# 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 = ClIdK2 # 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 1.261187258e+06 1.261187258e+06 1.40 1.029645053e+06 1.029645053e+06 1.42 8.429860673e+05 8.429860673e+05 1.44 6.920574431e+05 6.920574431e+05 1.46 5.696631534e+05 5.696631534e+05 1.48 4.701264831e+05 4.701264831e+05 1.50 3.889557190e+05 3.889557190e+05 1.52 3.225842260e+05 3.225842260e+05 1.54 2.681721791e+05 2.681721791e+05 1.56 2.234517808e+05 2.234517808e+05 1.58 1.866057655e+05 1.866057655e+05 1.60 1.561747098e+05 1.561747098e+05 1.62 1.309831497e+05 1.309831497e+05 1.64 1.100814180e+05 1.100814180e+05 1.66 9.270044297e+04 9.270044297e+04 1.68 7.821604221e+04 7.821604221e+04 1.70 6.611998819e+04 6.611998819e+04 1.72 5.599781712e+04 5.599781712e+04 1.74 4.751042421e+04 4.751042421e+04 1.76 4.037991455e+04 4.037991455e+04 1.78 3.437794553e+04 3.437794553e+04 1.80 2.931654587e+04 2.931654587e+04 1.82 2.504064388e+04 2.504064388e+04 1.84 2.142195159e+04 2.142195159e+04 1.86 1.835415309e+04 1.835415309e+04 1.88 1.574902200e+04 1.574902200e+04 1.90 1.353316400e+04 1.353316400e+04 1.92 1.164544302e+04 1.164544302e+04 1.94 1.003476119e+04 1.003476119e+04 1.96 8.658325276e+03 8.658325276e+03 1.98 7.480323875e+03 7.480323875e+03 2.00 6.470690367e+03 6.470690367e+03 2.02 5.604138163e+03 5.604138163e+03 2.04 4.859372314e+03 4.859372314e+03 2.06 4.218412737e+03 4.218412737e+03 2.08 3.666085661e+03 3.666085661e+03 2.10 3.189503870e+03 3.189503870e+03 2.12 2.777765885e+03 2.777765885e+03 2.14 2.421615566e+03 2.421615566e+03 2.16 2.113192066e+03 2.113192066e+03 2.18 1.845786746e+03 1.845786746e+03 2.20 1.613674996e+03 1.613674996e+03 2.22 1.411976558e+03 1.411976558e+03 2.24 1.236517949e+03 1.236517949e+03 2.26 1.083730799e+03 1.083730799e+03 2.28 9.505446262e+02 9.505446262e+02 2.30 8.343275757e+02 8.343275757e+02 2.32 7.328217547e+02 7.328217547e+02 2.34 6.440804187e+02 6.440804187e+02 2.36 5.664238397e+02 5.664238397e+02 2.38 4.984062584e+02 4.984062584e+02 2.40 4.387790423e+02 4.387790423e+02 2.42 3.864627428e+02 3.864627428e+02 2.44 3.405230020e+02 3.405230020e+02 2.46 3.001504609e+02 3.001504609e+02 2.48 2.646431713e+02 2.646431713e+02 2.50 2.333963079e+02 2.333963079e+02 2.52 2.058755599e+02 2.058755599e+02 2.54 1.816204627e+02 1.816204627e+02 2.56 1.602280581e+02 1.602280581e+02 2.58 1.413487712e+02 1.413487712e+02 2.60 1.246773658e+02 1.246773658e+02 2.62 1.099474835e+02 1.099474835e+02 2.64 9.692649875e+01 9.692649875e+01 2.66 8.541057094e+01 8.541057094e+01 2.68 7.522127987e+01 7.522127987e+01 2.70 6.620148775e+01 6.620148775e+01 2.72 5.821404356e+01 5.821404356e+01 2.74 5.113882106e+01 5.113882106e+01 2.76 4.486981491e+01 4.486981491e+01 2.78 3.931387833e+01 3.931387833e+01 2.80 3.438980177e+01 3.438980177e+01 2.82 3.002500058e+01 3.002500058e+01 2.84 2.615563000e+01 2.615563000e+01 2.86 2.272450986e+01 2.272450986e+01 2.88 1.968203987e+01 1.968203987e+01 2.90 1.698434987e+01 1.698434987e+01 2.92 1.459268358e+01 1.459268358e+01 2.94 1.247276500e+01 1.247276500e+01 2.96 1.059425758e+01 1.059425758e+01 2.98 8.930297111e+00 8.930297111e+00 3.00 7.457082424e+00 7.457082424e+00 3.02 6.153516401e+00 6.153516401e+00 3.04 5.000964054e+00 5.000964054e+00 3.06 3.982763858e+00 3.982763858e+00 3.08 3.084119159e+00 3.084119159e+00 3.10 2.292007041e+00 2.292007041e+00 3.12 1.594811773e+00 1.594811773e+00 3.14 9.822117149e-01 9.822117149e-01 3.16 4.450306386e-01 4.450306386e-01 3.18 -2.487554253e-02 -2.487554253e-02 3.20 -4.346237063e-01 -4.346237063e-01 3.22 -7.909284167e-01 -7.909284167e-01 3.24 -1.099497204e+00 -1.099497204e+00 3.26 -1.365477013e+00 -1.365477013e+00 3.28 -1.593457351e+00 -1.593457351e+00 3.30 -1.787552710e+00 -1.787552710e+00 3.32 -1.951442476e+00 -1.951442476e+00 3.34 -2.088420401e+00 -2.088420401e+00 3.36 -2.201440541e+00 -2.201440541e+00 3.38 -2.293055811e+00 -2.293055811e+00 3.40 -2.365644101e+00 -2.365644101e+00 3.42 -2.421493261e+00 -2.421493261e+00 3.44 -2.462533322e+00 -2.462533322e+00 3.46 -2.490486849e+00 -2.490486849e+00 3.48 -2.507012851e+00 -2.507012851e+00 3.50 -2.513569063e+00 -2.513569063e+00 3.52 -2.511193958e+00 -2.511193958e+00 3.54 -2.501110171e+00 -2.501110171e+00 3.56 -2.484290812e+00 -2.484290812e+00 3.58 -2.461637664e+00 -2.461637664e+00 3.60 -2.433984338e+00 -2.433984338e+00 3.62 -2.402076010e+00 -2.402076010e+00 3.64 -2.366584633e+00 -2.366584633e+00 3.66 -2.328098324e+00 -2.328098324e+00 3.68 -2.287138800e+00 -2.287138800e+00 3.70 -2.244173318e+00 -2.244173318e+00 3.72 -2.199615329e+00 -2.199615329e+00 3.74 -2.153829761e+00 -2.153829761e+00 3.76 -2.107137845e+00 -2.107137845e+00 3.78 -2.059821521e+00 -2.059821521e+00 3.80 -2.012102930e+00 -2.012102930e+00 3.82 -1.964213753e+00 -1.964213753e+00 3.84 -1.916354942e+00 -1.916354942e+00 3.86 -1.868686873e+00 -1.868686873e+00 3.88 -1.821347392e+00 -1.821347392e+00 3.90 -1.774454216e+00 -1.774454216e+00 3.92 -1.728103754e+00 -1.728103754e+00 3.94 -1.682380962e+00 -1.682380962e+00 3.96 -1.637357585e+00 -1.637357585e+00 3.98 -1.593091087e+00 -1.593091087e+00 4.00 -1.549626727e+00 -1.549626727e+00 4.02 -1.506999761e+00 -1.506999761e+00 4.04 -1.465467208e+00 -1.465467208e+00 4.06 -1.424797144e+00 -1.424797144e+00 4.08 -1.384971970e+00 -1.384971970e+00 4.10 -1.346006591e+00 -1.346006591e+00 4.12 -1.307909233e+00 -1.307909233e+00 4.14 -1.270682330e+00 -1.270682330e+00 4.16 -1.234323345e+00 -1.234323345e+00 4.18 -1.198825513e+00 -1.198825513e+00 4.20 -1.164178516e+00 -1.164178516e+00 4.22 -1.130369092e+00 -1.130369092e+00 4.24 -1.097381578e+00 -1.097381578e+00 4.26 -1.065198385e+00 -1.065198385e+00 4.28 -1.033800418e+00 -1.033800418e+00 4.30 -1.003167443e+00 -1.003167443e+00 4.32 -9.732918824e-01 -9.732918824e-01 4.34 -9.442360480e-01 -9.442360480e-01 4.36 -9.158584767e-01 -9.158584767e-01 4.38 -8.881405333e-01 -8.881405333e-01 4.40 -8.610631477e-01 -8.610631477e-01 4.42 -8.346069912e-01 -8.346069912e-01 4.44 -8.087469407e-01 -8.087469407e-01 4.46 -7.834636798e-01 -7.834636798e-01 4.48 -7.587455638e-01 -7.587455638e-01 4.50 -7.346601605e-01 -7.346601605e-01 4.52 -7.111139174e-01 -7.111139174e-01 4.54 -6.880550541e-01 -6.880550541e-01 4.56 -6.654698213e-01 -6.654698213e-01 4.58 -6.433446259e-01 -6.433446259e-01 4.60 -6.216661778e-01 -6.216661778e-01 4.62 -6.004214107e-01 -6.004214107e-01 4.64 -5.795962046e-01 -5.795962046e-01 4.66 -5.591813192e-01 -5.591813192e-01 4.68 -5.391659572e-01 -5.391659572e-01 4.70 -5.195402258e-01 -5.195402258e-01 4.72 -5.002952213e-01 -5.002952213e-01 4.74 -4.814230992e-01 -4.814230992e-01 4.76 -4.629171294e-01 -4.629171294e-01 4.78 -4.447717346e-01 -4.447717346e-01 4.80 -4.269825130e-01 -4.269825130e-01 4.82 -4.095462289e-01 -4.095462289e-01 4.84 -3.924603216e-01 -3.924603216e-01 4.86 -3.757244641e-01 -3.757244641e-01 4.88 -3.593388283e-01 -3.593388283e-01 4.90 -3.433046164e-01 -3.433046164e-01 4.92 -3.276239820e-01 -3.276239820e-01 4.94 -3.122999377e-01 -3.122999377e-01 4.96 -2.973360765e-01 -2.973360765e-01 4.98 -2.827360258e-01 -2.827360258e-01 5.00 -2.685045181e-01 -2.685045181e-01 5.02 -2.546483118e-01 -2.546483118e-01 5.04 -2.411728837e-01 -2.411728837e-01 5.06 -2.280838049e-01 -2.280838049e-01 5.08 -2.153865962e-01 -2.153865962e-01 5.10 -2.030865844e-01 -2.030865844e-01 5.12 -1.911887630e-01 -1.911887630e-01 5.14 -1.796976582e-01 -1.796976582e-01 5.16 -1.686172034e-01 -1.686172034e-01 5.18 -1.579506227e-01 -1.579506227e-01 5.20 -1.477003271e-01 -1.477003271e-01 5.22 -1.378678227e-01 -1.378678227e-01 5.24 -1.284536340e-01 -1.284536340e-01 5.26 -1.194572416e-01 -1.194572416e-01 5.28 -1.108770370e-01 -1.108770370e-01 5.30 -1.027102917e-01 -1.027102917e-01 5.32 -9.495314466e-02 -9.495314466e-02 5.34 -8.760060380e-02 -8.760060380e-02 5.36 -8.064656425e-02 -8.064656425e-02 5.38 -7.408384057e-02 -7.408384057e-02 5.40 -6.790421273e-02 -6.790421273e-02 5.42 -6.209848443e-02 -6.209848443e-02 5.44 -5.666730260e-02 -5.666730260e-02 5.46 -5.164380455e-02 -5.164380455e-02 5.48 -4.695249658e-02 -4.695249658e-02 5.50 -4.258199270e-02 -4.258199270e-02 5.52 -3.852031875e-02 -3.852031875e-02 5.54 -3.475496157e-02 -3.475496157e-02 5.56 -3.127297711e-02 -3.127297711e-02 5.58 -2.806109761e-02 -2.806109761e-02 5.60 -2.510583662e-02 -2.510583662e-02 5.62 -2.239359026e-02 -2.239359026e-02 5.64 -1.991073384e-02 -1.991073384e-02 5.66 -1.764371263e-02 -1.764371263e-02 5.68 -1.557912609e-02 -1.557912609e-02 5.70 -1.370380477e-02 -1.370380477e-02 5.72 -1.200487954e-02 -1.200487954e-02 5.74 -1.046984265e-02 -1.046984265e-02 5.76 -9.086600644e-03 -9.086600644e-03 5.78 -7.843518908e-03 -7.843518908e-03 5.80 -6.729458196e-03 -6.729458196e-03 5.82 -5.733803182e-03 -5.733803182e-03 5.84 -4.846483498e-03 -4.846483498e-03 5.86 -4.057987657e-03 -4.057987657e-03 5.88 -3.359370364e-03 -3.359370364e-03 5.90 -2.742253790e-03 -2.742253790e-03 5.92 -2.198823395e-03 -2.198823395e-03 5.94 -1.721818929e-03 -1.721818929e-03 5.96 -1.304521233e-03 -1.304521233e-03 5.98 -9.407354738e-04 -9.407354738e-04 6.00 -6.247714120e-04 -6.247714120e-04