# 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 = BrK2Na # 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 2.205256217e+07 2.205256217e+07 1.32 nan nan 1.34 1.304508665e+07 1.304508665e+07 1.36 1.009138420e+07 1.009138420e+07 1.38 7.835385229e+06 7.835385229e+06 1.40 6.105593496e+06 6.105593496e+06 1.42 4.774274255e+06 4.774274255e+06 1.44 3.745886450e+06 3.745886450e+06 1.46 2.948677023e+06 2.948677023e+06 1.48 2.328543225e+06 2.328543225e+06 1.50 1.844533903e+06 1.844533903e+06 1.52 1.465535620e+06 1.465535620e+06 1.54 1.167823016e+06 1.167823016e+06 1.56 9.332401541e+05 9.332401541e+05 1.58 7.478449228e+05 7.478449228e+05 1.60 6.008949590e+05 6.008949590e+05 1.62 4.840862641e+05 4.840862641e+05 1.64 3.909790274e+05 3.909790274e+05 1.66 3.165635077e+05 3.165635077e+05 1.68 2.569307654e+05 2.569307654e+05 1.70 2.090217390e+05 2.090217390e+05 1.72 1.704354289e+05 1.704354289e+05 1.74 1.392819449e+05 1.392819449e+05 1.76 1.140698064e+05 1.140698064e+05 1.78 9.361870706e+04 9.361870706e+04 1.80 7.699220061e+04 7.699220061e+04 1.82 6.344525476e+04 6.344525476e+04 1.84 5.238378008e+04 5.238378008e+04 1.86 4.333285961e+04 4.333285961e+04 1.88 3.591193488e+04 3.591193488e+04 1.90 2.981535492e+04 2.981535492e+04 1.92 2.479703808e+04 2.479703808e+04 1.94 2.065845290e+04 2.065845290e+04 1.96 1.723907735e+04 1.723907735e+04 1.98 1.440882380e+04 1.440882380e+04 2.00 1.206207256e+04 1.206207256e+04 2.02 1.011290607e+04 1.011290607e+04 2.04 8.491249776e+03 8.491249776e+03 2.06 7.139862462e+03 7.139862462e+03 2.08 6.011908530e+03 6.011908530e+03 2.10 5.068985092e+03 5.068985092e+03 2.12 4.279551394e+03 4.279551394e+03 2.14 3.617644939e+03 3.617644939e+03 2.16 3.061865522e+03 3.061865522e+03 2.18 2.594552429e+03 2.594552429e+03 2.20 2.201077619e+03 2.201077619e+03 2.22 1.869333424e+03 1.869333424e+03 2.24 1.589272794e+03 1.589272794e+03 2.26 1.352545370e+03 1.352545370e+03 2.28 1.152200681e+03 1.152200681e+03 2.30 9.824448489e+02 9.824448489e+02 2.32 8.384407486e+02 8.384407486e+02 2.34 7.161466077e+02 7.161466077e+02 2.36 6.121758288e+02 6.121758288e+02 2.38 5.236885644e+02 5.236885644e+02 2.40 4.483002878e+02 4.483002878e+02 2.42 3.840077148e+02 3.840077148e+02 2.44 3.291247831e+02 3.291247831e+02 2.46 2.822309231e+02 2.822309231e+02 2.48 2.421273980e+02 2.421273980e+02 2.50 2.078012742e+02 2.078012742e+02 2.52 1.783959973e+02 1.783959973e+02 2.54 1.531864683e+02 1.531864683e+02 2.56 1.315577420e+02 1.315577420e+02 2.58 1.129879046e+02 1.129879046e+02 2.60 9.703297890e+01 9.703297890e+01 2.62 8.331825877e+01 8.331825877e+01 2.64 7.152119382e+01 7.152119382e+01 2.66 6.136739508e+01 6.136739508e+01 2.68 5.262349080e+01 5.262349080e+01 2.70 4.508997146e+01 4.508997146e+01 2.72 3.859681447e+01 3.859681447e+01 2.74 3.299821532e+01 3.299821532e+01 2.76 2.816964688e+01 2.816964688e+01 2.78 2.400416433e+01 2.400416433e+01 2.80 2.040997601e+01 2.040997601e+01 2.82 1.730829461e+01 1.730829461e+01 2.84 1.463151077e+01 1.463151077e+01 2.86 1.232145832e+01 1.232145832e+01 2.88 1.032809332e+01 1.032809332e+01 2.90 8.608330202e+00 8.608330202e+00 2.92 7.125049939e+00 7.125049939e+00 2.94 5.846253994e+00 5.846253994e+00 2.96 4.744341820e+00 4.744341820e+00 2.98 3.795782590e+00 3.795782590e+00 3.00 2.979722675e+00 2.979722675e+00 3.02 2.278325723e+00 2.278325723e+00 3.04 1.676243925e+00 1.676243925e+00 3.06 1.160182974e+00 1.160182974e+00 3.08 7.186436737e-01 7.186436737e-01 3.10 3.417475904e-01 3.417475904e-01 3.12 2.088788659e-02 2.088788659e-02 3.14 -2.512400892e-01 -2.512400892e-01 3.16 -4.812770207e-01 -4.812770207e-01 3.18 -6.748262318e-01 -6.748262318e-01 3.20 -8.367465937e-01 -8.367465937e-01 3.22 -9.712527365e-01 -9.712527365e-01 3.24 -1.082002201e+00 -1.082002201e+00 3.26 -1.172179856e+00 -1.172179856e+00 3.28 -1.244557074e+00 -1.244557074e+00 3.30 -1.301547835e+00 -1.301547835e+00 3.32 -1.345256826e+00 -1.345256826e+00 3.34 -1.377520881e+00 -1.377520881e+00 3.36 -1.399944641e+00 -1.399944641e+00 3.38 -1.413916325e+00 -1.413916325e+00 3.40 -1.420681406e+00 -1.420681406e+00 3.42 -1.421315023e+00 -1.421315023e+00 3.44 -1.416759379e+00 -1.416759379e+00 3.46 -1.407840402e+00 -1.407840402e+00 3.48 -1.395281808e+00 -1.395281808e+00 3.50 -1.379717689e+00 -1.379717689e+00 3.52 -1.361706843e+00 -1.361706843e+00 3.54 -1.341957867e+00 -1.341957867e+00 3.56 -1.320703529e+00 -1.320703529e+00 3.58 -1.298210723e+00 -1.298210723e+00 3.60 -1.274810897e+00 -1.274810897e+00 3.62 -1.250789702e+00 -1.250789702e+00 3.64 -1.226391907e+00 -1.226391907e+00 3.66 -1.201825776e+00 -1.201825776e+00 3.68 -1.177266999e+00 -1.177266999e+00 3.70 -1.152862226e+00 -1.152862226e+00 3.72 -1.128732263e+00 -1.128732263e+00 3.74 -1.104974984e+00 -1.104974984e+00 3.76 -1.081667989e+00 -1.081667989e+00 3.78 -1.058871031e+00 -1.058871031e+00 3.80 -1.036628241e+00 -1.036628241e+00 3.82 -1.014970172e+00 -1.014970172e+00 3.84 -9.939156652e-01 -9.939156652e-01 3.86 -9.734735563e-01 -9.734735563e-01 3.88 -9.536442301e-01 -9.536442301e-01 3.90 -9.344210299e-01 -9.344210299e-01 3.92 -9.157915271e-01 -9.157915271e-01 3.94 -8.977385943e-01 -8.977385943e-01 3.96 -8.802527597e-01 -8.802527597e-01 3.98 -8.633459530e-01 -8.633459530e-01 4.00 -8.469343669e-01 -8.469343669e-01 4.02 -8.309931780e-01 -8.309931780e-01 4.04 -8.154962547e-01 -8.154962547e-01 4.06 -8.004177529e-01 -8.004177529e-01 4.08 -7.857321951e-01 -7.857321951e-01 4.10 -7.714136060e-01 -7.714136060e-01 4.12 -7.574366236e-01 -7.574366236e-01 4.14 -7.437767136e-01 -7.437767136e-01 4.16 -7.304103321e-01 -7.304103321e-01 4.18 -7.173150424e-01 -7.173150424e-01 4.20 -7.044695928e-01 -7.044695928e-01 4.22 -6.919335309e-01 -6.919335309e-01 4.24 -6.796160148e-01 -6.796160148e-01 4.26 -6.674724900e-01 -6.674724900e-01 4.28 -6.554901077e-01 -6.554901077e-01 4.30 -6.436567104e-01 -6.436567104e-01 4.32 -6.319743326e-01 -6.319743326e-01 4.34 -6.205162337e-01 -6.205162337e-01 4.36 -6.091529021e-01 -6.091529021e-01 4.38 -5.978785796e-01 -5.978785796e-01 4.40 -5.866877774e-01 -5.866877774e-01 4.42 -5.755753185e-01 -5.755753185e-01 4.44 -5.645363753e-01 -5.645363753e-01 4.46 -5.535665020e-01 -5.535665020e-01 4.48 -5.427856867e-01 -5.427856867e-01 4.50 -5.322009795e-01 -5.322009795e-01 4.52 -5.216412873e-01 -5.216412873e-01 4.54 -5.111073961e-01 -5.111073961e-01 4.56 -5.006001077e-01 -5.006001077e-01 4.58 -4.901207752e-01 -4.901207752e-01 4.60 -4.796707951e-01 -4.796707951e-01 4.62 -4.692518081e-01 -4.692518081e-01 4.64 -4.588657153e-01 -4.588657153e-01 4.66 -4.485142842e-01 -4.485142842e-01 4.68 -4.382001789e-01 -4.382001789e-01 4.70 -4.279264372e-01 -4.279264372e-01 4.72 -4.176960573e-01 -4.176960573e-01 4.74 -4.075123163e-01 -4.075123163e-01 4.76 -3.973772788e-01 -3.973772788e-01 4.78 -3.872940503e-01 -3.872940503e-01 4.80 -3.772693472e-01 -3.772693472e-01 4.82 -3.673074042e-01 -3.673074042e-01 4.84 -3.574125420e-01 -3.574125420e-01 4.86 -3.475895563e-01 -3.475895563e-01 4.88 -3.378432594e-01 -3.378432594e-01 4.90 -3.281786070e-01 -3.281786070e-01 4.92 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-2.485130167e-02 -2.485130167e-02 5.96 -2.302611499e-02 -2.302611499e-02 5.98 -2.130596416e-02 -2.130596416e-02 6.00 -1.968680238e-02 -1.968680238e-02