# 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 = BrF2Li # 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 2.938774822e+04 2.938774822e+04 1.22 2.307057391e+04 2.307057391e+04 1.24 1.817791935e+04 1.817791935e+04 1.26 1.437390295e+04 1.437390295e+04 1.28 1.140532708e+04 1.140532708e+04 1.30 9.080184374e+03 9.080184374e+03 1.32 7.252635701e+03 7.252635701e+03 1.34 5.811251283e+03 5.811251283e+03 1.36 4.670798947e+03 4.670798947e+03 1.38 3.765578849e+03 3.765578849e+03 1.40 3.044850810e+03 3.044850810e+03 1.42 2.469225638e+03 2.469225638e+03 1.44 2.008197887e+03 2.008197887e+03 1.46 1.637903091e+03 1.637903091e+03 1.48 1.339680760e+03 1.339680760e+03 1.50 1.098848058e+03 1.098848058e+03 1.52 9.038768132e+02 9.038768132e+02 1.54 7.456301012e+02 7.456301012e+02 1.56 6.168671315e+02 6.168671315e+02 1.58 5.117971988e+02 5.117971988e+02 1.60 4.258690648e+02 4.258690648e+02 1.62 3.554231281e+02 3.554231281e+02 1.64 2.975558364e+02 2.975558364e+02 1.66 2.499090798e+02 2.499090798e+02 1.68 2.105846003e+02 2.105846003e+02 1.70 1.780522096e+02 1.780522096e+02 1.72 1.510733435e+02 1.510733435e+02 1.74 1.286464304e+02 1.286464304e+02 1.76 1.099574276e+02 1.099574276e+02 1.78 9.434360263e+01 9.434360263e+01 1.80 8.125863655e+01 8.125863655e+01 1.82 7.026557802e+01 7.026557802e+01 1.84 6.100569750e+01 6.100569750e+01 1.86 5.318799787e+01 5.318799787e+01 1.88 4.656933949e+01 4.656933949e+01 1.90 4.094694478e+01 4.094694478e+01 1.92 3.615712335e+01 3.615712335e+01 1.94 3.206299641e+01 3.206299641e+01 1.96 2.854748171e+01 2.854748171e+01 1.98 2.552183717e+01 2.552183717e+01 2.00 2.290791800e+01 2.290791800e+01 2.02 2.064081606e+01 2.064081606e+01 2.04 1.866649928e+01 1.866649928e+01 2.06 1.693989964e+01 1.693989964e+01 2.08 1.542336639e+01 1.542336639e+01 2.10 1.408540068e+01 1.408540068e+01 2.12 1.289944757e+01 1.289944757e+01 2.14 1.184294265e+01 1.184294265e+01 2.16 1.089425814e+01 1.089425814e+01 2.18 1.004006193e+01 1.004006193e+01 2.20 9.270150198e+00 9.270150198e+00 2.22 8.573352886e+00 8.573352886e+00 2.24 7.940098735e+00 7.940098735e+00 2.26 7.362361584e+00 7.362361584e+00 2.28 6.833405632e+00 6.833405632e+00 2.30 6.347570139e+00 6.347570139e+00 2.32 5.900087588e+00 5.900087588e+00 2.34 5.486411166e+00 5.486411166e+00 2.36 5.103413167e+00 5.103413167e+00 2.38 4.748440662e+00 4.748440662e+00 2.40 4.418893711e+00 4.418893711e+00 2.42 4.112933668e+00 4.112933668e+00 2.44 3.828393692e+00 3.828393692e+00 2.46 3.563745918e+00 3.563745918e+00 2.48 3.317620350e+00 3.317620350e+00 2.50 3.088636369e+00 3.088636369e+00 2.52 2.875568496e+00 2.875568496e+00 2.54 2.677270447e+00 2.677270447e+00 2.56 2.492647926e+00 2.492647926e+00 2.58 2.320258691e+00 2.320258691e+00 2.60 2.159991854e+00 2.159991854e+00 2.62 2.010811032e+00 2.010811032e+00 2.64 1.872031852e+00 1.872031852e+00 2.66 1.742984839e+00 1.742984839e+00 2.68 1.622942201e+00 1.622942201e+00 2.70 1.511219989e+00 1.511219989e+00 2.72 1.407173769e+00 1.407173769e+00 2.74 1.310196042e+00 1.310196042e+00 2.76 1.219719354e+00 1.219719354e+00 2.78 1.135194981e+00 1.135194981e+00 2.80 1.056112000e+00 1.056112000e+00 2.82 9.819930216e-01 9.819930216e-01 2.84 9.122960781e-01 9.122960781e-01 2.86 8.463982051e-01 8.463982051e-01 2.88 7.841725715e-01 7.841725715e-01 2.90 7.250909466e-01 7.250909466e-01 2.92 6.691872751e-01 6.691872751e-01 2.94 6.161575400e-01 6.161575400e-01 2.96 5.657321452e-01 5.657321452e-01 2.98 5.176431648e-01 5.176431648e-01 3.00 4.716688039e-01 4.716688039e-01 3.02 4.275193557e-01 4.275193557e-01 3.04 3.851982536e-01 3.851982536e-01 3.06 3.446133733e-01 3.446133733e-01 3.08 3.056278914e-01 3.056278914e-01 3.10 2.681472237e-01 2.681472237e-01 3.12 2.320966273e-01 2.320966273e-01 3.14 1.974066448e-01 1.974066448e-01 3.16 1.640205640e-01 1.640205640e-01 3.18 1.318919813e-01 1.318919813e-01 3.20 1.009825910e-01 1.009825910e-01 3.22 7.126022268e-02 7.126022268e-02 3.24 4.269713444e-02 4.269713444e-02 3.26 1.526856351e-02 1.526856351e-02 3.28 -1.104847305e-02 -1.104847305e-02 3.30 -3.627614048e-02 -3.627614048e-02 3.32 -6.043652832e-02 -6.043652832e-02 3.34 -8.355219235e-02 -8.355219235e-02 3.36 -1.056465287e-01 -1.056465287e-01 3.38 -1.272145286e-01 -1.272145286e-01 3.40 -1.477441818e-01 -1.477441818e-01 3.42 -1.672237670e-01 -1.672237670e-01 3.44 -1.857024829e-01 -1.857024829e-01 3.46 -2.032264552e-01 -2.032264552e-01 3.48 -2.198390134e-01 -2.198390134e-01 3.50 -2.355808944e-01 -2.355808944e-01 3.52 -2.504903593e-01 -2.504903593e-01 3.54 -2.646033104e-01 -2.646033104e-01 3.56 -2.779534051e-01 -2.779534051e-01 3.58 -2.905719516e-01 -2.905719516e-01 3.60 -3.024879735e-01 -3.024879735e-01 3.62 -3.137282184e-01 -3.137282184e-01 3.64 -3.243171749e-01 -3.243171749e-01 3.66 -3.342771077e-01 -3.342771077e-01 3.68 -3.436326462e-01 -3.436326462e-01 3.70 -3.526493816e-01 -3.526493816e-01 3.72 -3.611266353e-01 -3.611266353e-01 3.74 -3.690124945e-01 -3.690124945e-01 3.76 -3.762931536e-01 -3.762931536e-01 3.78 -3.829896286e-01 -3.829896286e-01 3.80 -3.891202965e-01 -3.891202965e-01 3.82 -3.947012974e-01 -3.947012974e-01 3.84 -3.997469348e-01 -3.997469348e-01 3.86 -4.042700660e-01 -4.042700660e-01 3.88 -4.082819792e-01 -4.082819792e-01 3.90 -4.117942854e-01 -4.117942854e-01 3.92 -4.148176628e-01 -4.148176628e-01 3.94 -4.173626222e-01 -4.173626222e-01 3.96 -4.194397946e-01 -4.194397946e-01 3.98 -4.210601356e-01 -4.210601356e-01 4.00 -4.222350893e-01 -4.222350893e-01 4.02 -4.229767115e-01 -4.229767115e-01 4.04 -4.232977536e-01 -4.232977536e-01 4.06 -4.232117089e-01 -4.232117089e-01 4.08 -4.227328249e-01 -4.227328249e-01 4.10 -4.218760829e-01 -4.218760829e-01 4.12 -4.206572054e-01 -4.206572054e-01 4.14 -4.191136767e-01 -4.191136767e-01 4.16 -4.172374750e-01 -4.172374750e-01 4.18 -4.150457662e-01 -4.150457662e-01 4.20 -4.125566463e-01 -4.125566463e-01 4.22 -4.098678696e-01 -4.098678696e-01 4.24 -4.069255182e-01 -4.069255182e-01 4.26 -4.037205555e-01 -4.037205555e-01 4.28 -4.002741377e-01 -4.002741377e-01 4.30 -3.966065081e-01 -3.966065081e-01 4.32 -3.927369358e-01 -3.927369358e-01 4.34 -3.886834617e-01 -3.886834617e-01 4.36 -3.844634897e-01 -3.844634897e-01 4.38 -3.800932211e-01 -3.800932211e-01 4.40 -3.755876355e-01 -3.755876355e-01 4.42 -3.709605710e-01 -3.709605710e-01 4.44 -3.662247135e-01 -3.662247135e-01 4.46 -3.613915951e-01 -3.613915951e-01 4.48 -3.564716035e-01 -3.564716035e-01 4.50 -3.514747433e-01 -3.514747433e-01 4.52 -3.464577938e-01 -3.464577938e-01 4.54 -3.413728046e-01 -3.413728046e-01 4.56 -3.362257874e-01 -3.362257874e-01 4.58 -3.310224874e-01 -3.310224874e-01 4.60 -3.257677099e-01 -3.257677099e-01 4.62 -3.204653978e-01 -3.204653978e-01 4.64 -3.151187136e-01 -3.151187136e-01 4.66 -3.097301276e-01 -3.097301276e-01 4.68 -3.043015093e-01 -3.043015093e-01 4.70 -2.988342215e-01 -2.988342215e-01 4.72 -2.933292157e-01 -2.933292157e-01 4.74 -2.877871275e-01 -2.877871275e-01 4.76 -2.822083180e-01 -2.822083180e-01 4.78 -2.765930540e-01 -2.765930540e-01 4.80 -2.709416785e-01 -2.709416785e-01 4.82 -2.652544783e-01 -2.652544783e-01 4.84 -2.595318642e-01 -2.595318642e-01 4.86 -2.537744444e-01 -2.537744444e-01 4.88 -2.479830897e-01 -2.479830897e-01 4.90 -2.421589930e-01 -2.421589930e-01 4.92 -2.363037187e-01 -2.363037187e-01 4.94 -2.304192452e-01 -2.304192452e-01 4.96 -2.245079979e-01 -2.245079979e-01 4.98 -2.185728737e-01 -2.185728737e-01 5.00 -2.126172561e-01 -2.126172561e-01 5.02 -2.066450224e-01 -2.066450224e-01 5.04 -2.006605417e-01 -2.006605417e-01 5.06 -1.946686647e-01 -1.946686647e-01 5.08 -1.886747064e-01 -1.886747064e-01 5.10 -1.826844205e-01 -1.826844205e-01 5.12 -1.767039678e-01 -1.767039678e-01 5.14 -1.707398784e-01 -1.707398784e-01 5.16 -1.647990082e-01 -1.647990082e-01 5.18 -1.588884912e-01 -1.588884912e-01 5.20 -1.530156876e-01 -1.530156876e-01 5.22 -1.472650011e-01 -1.472650011e-01 5.24 -1.415731401e-01 -1.415731401e-01 5.26 -1.359291095e-01 -1.359291095e-01 5.28 -1.303421798e-01 -1.303421798e-01 5.30 -1.248213988e-01 -1.248213988e-01 5.32 -1.193755695e-01 -1.193755695e-01 5.34 -1.140131641e-01 -1.140131641e-01 5.36 -1.087422344e-01 -1.087422344e-01 5.38 -1.035704857e-01 -1.035704857e-01 5.40 -9.850518358e-02 -9.850518358e-02 5.42 -9.355311973e-02 -9.355311973e-02 5.44 -8.872055759e-02 -8.872055759e-02 5.46 -8.401325735e-02 -8.401325735e-02 5.48 -7.943644067e-02 -7.943644067e-02 5.50 -7.499472994e-02 -7.499472994e-02 5.52 -7.069215941e-02 -7.069215941e-02 5.54 -6.653216586e-02 -6.653216586e-02 5.56 -6.251758390e-02 -6.251758390e-02 5.58 -5.865064603e-02 -5.865064603e-02 5.60 -5.493298707e-02 -5.493298707e-02 5.62 -5.136565312e-02 -5.136565312e-02 5.64 -4.794911462e-02 -4.794911462e-02 5.66 -4.468328335e-02 -4.468328335e-02 5.68 -4.156753317e-02 -4.156753317e-02 5.70 -3.860072392e-02 -3.860072392e-02 5.72 -3.578122847e-02 -3.578122847e-02 5.74 -3.310696223e-02 -3.310696223e-02 5.76 -3.057541499e-02 -3.057541499e-02 5.78 -2.818368446e-02 -2.818368446e-02 5.80 -2.592851128e-02 -2.592851128e-02 5.82 -2.380631504e-02 -2.380631504e-02 5.84 -2.181323087e-02 -2.181323087e-02 5.86 -1.994514627e-02 -1.994514627e-02 5.88 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