-01 -1.081098818e-01 5.82 -1.018254909e-01 -1.018254909e-01 5.84 -9.574763194e-02 -9.574763194e-02 5.86 -8.988064865e-02 -8.988064865e-02 5.88 -8.422809042e-02 -8.422809042e-02 5.90 -7.879269702e-02 -7.879269702e-02 5.92 -7.357639115e-02 -7.357639115e-02 5.94 -6.858027917e-02 -6.858027917e-02 5.96 -6.380465939e-02 -6.380465939e-02 5.98 -5.926638451e-02 -5.926638451e-02 6.00 -5.499335713e-02 -5.499335713e-02