# 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 = ClIdRb2 # 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 4.647729216e+06 4.647729216e+06 1.42 3.748780198e+06 3.748780198e+06 1.44 3.032658894e+06 3.032658894e+06 1.46 2.460394642e+06 2.460394642e+06 1.48 2.001696484e+06 2.001696484e+06 1.50 1.632938903e+06 1.632938903e+06 1.52 1.335633419e+06 1.335633419e+06 1.54 1.095263226e+06 1.095263226e+06 1.56 9.003957648e+05 9.003957648e+05 1.58 7.419979301e+05 7.419979301e+05 1.60 6.129117085e+05 6.129117085e+05 1.62 5.074485481e+05 5.074485481e+05 1.64 4.210740873e+05 4.210740873e+05 1.66 3.501643441e+05 3.501643441e+05 1.68 2.918151072e+05 2.918151072e+05 1.70 2.436924891e+05 2.436924891e+05 1.72 2.039162648e+05 2.039162648e+05 1.74 1.709679485e+05 1.709679485e+05 1.76 1.436179388e+05 1.436179388e+05 1.78 1.208683855e+05 1.208683855e+05 1.80 1.019075941e+05 1.019075941e+05 1.82 8.607364981e+04 8.607364981e+04 1.84 7.282559562e+04 7.282559562e+04 1.86 6.172046126e+04 6.172046126e+04 1.88 5.239468480e+04 5.239468480e+04 1.90 4.454933713e+04 4.454933713e+04 1.92 3.793786163e+04 3.793786163e+04 1.94 3.235674901e+04 3.235674901e+04 1.96 2.763762203e+04 2.763762203e+04 1.98 2.364089072e+04 2.364089072e+04 2.00 2.025066668e+04 2.025066668e+04 2.02 1.737047424e+04 1.737047424e+04 2.04 1.491985581e+04 1.491985581e+04 2.06 1.283166606e+04 1.283166606e+04 2.08 1.104974062e+04 1.104974062e+04 2.10 9.527023735e+03 9.527023735e+03 2.12 8.224025913e+03 8.224025913e+03 2.14 7.107536490e+03 7.107536490e+03 2.16 6.149610301e+03 6.149610301e+03 2.18 5.326679619e+03 5.326679619e+03 2.20 4.618822429e+03 4.618822429e+03 2.22 4.009202317e+03 4.009202317e+03 2.24 3.483566108e+03 3.483566108e+03 2.26 3.029817786e+03 3.029817786e+03 2.28 2.637667031e+03 2.637667031e+03 2.30 2.298372781e+03 2.298372781e+03 2.32 2.004490843e+03 2.004490843e+03 2.34 1.749671441e+03 1.749671441e+03 2.36 1.528497067e+03 1.528497067e+03 2.38 1.336327848e+03 1.336327848e+03 2.40 1.169193523e+03 1.169193523e+03 2.42 1.023700130e+03 1.023700130e+03 2.44 8.969191006e+02 8.969191006e+02 2.46 7.863419768e+02 7.863419768e+02 2.48 6.898117245e+02 6.898117245e+02 2.50 6.054709405e+02 6.054709405e+02 2.52 5.317181152e+02 5.317181152e+02 2.54 4.671712623e+02 4.671712623e+02 2.56 4.106366240e+02 4.106366240e+02 2.58 3.610817092e+02 3.610817092e+02 2.60 3.176123467e+02 3.176123467e+02 2.62 2.794588655e+02 2.794588655e+02 2.64 2.459454042e+02 2.459454042e+02 2.66 2.164866251e+02 2.164866251e+02 2.68 1.905755669e+02 1.905755669e+02 2.70 1.677707959e+02 1.677707959e+02 2.72 1.476884142e+02 1.476884142e+02 2.74 1.299943255e+02 1.299943255e+02 2.76 1.143964565e+02 1.143964565e+02 2.78 1.006398018e+02 1.006398018e+02 2.80 8.850152844e+01 8.850152844e+01 2.82 7.778675024e+01 7.778675024e+01 2.84 6.832480663e+01 6.832480663e+01 2.86 5.996594329e+01 5.996594329e+01 2.88 5.257982724e+01 5.257982724e+01 2.90 4.605149709e+01 4.605149709e+01 2.92 4.028163687e+01 4.028163687e+01 2.94 3.517939543e+01 3.517939543e+01 2.96 3.066687969e+01 3.066687969e+01 2.98 2.667637460e+01 2.667637460e+01 3.00 2.314637534e+01 2.314637534e+01 3.02 2.002390901e+01 2.002390901e+01 3.04 1.726223033e+01 1.726223033e+01 3.06 1.481996784e+01 1.481996784e+01 3.08 1.266060805e+01 1.266060805e+01 3.10 1.075197403e+01 1.075197403e+01 3.12 9.065643023e+00 9.065643023e+00 3.14 7.576524614e+00 7.576524614e+00 3.16 6.262386607e+00 6.262386607e+00 3.18 5.103488703e+00 5.103488703e+00 3.20 4.082442312e+00 4.082442312e+00 3.22 3.183956892e+00 3.183956892e+00 3.24 2.394372570e+00 2.394372570e+00 3.26 1.701577574e+00 1.701577574e+00 3.28 1.094834897e+00 1.094834897e+00 3.30 5.645936395e-01 5.645936395e-01 3.32 1.027680251e-01 1.027680251e-01 3.34 -2.986832146e-01 -2.986832146e-01 3.36 -6.464100476e-01 -6.464100476e-01 3.38 -9.463773098e-01 -9.463773098e-01 3.40 -1.203900648e+00 -1.203900648e+00 3.42 -1.423720581e+00 -1.423720581e+00 3.44 -1.610067585e+00 -1.610067585e+00 3.46 -1.766719284e+00 -1.766719284e+00 3.48 -1.897150678e+00 -1.897150678e+00 3.50 -2.004444703e+00 -2.004444703e+00 3.52 -2.091074839e+00 -2.091074839e+00 3.54 -2.159372005e+00 -2.159372005e+00 3.56 -2.211555158e+00 -2.211555158e+00 3.58 -2.249622406e+00 -2.249622406e+00 3.60 -2.275304957e+00 -2.275304957e+00 3.62 -2.290150204e+00 -2.290150204e+00 3.64 -2.295540817e+00 -2.295540817e+00 3.66 -2.292711762e+00 -2.292711762e+00 3.68 -2.282855981e+00 -2.282855981e+00 3.70 -2.266856144e+00 -2.266856144e+00 3.72 -2.245581361e+00 -2.245581361e+00 3.74 -2.219813972e+00 -2.219813972e+00 3.76 -2.190251393e+00 -2.190251393e+00 3.78 -2.157513412e+00 -2.157513412e+00 3.80 -2.122149587e+00 -2.122149587e+00 3.82 -2.084646327e+00 -2.084646327e+00 3.84 -2.045433234e+00 -2.045433234e+00 3.86 -2.004888795e+00 -2.004888795e+00 3.88 -1.963345498e+00 -1.963345498e+00 3.90 -1.921094428e+00 -1.921094428e+00 3.92 -1.878385082e+00 -1.878385082e+00 3.94 -1.835423248e+00 -1.835423248e+00 3.96 -1.792384731e+00 -1.792384731e+00 3.98 -1.749476009e+00 -1.749476009e+00 4.00 -1.706834505e+00 -1.706834505e+00 4.02 -1.664576157e+00 -1.664576157e+00 4.04 -1.623027796e+00 -1.623027796e+00 4.06 -1.582017193e+00 -1.582017193e+00 4.08 -1.541581521e+00 -1.541581521e+00 4.10 -1.501780946e+00 -1.501780946e+00 4.12 -1.462662426e+00 -1.462662426e+00 4.14 -1.424261377e+00 -1.424261377e+00 4.16 -1.386603193e+00 -1.386603193e+00 4.18 -1.349704639e+00 -1.349704639e+00 4.20 -1.313575113e+00 -1.313575113e+00 4.22 -1.278217776e+00 -1.278217776e+00 4.24 -1.243630567e+00 -1.243630567e+00 4.26 -1.209807093e+00 -1.209807093e+00 4.28 -1.176737420e+00 -1.176737420e+00 4.30 -1.144408750e+00 -1.144408750e+00 4.32 -1.112806016e+00 -1.112806016e+00 4.34 -1.081912381e+00 -1.081912381e+00 4.36 -1.051709667e+00 -1.051709667e+00 4.38 -1.022178716e+00 -1.022178716e+00 4.40 -9.932996919e-01 -9.932996919e-01 4.42 -9.650523323e-01 -9.650523323e-01 4.44 -9.374161602e-01 -9.374161602e-01 4.46 -9.103706611e-01 -9.103706611e-01 4.48 -8.838954345e-01 -8.838954345e-01 4.50 -8.581514798e-01 -8.581514798e-01 4.52 -8.329642328e-01 -8.329642328e-01 4.54 -8.082438123e-01 -8.082438123e-01 4.56 -7.839788385e-01 -7.839788385e-01 4.58 -7.601575228e-01 -7.601575228e-01 4.60 -7.367678730e-01 -7.367678730e-01 4.62 -7.137976472e-01 -7.137976472e-01 4.64 -6.912323500e-01 -6.912323500e-01 4.66 -6.690605984e-01 -6.690605984e-01 4.68 -6.472752125e-01 -6.472752125e-01 4.70 -6.258657691e-01 -6.258657691e-01 4.72 -6.048226587e-01 -6.048226587e-01 4.74 -5.841372038e-01 -5.841372038e-01 4.76 -5.638017610e-01 -5.638017610e-01 4.78 -5.438098054e-01 -5.438098054e-01 4.80 -5.241559971e-01 -5.241559971e-01 4.82 -5.048362280e-01 -5.048362280e-01 4.84 -4.858476488e-01 -4.858476488e-01 4.86 -4.671886764e-01 -4.671886764e-01 4.88 -4.488589811e-01 -4.488589811e-01 4.90 -4.308594538e-01 -4.308594538e-01 4.92 -4.131921541e-01 -4.131921541e-01 4.94 -3.958602398e-01 -3.958602398e-01 4.96 -3.788668338e-01 -3.788668338e-01 4.98 -3.622170963e-01 -3.622170963e-01 5.00 -3.459180990e-01 -3.459180990e-01 5.02 -3.299763453e-01 -3.299763453e-01 5.04 -3.143988619e-01 -3.143988619e-01 5.06 -2.991930511e-01 -2.991930511e-01 5.08 -2.843665386e-01 -2.843665386e-01 5.10 -2.699270182e-01 -2.699270182e-01 5.12 -2.558820962e-01 -2.558820962e-01 5.14 -2.422391384e-01 -2.422391384e-01 5.16 -2.290051221e-01 -2.290051221e-01 5.18 -2.161852508e-01 -2.161852508e-01 5.20 -2.037854455e-01 -2.037854455e-01 5.22 -1.918121902e-01 -1.918121902e-01 5.24 -1.802695531e-01 -1.802695531e-01 5.26 -1.691606216e-01 -1.691606216e-01 5.28 -1.584874224e-01 -1.584874224e-01 5.30 -1.482508592e-01 -1.482508592e-01 5.32 -1.384506664e-01 -1.384506664e-01 5.34 -1.290853791e-01 -1.290853791e-01 5.36 -1.201523208e-01 -1.201523208e-01 5.38 -1.116476065e-01 -1.116476065e-01 5.40 -1.035661616e-01 -1.035661616e-01 5.42 -9.590175564e-02 -9.590175564e-02 5.44 -8.864704914e-02 -8.864704914e-02 5.46 -8.179365296e-02 -8.179365296e-02 5.48 -7.533219808e-02 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-3.890894023e-03 -3.890894023e-03