# 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 = Br2IdLi # 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 3.762934205e+05 3.762934205e+05 1.32 2.914380518e+05 2.914380518e+05 1.34 2.266341499e+05 2.266341499e+05 1.36 1.769336158e+05 1.769336158e+05 1.38 1.386597583e+05 1.386597583e+05 1.40 1.090680828e+05 1.090680828e+05 1.42 8.610065777e+04 8.610065777e+04 1.44 6.820776252e+04 6.820776252e+04 1.46 5.421763107e+04 5.421763107e+04 1.48 4.324037921e+04 4.324037921e+04 1.50 3.459754983e+04 3.459754983e+04 1.52 2.777008824e+04 2.777008824e+04 1.54 2.235924668e+04 2.235924668e+04 1.56 1.805755038e+04 1.805755038e+04 1.58 1.462718078e+04 1.462718078e+04 1.60 1.188349668e+04 1.188349668e+04 1.62 9.682665876e+03 9.682665876e+03 1.64 7.912258955e+03 7.912258955e+03 1.66 6.484170087e+03 6.484170087e+03 1.68 5.329074625e+03 5.329074625e+03 1.70 4.392297780e+03 4.392297780e+03 1.72 3.630628633e+03 3.630628633e+03 1.74 3.009735870e+03 3.009735870e+03 1.76 2.502352731e+03 2.502352731e+03 1.78 2.086702142e+03 2.086702142e+03 1.80 1.745365809e+03 1.745365809e+03 1.82 1.464356488e+03 1.464356488e+03 1.84 1.232477860e+03 1.232477860e+03 1.86 1.040679913e+03 1.040679913e+03 1.88 8.816593899e+02 8.816593899e+02 1.90 7.494988694e+02 7.494988694e+02 1.92 6.393992672e+02 6.393992672e+02 1.94 5.474567837e+02 5.474567837e+02 1.96 4.704890446e+02 4.704890446e+02 1.98 4.058874944e+02 4.058874944e+02 2.00 3.515348204e+02 3.515348204e+02 2.02 3.056884653e+02 3.056884653e+02 2.04 2.669149934e+02 2.669149934e+02 2.06 2.340322464e+02 2.340322464e+02 2.08 2.060675707e+02 2.060675707e+02 2.10 1.822155948e+02 1.822155948e+02 2.12 1.618115443e+02 1.618115443e+02 2.14 1.443021523e+02 1.443021523e+02 2.16 1.292266404e+02 1.292266404e+02 2.18 1.162040139e+02 1.162040139e+02 2.20 1.049141139e+02 1.049141139e+02 2.22 9.509512565e+01 9.509512565e+01 2.24 8.652418255e+01 8.652418255e+01 2.26 7.901441161e+01 7.901441161e+01 2.28 7.240918762e+01 7.240918762e+01 2.30 6.657676261e+01 6.657676261e+01 2.32 6.140617131e+01 6.140617131e+01 2.34 5.680394015e+01 5.680394015e+01 2.36 5.269087924e+01 5.269087924e+01 2.38 4.899746945e+01 4.899746945e+01 2.40 4.567015626e+01 4.567015626e+01 2.42 4.266104065e+01 4.266104065e+01 2.44 3.992862974e+01 3.992862974e+01 2.46 3.743808595e+01 3.743808595e+01 2.48 3.515981106e+01 3.515981106e+01 2.50 3.306770327e+01 3.306770327e+01 2.52 3.114173328e+01 3.114173328e+01 2.54 2.936316860e+01 2.936316860e+01 2.56 2.771594869e+01 2.771594869e+01 2.58 2.618625635e+01 2.618625635e+01 2.60 2.476196272e+01 2.476196272e+01 2.62 2.343287040e+01 2.343287040e+01 2.64 2.219015140e+01 2.219015140e+01 2.66 2.102608982e+01 2.102608982e+01 2.68 1.993322315e+01 1.993322315e+01 2.70 1.890633272e+01 1.890633272e+01 2.72 1.794006553e+01 1.794006553e+01 2.74 1.702968634e+01 1.702968634e+01 2.76 1.617100217e+01 1.617100217e+01 2.78 1.536023607e+01 1.536023607e+01 2.80 1.459400845e+01 1.459400845e+01 2.82 1.386926098e+01 1.386926098e+01 2.84 1.318261845e+01 1.318261845e+01 2.86 1.253239216e+01 1.253239216e+01 2.88 1.191622955e+01 1.191622955e+01 2.90 1.133196402e+01 1.133196402e+01 2.92 1.077760656e+01 1.077760656e+01 2.94 1.025131952e+01 1.025131952e+01 2.96 9.751195525e+00 9.751195525e+00 2.98 9.275637509e+00 9.275637509e+00 3.00 8.823374187e+00 8.823374187e+00 3.02 8.393134995e+00 8.393134995e+00 3.04 7.983604351e+00 7.983604351e+00 3.06 7.593555912e+00 7.593555912e+00 3.08 7.221848805e+00 7.221848805e+00 3.10 6.867411854e+00 6.867411854e+00 3.12 6.529248583e+00 6.529248583e+00 3.14 6.206430416e+00 6.206430416e+00 3.16 5.898096827e+00 5.898096827e+00 3.18 5.603263181e+00 5.603263181e+00 3.20 5.321276055e+00 5.321276055e+00 3.22 5.051539612e+00 5.051539612e+00 3.24 4.793466511e+00 4.793466511e+00 3.26 4.546473944e+00 4.546473944e+00 3.28 4.310013973e+00 4.310013973e+00 3.30 4.083582566e+00 4.083582566e+00 3.32 3.866715656e+00 3.866715656e+00 3.34 3.658985162e+00 3.658985162e+00 3.36 3.459995066e+00 3.459995066e+00 3.38 3.269378646e+00 3.269378646e+00 3.40 3.086791538e+00 3.086791538e+00 3.42 2.911911829e+00 2.911911829e+00 3.44 2.744376567e+00 2.744376567e+00 3.46 2.583865212e+00 2.583865212e+00 3.48 2.430233809e+00 2.430233809e+00 3.50 2.283209533e+00 2.283209533e+00 3.52 2.142530745e+00 2.142530745e+00 3.54 2.007944573e+00 2.007944573e+00 3.56 1.879206569e+00 1.879206569e+00 3.58 1.756079823e+00 1.756079823e+00 3.60 1.638334331e+00 1.638334331e+00 3.62 1.525746718e+00 1.525746718e+00 3.64 1.418100162e+00 1.418100162e+00 3.66 1.315184460e+00 1.315184460e+00 3.68 1.216796210e+00 1.216796210e+00 3.70 1.122739050e+00 1.122739050e+00 3.72 1.032366877e+00 1.032366877e+00 3.74 9.459115851e-01 9.459115851e-01 3.76 8.633683067e-01 8.633683067e-01 3.78 7.845466786e-01 7.845466786e-01 3.80 7.092686973e-01 7.092686973e-01 3.82 6.373682054e-01 6.373682054e-01 3.84 5.686903466e-01 5.686903466e-01 3.86 5.030909955e-01 5.030909955e-01 3.88 4.404285765e-01 4.404285765e-01 3.90 3.805374254e-01 3.805374254e-01 3.92 3.233599971e-01 3.233599971e-01 3.94 2.687879694e-01 2.687879694e-01 3.96 2.167208152e-01 2.167208152e-01 3.98 1.670651588e-01 1.670651588e-01 4.00 1.197341607e-01 1.197341607e-01 4.02 7.464691726e-02 7.464691726e-02 4.04 3.172787795e-02 3.172787795e-02 4.06 -9.093713813e-03 -9.093713813e-03 4.08 -4.788435430e-02 -4.788435430e-02 4.10 -8.471018446e-02 -8.471018446e-02 4.12 -1.196287518e-01 -1.196287518e-01 4.14 -1.526940259e-01 -1.526940259e-01 4.16 -1.839587228e-01 -1.839587228e-01 4.18 -2.134769121e-01 -2.134769121e-01 4.20 -2.412990281e-01 -2.412990281e-01 4.22 -2.676331634e-01 -2.676331634e-01 4.24 -2.923829059e-01 -2.923829059e-01 4.26 -3.155409125e-01 -3.155409125e-01 4.28 -3.371599633e-01 -3.371599633e-01 4.30 -3.572911434e-01 -3.572911434e-01 4.32 -3.759840883e-01 -3.759840883e-01 4.34 -3.932864675e-01 -3.932864675e-01 4.36 -4.092461844e-01 -4.092461844e-01 4.38 -4.239099586e-01 -4.239099586e-01 4.40 -4.373234181e-01 -4.373234181e-01 4.42 -4.495315013e-01 -4.495315013e-01 4.44 -4.605785324e-01 -4.605785324e-01 4.46 -4.705082771e-01 -4.705082771e-01 4.48 -4.793639824e-01 -4.793639824e-01 4.50 -4.872751063e-01 -4.872751063e-01 4.52 -4.942090693e-01 -4.942090693e-01 4.54 -5.001752820e-01 -5.001752820e-01 4.56 -5.052239450e-01 -5.052239450e-01 4.58 -5.093913029e-01 -5.093913029e-01 4.60 -5.127206137e-01 -5.127206137e-01 4.62 -5.152541295e-01 -5.152541295e-01 4.64 -5.170331274e-01 -5.170331274e-01 4.66 -5.180979295e-01 -5.180979295e-01 4.68 -5.184879153e-01 -5.184879153e-01 4.70 -5.182415246e-01 -5.182415246e-01 4.72 -5.173962528e-01 -5.173962528e-01 4.74 -5.159886379e-01 -5.159886379e-01 4.76 -5.140568591e-01 -5.140568591e-01 4.78 -5.116550124e-01 -5.116550124e-01 4.80 -5.087902219e-01 -5.087902219e-01 4.82 -5.054955191e-01 -5.054955191e-01 4.84 -5.018027646e-01 -5.018027646e-01 4.86 -4.977426125e-01 -4.977426125e-01 4.88 -4.933444770e-01 -4.933444770e-01 4.90 -4.886364992e-01 -4.886364992e-01 4.92 -4.836455142e-01 -4.836455142e-01 4.94 -4.783970218e-01 -4.783970218e-01 4.96 -4.729151390e-01 -4.729151390e-01 4.98 -4.672225555e-01 -4.672225555e-01 5.00 -4.613407283e-01 -4.613407283e-01 5.02 -4.552895999e-01 -4.552895999e-01 5.04 -4.490877009e-01 -4.490877009e-01 5.06 -4.427521553e-01 -4.427521553e-01 5.08 -4.362986939e-01 -4.362986939e-01 5.10 -4.297416766e-01 -4.297416766e-01 5.12 -4.230941229e-01 -4.230941229e-01 5.14 -4.163677521e-01 -4.163677521e-01 5.16 -4.095730308e-01 -4.095730308e-01 5.18 -4.027192296e-01 -4.027192296e-01 5.20 -3.958144869e-01 -3.958144869e-01 5.22 -3.888658806e-01 -3.888658806e-01 5.24 -3.818795053e-01 -3.818795053e-01 5.26 -3.748605558e-01 -3.748605558e-01 5.28 -3.678134150e-01 -3.678134150e-01 5.30 -3.607417454e-01 -3.607417454e-01 5.32 -3.536485834e-01 -3.536485834e-01 5.34 -3.465364348e-01 -3.465364348e-01 5.36 -3.394073709e-01 -3.394073709e-01 5.38 -3.322631240e-01 -3.322631240e-01 5.40 -3.251051807e-01 -3.251051807e-01 5.42 -3.179348722e-01 -3.179348722e-01 5.44 -3.107534618e-01 -3.107534618e-01 5.46 -3.035622260e-01 -3.035622260e-01 5.48 -2.963625312e-01 -2.963625312e-01 5.50 -2.891559030e-01 -2.891559030e-01 5.52 -2.819440892e-01 -2.819440892e-01 5.54 -2.747293945e-01 -2.747293945e-01 5.56 -2.675138907e-01 -2.675138907e-01 5.58 -2.603002314e-01 -2.603002314e-01 5.60 -2.530915267e-01 -2.530915267e-01 5.62 -2.458912990e-01 -2.458912990e-01 5.64 -2.387034958e-01 -2.387034958e-01 5.66 -2.315324933e-01 -2.315324933e-01 5.68 -2.243830922e-01 -2.243830922e-01 5.70 -2.172605055e-01 -2.172605055e-01 5.72 -2.101703388e-01 -2.101703388e-01 5.74 -2.031185636e-01 -2.031185636e-01 5.76 -1.961114843e-01 -1.961114843e-01 5.78 -1.891556997e-01 -1.891556997e-01 5.80 -1.822580591e-01 -1.822580591e-01 5.82 -1.754256148e-01 -1.754256148e-01 5.84 -1.686655708e-01 -1.686655708e-01 5.86 -1.619852285e-01 -1.619852285e-01 5.88 -1.553919319e-01 -1.553919319e-01 5.90 -1.488930099e-01 -1.488930099e-01 5.92 -1.424957200e-01 -1.424957200e-01 5.94 -1.362071918e-01 -1.362071918e-01 5.96 -1.300852997e-01 -1.300852997e-01 5.98 -1.241031621e-01 -1.241031621e-01 6.00 -1.182389892e-01 -1.182389892e-01