# 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 = Br2FK # 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 2.205242747e+07 2.205242747e+07 1.32 1.692761279e+07 1.692761279e+07 1.34 1.304496411e+07 1.304496411e+07 1.36 1.009126837e+07 1.009126837e+07 1.38 7.835276209e+06 7.835276209e+06 1.40 6.105491340e+06 6.105491340e+06 1.42 4.774178810e+06 4.774178810e+06 1.44 3.745797571e+06 3.745797571e+06 1.46 2.948594411e+06 2.948594411e+06 1.48 2.328466629e+06 2.328466629e+06 1.50 1.844463002e+06 1.844463002e+06 1.52 1.465470027e+06 1.465470027e+06 1.54 1.167762268e+06 1.167762268e+06 1.56 9.331839492e+05 9.331839492e+05 1.58 7.477929708e+05 7.477929708e+05 1.60 6.008469713e+05 6.008469713e+05 1.62 4.840419302e+05 4.840419302e+05 1.64 3.909380895e+05 3.909380895e+05 1.66 3.165257347e+05 3.165257347e+05 1.68 2.568959305e+05 2.568959305e+05 1.70 2.089895867e+05 2.089895867e+05 1.72 1.704057130e+05 1.704057130e+05 1.74 1.392544853e+05 1.392544853e+05 1.76 1.140444303e+05 1.140444303e+05 1.78 9.359526166e+04 9.359526166e+04 1.80 7.697052858e+04 7.697052858e+04 1.82 6.342522066e+04 6.342522066e+04 1.84 5.236526470e+04 5.236526470e+04 1.86 4.331575097e+04 4.331575097e+04 1.88 3.589612743e+04 3.589612743e+04 1.90 2.980073718e+04 2.980073718e+04 1.92 2.478352157e+04 2.478352157e+04 1.94 2.064595410e+04 2.064595410e+04 1.96 1.722751342e+04 1.722751342e+04 1.98 1.439812903e+04 1.439812903e+04 2.00 1.205218555e+04 1.205218555e+04 2.02 1.010376767e+04 1.010376767e+04 2.04 8.482806161e+03 8.482806161e+03 2.06 7.132066016e+03 7.132066016e+03 2.08 6.004713761e+03 6.004713761e+03 2.10 5.062345259e+03 5.062345259e+03 2.12 4.273423582e+03 4.273423582e+03 2.14 3.611992650e+03 3.611992650e+03 2.16 3.056655770e+03 3.056655770e+03 2.18 2.589753368e+03 2.589753368e+03 2.20 2.196661513e+03 2.196661513e+03 2.22 1.865273810e+03 1.865273810e+03 2.24 1.585544545e+03 1.585544545e+03 2.26 1.349125243e+03 1.349125243e+03 2.28 1.149066426e+03 1.149066426e+03 2.30 9.795754023e+02 9.795754023e+02 2.32 8.358160627e+02 8.358160627e+02 2.34 7.137458415e+02 7.137458415e+02 2.36 6.099808981e+02 6.099808981e+02 2.38 5.216843438e+02 5.216843438e+02 2.40 4.464730902e+02 4.464730902e+02 2.42 3.823451142e+02 3.823451142e+02 2.44 3.276150706e+02 3.276150706e+02 2.46 2.808634505e+02 2.808634505e+02 2.48 2.408925961e+02 2.408925961e+02 2.50 2.066903732e+02 2.066903732e+02 2.52 1.774008382e+02 1.774008382e+02 2.54 1.522994051e+02 1.522994051e+02 2.56 1.307716492e+02 1.307716492e+02 2.58 1.122957126e+02 1.122957126e+02 2.60 9.642943602e+01 9.642943602e+01 2.62 8.279752695e+01 8.279752695e+01 2.64 7.107803660e+01 7.107803660e+01 2.66 6.099696872e+01 6.099696872e+01 2.68 5.232060671e+01 5.232060671e+01 2.70 4.485072168e+01 4.485072168e+01 2.72 3.841713178e+01 3.841713178e+01 2.74 3.287424681e+01 3.287424681e+01 2.76 2.809746559e+01 2.809746559e+01 2.78 2.397989984e+01 2.397989984e+01 2.80 2.042957608e+01 2.042957608e+01 2.82 1.736798756e+01 1.736798756e+01 2.84 1.472789008e+01 1.472789008e+01 2.86 1.245120437e+01 1.245120437e+01 2.88 1.048797589e+01 1.048797589e+01 2.90 8.795213442e+00 8.795213442e+00 2.92 7.335899220e+00 7.335899220e+00 2.94 6.078144987e+00 6.078144987e+00 2.96 4.994475767e+00 4.994475767e+00 2.98 4.061454956e+00 4.061454956e+00 3.00 3.258357644e+00 3.258357644e+00 3.02 2.567571462e+00 2.567571462e+00 3.04 1.973834607e+00 1.973834607e+00 3.06 1.464021799e+00 1.464021799e+00 3.08 1.026814357e+00 1.026814357e+00 3.10 6.524588646e-01 6.524588646e-01 3.12 3.325027502e-01 3.325027502e-01 3.14 5.964228698e-02 5.964228698e-02 3.16 -1.724363574e-01 -1.724363574e-01 3.18 -3.691941754e-01 -3.691941754e-01 3.20 -5.353574770e-01 -5.353574770e-01 3.22 -6.750197211e-01 -6.750197211e-01 3.24 -7.917292305e-01 -7.917292305e-01 3.26 -8.885646951e-01 -8.885646951e-01 3.28 -9.682001111e-01 -9.682001111e-01 3.30 -1.032960581e+00 -1.032960581e+00 3.32 -1.084870215e+00 -1.084870215e+00 3.34 -1.125693213e+00 -1.125693213e+00 3.36 -1.156969119e+00 -1.156969119e+00 3.38 -1.180509935e+00 -1.180509935e+00 3.40 -1.196958258e+00 -1.196958258e+00 3.42 -1.207303446e+00 -1.207303446e+00 3.44 -1.212528465e+00 -1.212528465e+00 3.46 -1.213473667e+00 -1.213473667e+00 3.48 -1.210713357e+00 -1.210713357e+00 3.50 -1.204872615e+00 -1.204872615e+00 3.52 -1.196500509e+00 -1.196500509e+00 3.54 -1.186055273e+00 -1.186055273e+00 3.56 -1.173905227e+00 -1.173905227e+00 3.58 -1.160474195e+00 -1.160474195e+00 3.60 -1.146067313e+00 -1.146067313e+00 3.62 -1.130971555e+00 -1.130971555e+00 3.64 -1.115379511e+00 -1.115379511e+00 3.66 -1.099479114e+00 -1.099479114e+00 3.68 -1.083429730e+00 -1.083429730e+00 3.70 -1.067486686e+00 -1.067486686e+00 3.72 -1.051601726e+00 -1.051601726e+00 3.74 -1.035863539e+00 -1.035863539e+00 3.76 -1.020341181e+00 -1.020341181e+00 3.78 -1.005086612e+00 -1.005086612e+00 3.80 -9.901369717e-01 -9.901369717e-01 3.82 -9.755166738e-01 -9.755166738e-01 3.84 -9.612393280e-01 -9.612393280e-01 3.86 -9.473094956e-01 -9.473094956e-01 3.88 -9.337225436e-01 -9.337225436e-01 3.90 -9.204696768e-01 -9.204696768e-01 3.92 -9.075394112e-01 -9.075394112e-01 3.94 -8.949144480e-01 -8.949144480e-01 3.96 -8.825748290e-01 -8.825748290e-01 3.98 -8.704988400e-01 -8.704988400e-01 4.00 -8.587064345e-01 -8.587064345e-01 4.02 -8.472736005e-01 -8.472736005e-01 4.04 -8.360043315e-01 -8.360043315e-01 4.06 -8.248801493e-01 -8.248801493e-01 4.08 -8.138828444e-01 -8.138828444e-01 4.10 -8.029947423e-01 -8.029947423e-01 4.12 -7.921989000e-01 -7.921989000e-01 4.14 -7.814792405e-01 -7.814792405e-01 4.16 -7.708206380e-01 -7.708206380e-01 4.18 -7.602089611e-01 -7.602089611e-01 4.20 -7.496310851e-01 -7.496310851e-01 4.22 -7.392340144e-01 -7.392340144e-01 4.24 -7.288624365e-01 -7.288624365e-01 4.26 -7.184520364e-01 -7.184520364e-01 4.28 -7.080003204e-01 -7.080003204e-01 4.30 -6.975045966e-01 -6.975045966e-01 4.32 -6.869687329e-01 -6.869687329e-01 4.34 -6.764319080e-01 -6.764319080e-01 4.36 -6.658315218e-01 -6.658315218e-01 4.38 -6.551665583e-01 -6.551665583e-01 4.40 -6.444359246e-01 -6.444359246e-01 4.42 -6.336385398e-01 -6.336385398e-01 4.44 -6.227734216e-01 -6.227734216e-01 4.46 -6.118397695e-01 -6.118397695e-01 4.48 -6.008370433e-01 -6.008370433e-01 4.50 -5.897650380e-01 -5.897650380e-01 4.52 -5.786239526e-01 -5.786239526e-01 4.54 -5.674144537e-01 -5.674144537e-01 4.56 -5.561377333e-01 -5.561377333e-01 4.58 -5.447955588e-01 -5.447955588e-01 4.60 -5.333903171e-01 -5.333903171e-01 4.62 -5.219250494e-01 -5.219250494e-01 4.64 -5.104034797e-01 -5.104034797e-01 4.66 -4.988268913e-01 -4.988268913e-01 4.68 -4.872019323e-01 -4.872019323e-01 4.70 -4.755368251e-01 -4.755368251e-01 4.72 -4.638380516e-01 -4.638380516e-01 4.74 -4.521127952e-01 -4.521127952e-01 4.76 -4.403685466e-01 -4.403685466e-01 4.78 -4.286136291e-01 -4.286136291e-01 4.80 -4.168578228e-01 -4.168578228e-01 4.82 -4.051107859e-01 -4.051107859e-01 4.84 -3.933822455e-01 -3.933822455e-01 4.86 -3.816833759e-01 -3.816833759e-01 4.88 -3.700252015e-01 -3.700252015e-01 4.90 -3.584190744e-01 -3.584190744e-01 4.92 -3.468766049e-01 -3.468766049e-01 4.94 -3.354095903e-01 -3.354095903e-01 4.96 -3.240299417e-01 -3.240299417e-01 4.98 -3.127496103e-01 -3.127496103e-01 5.00 -3.015805140e-01 -3.015805140e-01 5.02 -2.905344652e-01 -2.905344652e-01 5.04 -2.796230996e-01 -2.796230996e-01 5.06 -2.688578087e-01 -2.688578087e-01 5.08 -2.582496738e-01 -2.582496738e-01 5.10 -2.478094053e-01 -2.478094053e-01 5.12 -2.375472850e-01 -2.375472850e-01 5.14 -2.274731130e-01 -2.274731130e-01 5.16 -2.175961605e-01 -2.175961605e-01 5.18 -2.079251265e-01 -2.079251265e-01 5.20 -1.984681004e-01 -1.984681004e-01 5.22 -1.892325301e-01 -1.892325301e-01 5.24 -1.802251953e-01 -1.802251953e-01 5.26 -1.714525845e-01 -1.714525845e-01 5.28 -1.629196506e-01 -1.629196506e-01 5.30 -1.546310250e-01 -1.546310250e-01 5.32 -1.465906661e-01 -1.465906661e-01 5.34 -1.388018087e-01 -1.388018087e-01 5.36 -1.312669678e-01 -1.312669678e-01 5.38 -1.239879469e-01 -1.239879469e-01 5.40 -1.169658491e-01 -1.169658491e-01 5.42 -1.102010932e-01 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-1.364585585e-02 -1.364585585e-02 5.96 -1.230677608e-02 -1.230677608e-02 5.98 -1.109443058e-02 -1.109443058e-02 6.00 -9.974236887e-03 -9.974236887e-03