# 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 = ClId2Rb # 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 4.071272999e+06 4.071272999e+06 1.42 3.285094197e+06 nan 1.44 2.658558936e+06 2.658558936e+06 1.46 2.157689599e+06 2.157689599e+06 1.48 1.756065418e+06 1.756065418e+06 1.50 1.433070844e+06 1.433070844e+06 1.52 1.172566493e+06 1.172566493e+06 1.54 9.618751786e+05 9.618751786e+05 1.56 7.910089250e+05 7.910089250e+05 1.58 6.520732818e+05 6.520732818e+05 1.60 5.388102119e+05 5.388102119e+05 1.62 4.462444159e+05 4.462444159e+05 1.64 3.704087589e+05 3.704087589e+05 1.66 3.081315337e+05 3.081315337e+05 1.68 2.568700676e+05 2.568700676e+05 1.70 2.145803043e+05 2.145803043e+05 1.72 1.796149504e+05 1.796149504e+05 1.74 1.506432998e+05 1.506432998e+05 1.76 1.265874225e+05 1.265874225e+05 1.78 1.065723016e+05 1.065723016e+05 1.80 8.988586081e+04 8.988586081e+04 1.82 7.594737293e+04 7.594737293e+04 1.84 6.428204726e+04 6.428204726e+04 1.86 5.450097826e+04 5.450097826e+04 1.88 4.628492417e+04 4.628492417e+04 1.90 3.937123710e+04 3.937123710e+04 1.92 3.354331011e+04 3.354331011e+04 1.94 2.862228165e+04 2.862228165e+04 1.96 2.446013290e+04 2.446013290e+04 1.98 2.093412513e+04 2.093412513e+04 2.00 1.794232382e+04 1.794232382e+04 2.02 1.539982392e+04 1.539982392e+04 2.04 1.323587141e+04 1.323587141e+04 2.06 1.139137029e+04 1.139137029e+04 2.08 9.816880328e+03 9.816880328e+03 2.10 8.470966595e+03 8.470966595e+03 2.12 7.318848749e+03 7.318848749e+03 2.14 6.331275842e+03 6.331275842e+03 2.16 5.483621392e+03 5.483621392e+03 2.18 4.755107270e+03 4.755107270e+03 2.20 4.128187447e+03 4.128187447e+03 2.22 3.588018566e+03 3.588018566e+03 2.24 3.122032410e+03 3.122032410e+03 2.26 2.719560321e+03 2.719560321e+03 2.28 2.371525784e+03 2.371525784e+03 2.30 2.070217809e+03 2.070217809e+03 2.32 1.809066650e+03 1.809066650e+03 2.34 1.582469973e+03 1.582469973e+03 2.36 1.385638575e+03 1.385638575e+03 2.38 1.214478284e+03 1.214478284e+03 2.40 1.065483493e+03 1.065483493e+03 2.42 9.356548897e+02 9.356548897e+02 2.44 8.224054321e+02 8.224054321e+02 2.46 7.235179893e+02 7.235179893e+02 2.48 6.370856071e+02 6.370856071e+02 2.50 5.614658620e+02 5.614658620e+02 2.52 4.952424117e+02 4.952424117e+02 2.54 4.371928054e+02 4.371928054e+02 2.56 3.862609410e+02 3.862609410e+02 2.58 3.415353502e+02 3.415353502e+02 2.60 3.022221006e+02 3.022221006e+02 2.62 2.676361190e+02 2.676361190e+02 2.64 2.371839126e+02 2.371839126e+02 2.66 2.103472979e+02 2.103472979e+02 2.68 1.866772812e+02 1.866772812e+02 2.70 1.657831064e+02 1.657831064e+02 2.72 1.473244370e+02 1.473244370e+02 2.74 1.310045751e+02 1.310045751e+02 2.76 1.165646077e+02 1.165646077e+02 2.78 1.037773837e+02 1.037773837e+02 2.80 9.244648490e+01 9.244648490e+01 2.82 8.239882970e+01 8.239882970e+01 2.84 7.348267279e+01 7.348267279e+01 2.86 6.556453345e+01 6.556453345e+01 2.88 5.852882741e+01 5.852882741e+01 2.90 5.227311269e+01 5.227311269e+01 2.92 4.670856250e+01 4.670856250e+01 2.94 4.175426277e+01 4.175426277e+01 2.96 3.734048280e+01 3.734048280e+01 2.98 3.340576700e+01 3.340576700e+01 3.00 2.989590620e+01 2.989590620e+01 3.02 2.676304372e+01 2.676304372e+01 3.04 2.396489807e+01 2.396489807e+01 3.06 2.146408648e+01 2.146408648e+01 3.08 1.922753575e+01 1.922753575e+01 3.10 1.722596858e+01 1.722596858e+01 3.12 1.543347563e+01 1.543347563e+01 3.14 1.382707336e+01 1.382707336e+01 3.16 1.238639881e+01 1.238639881e+01 3.18 1.109328872e+01 1.109328872e+01 3.20 9.931742932e+00 9.931742932e+00 3.22 8.887704739e+00 8.887704739e+00 3.24 7.948572424e+00 7.948572424e+00 3.26 7.103168529e+00 7.103168529e+00 3.28 6.341579227e+00 6.341579227e+00 3.30 5.655002508e+00 5.655002508e+00 3.32 5.035932949e+00 5.035932949e+00 3.34 4.477037965e+00 4.477037965e+00 3.36 3.972199976e+00 3.972199976e+00 3.38 3.515951695e+00 3.515951695e+00 3.40 3.103420481e+00 3.103420481e+00 3.42 2.730261567e+00 2.730261567e+00 3.44 2.392608757e+00 2.392608757e+00 3.46 2.087143844e+00 2.087143844e+00 3.48 1.810577818e+00 1.810577818e+00 3.50 1.560135092e+00 1.560135092e+00 3.52 1.333326954e+00 1.333326954e+00 3.54 1.127901965e+00 1.127901965e+00 3.56 9.418370053e-01 9.418370053e-01 3.58 7.733064042e-01 7.733064042e-01 3.60 6.206595606e-01 6.206595606e-01 3.62 4.824021447e-01 4.824021447e-01 3.64 3.566664460e-01 3.566664460e-01 3.66 2.425706541e-01 2.425706541e-01 3.68 1.391770433e-01 1.391770433e-01 3.70 4.562264539e-02 4.562264539e-02 3.72 -3.902871096e-02 -3.902871096e-02 3.74 -1.156451608e-01 -1.156451608e-01 3.76 -1.850134713e-01 -1.850134713e-01 3.78 -2.478455560e-01 -2.478455560e-01 3.80 -3.047849695e-01 -3.047849695e-01 3.82 -3.564130601e-01 -3.564130601e-01 3.84 -4.032544879e-01 -4.032544879e-01 3.86 -4.457821871e-01 -4.457821871e-01 3.88 -4.844218440e-01 -4.844218440e-01 3.90 -5.195559563e-01 -5.195559563e-01 3.92 -5.515275304e-01 -5.515275304e-01 3.94 -5.806271148e-01 -5.806271148e-01 3.96 -6.071102005e-01 -6.071102005e-01 3.98 -6.312635930e-01 -6.312635930e-01 4.00 -6.533026962e-01 -6.533026962e-01 4.02 -6.734182186e-01 -6.734182186e-01 4.04 -6.920089356e-01 -6.920089356e-01 4.06 -7.089717149e-01 -7.089717149e-01 4.08 -7.244078257e-01 -7.244078257e-01 4.10 -7.384365289e-01 -7.384365289e-01 4.12 -7.511695409e-01 -7.511695409e-01 4.14 -7.627009548e-01 -7.627009548e-01 4.16 -7.731120657e-01 -7.731120657e-01 4.18 -7.824737154e-01 -7.824737154e-01 4.20 -7.908477819e-01 -7.908477819e-01 4.22 -7.982885294e-01 -7.982885294e-01 4.24 -8.048438185e-01 -8.048438185e-01 4.26 -8.105561787e-01 -8.105561787e-01 4.28 -8.154637458e-01 -8.154637458e-01 4.30 -8.196010716e-01 -8.196010716e-01 4.32 -8.229998105e-01 -8.229998105e-01 4.34 -8.256892937e-01 -8.256892937e-01 4.36 -8.276969994e-01 -8.276969994e-01 4.38 -8.290489290e-01 -8.290489290e-01 4.40 -8.297699015e-01 -8.297699015e-01 4.42 -8.298837753e-01 -8.298837753e-01 4.44 -8.294134119e-01 -8.294134119e-01 4.46 -8.283742373e-01 -8.283742373e-01 4.48 -8.267961081e-01 -8.267961081e-01 4.50 -8.249207168e-01 -8.249207168e-01 4.52 -8.225788949e-01 -8.225788949e-01 4.54 -8.197048694e-01 -8.197048694e-01 4.56 -8.163273572e-01 -8.163273572e-01 4.58 -8.124730970e-01 -8.124730970e-01 4.60 -8.081669790e-01 -8.081669790e-01 4.62 -8.034320768e-01 -8.034320768e-01 4.64 -7.982891869e-01 -7.982891869e-01 4.66 -7.927593498e-01 -7.927593498e-01 4.68 -7.868612280e-01 -7.868612280e-01 4.70 -7.806122033e-01 -7.806122033e-01 4.72 -7.740284776e-01 -7.740284776e-01 4.74 -7.671251720e-01 -7.671251720e-01 4.76 -7.599164224e-01 -7.599164224e-01 4.78 -7.524154730e-01 -7.524154730e-01 4.80 -7.446347665e-01 -7.446347665e-01 4.82 -7.365860324e-01 -7.365860324e-01 4.84 -7.282803712e-01 -7.282803712e-01 4.86 -7.197283365e-01 -7.197283365e-01 4.88 -7.109400128e-01 -7.109400128e-01 4.90 -7.019250897e-01 -7.019250897e-01 4.92 -6.926929325e-01 -6.926929325e-01 4.94 -6.832764749e-01 -6.832764749e-01 4.96 -6.736696828e-01 -6.736696828e-01 4.98 -6.638664933e-01 -6.638664933e-01 5.00 -6.538770248e-01 -6.538770248e-01 5.02 -6.437104855e-01 -6.437104855e-01 5.04 -6.333760113e-01 -6.333760113e-01 5.06 -6.228827055e-01 -6.228827055e-01 5.08 -6.122396727e-01 -6.122396727e-01 5.10 -6.014560468e-01 -6.014560468e-01 5.12 -5.905410127e-01 -5.905410127e-01 5.14 -5.795038228e-01 -5.795038228e-01 5.16 -5.683538083e-01 -5.683538083e-01 5.18 -5.570983179e-01 -5.570983179e-01 5.20 -5.457470424e-01 -5.457470424e-01 5.22 -5.343120302e-01 -5.343120302e-01 5.24 -5.228028903e-01 -5.228028903e-01 5.26 -5.112293089e-01 -5.112293089e-01 5.28 -4.996010393e-01 -4.996010393e-01 5.30 -4.879278901e-01 -4.879278901e-01 5.32 -4.762197118e-01 -4.762197118e-01 5.34 -4.644863834e-01 -4.644863834e-01 5.36 -4.527377991e-01 -4.527377991e-01 5.38 -4.409838544e-01 -4.409838544e-01 5.40 -4.292344339e-01 -4.292344339e-01 5.42 -4.174993991e-01 -4.174993991e-01 5.44 -4.057885778e-01 -4.057885778e-01 5.46 -3.941117542e-01 -3.941117542e-01 5.48 -3.824786607e-01 -3.824786607e-01 5.50 -3.708989698e-01 -3.708989698e-01 5.52 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