# 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 = ClIdNa2 # 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 6.683793863e+03 6.683793863e+03 1.32 nan nan 1.34 5.000741331e+03 5.000741331e+03 1.36 4.339884741e+03 4.339884741e+03 1.38 3.774304323e+03 3.774304323e+03 1.40 3.289224386e+03 3.289224386e+03 1.42 2.872123238e+03 2.872123238e+03 1.44 2.512739407e+03 2.512739407e+03 1.46 2.202522364e+03 2.202522364e+03 1.48 1.934235095e+03 1.934235095e+03 1.50 1.701601641e+03 1.701601641e+03 1.52 1.499460566e+03 1.499460566e+03 1.54 1.323682977e+03 1.323682977e+03 1.56 1.170379800e+03 1.170379800e+03 1.58 1.036438055e+03 1.036438055e+03 1.60 9.192382760e+02 9.192382760e+02 1.62 8.164969266e+02 8.164969266e+02 1.64 7.262677081e+02 7.262677081e+02 1.66 6.468941076e+02 6.468941076e+02 1.68 5.770093171e+02 5.770093171e+02 1.70 5.153293393e+02 5.153293393e+02 1.72 4.608226493e+02 4.608226493e+02 1.74 4.126054507e+02 4.126054507e+02 1.76 3.698722184e+02 3.698722184e+02 1.78 3.319320678e+02 3.319320678e+02 1.80 2.981943677e+02 2.981943677e+02 1.82 2.681519954e+02 2.681519954e+02 1.84 2.413622005e+02 2.413622005e+02 1.86 2.174677390e+02 2.174677390e+02 1.88 1.961147831e+02 1.961147831e+02 1.90 1.770063960e+02 1.770063960e+02 1.92 1.598850866e+02 1.598850866e+02 1.94 1.445269534e+02 1.445269534e+02 1.96 1.307328935e+02 1.307328935e+02 1.98 1.183415933e+02 1.183415933e+02 2.00 1.071956563e+02 1.071956563e+02 2.02 9.715430974e+01 9.715430974e+01 2.04 8.809990994e+01 8.809990994e+01 2.06 7.992682467e+01 7.992682467e+01 2.08 7.254093036e+01 7.254093036e+01 2.10 6.585944430e+01 6.585944430e+01 2.12 5.981109701e+01 5.981109701e+01 2.14 5.433507265e+01 5.433507265e+01 2.16 4.936800782e+01 4.936800782e+01 2.18 4.485837097e+01 4.485837097e+01 2.20 4.076052500e+01 4.076052500e+01 2.22 3.703333318e+01 3.703333318e+01 2.24 3.364257911e+01 3.364257911e+01 2.26 3.055409995e+01 3.055409995e+01 2.28 2.773777499e+01 2.773777499e+01 2.30 2.516649170e+01 2.516649170e+01 2.32 2.281802661e+01 2.281802661e+01 2.34 2.066979190e+01 2.066979190e+01 2.36 1.870325241e+01 1.870325241e+01 2.38 1.690154107e+01 1.690154107e+01 2.40 1.524945328e+01 1.524945328e+01 2.42 1.373339396e+01 1.373339396e+01 2.44 1.234120787e+01 1.234120787e+01 2.46 1.106202335e+01 1.106202335e+01 2.48 9.885989191e+00 9.885989191e+00 2.50 8.804405430e+00 8.804405430e+00 2.52 7.809272914e+00 7.809272914e+00 2.54 6.894151731e+00 6.894151731e+00 2.56 6.052486422e+00 6.052486422e+00 2.58 5.279072613e+00 5.279072613e+00 2.60 4.567601125e+00 4.567601125e+00 2.62 3.913450240e+00 3.913450240e+00 2.64 3.312499072e+00 3.312499072e+00 2.66 2.760664205e+00 2.760664205e+00 2.68 2.254425439e+00 2.254425439e+00 2.70 1.789823990e+00 1.789823990e+00 2.72 1.363941647e+00 1.363941647e+00 2.74 9.745297921e-01 9.745297921e-01 2.76 6.188520896e-01 6.188520896e-01 2.78 2.943862659e-01 2.943862659e-01 2.80 -1.207685196e-03 -1.207685196e-03 2.82 -2.701416682e-01 -2.701416682e-01 2.84 -5.143228256e-01 -5.143228256e-01 2.86 -7.357501011e-01 -7.357501011e-01 2.88 -9.359430157e-01 -9.359430157e-01 2.90 -1.116510544e+00 -1.116510544e+00 2.92 -1.278874603e+00 -1.278874603e+00 2.94 -1.425212618e+00 -1.425212618e+00 2.96 -1.556099435e+00 -1.556099435e+00 2.98 -1.672627050e+00 -1.672627050e+00 3.00 -1.775913587e+00 -1.775913587e+00 3.02 -1.866990197e+00 -1.866990197e+00 3.04 -1.946687157e+00 -1.946687157e+00 3.06 -2.015998972e+00 -2.015998972e+00 3.08 -2.075757248e+00 -2.075757248e+00 3.10 -2.126690406e+00 -2.126690406e+00 3.12 -2.169466404e+00 -2.169466404e+00 3.14 -2.204697708e+00 -2.204697708e+00 3.16 -2.232946292e+00 -2.232946292e+00 3.18 -2.254764065e+00 -2.254764065e+00 3.20 -2.270624595e+00 -2.270624595e+00 3.22 -2.280911869e+00 -2.280911869e+00 3.24 -2.286088187e+00 -2.286088187e+00 3.26 -2.286550410e+00 -2.286550410e+00 3.28 -2.282589529e+00 -2.282589529e+00 3.30 -2.274530066e+00 -2.274530066e+00 3.32 -2.262698314e+00 -2.262698314e+00 3.34 -2.247402602e+00 -2.247402602e+00 3.36 -2.228936520e+00 -2.228936520e+00 3.38 -2.207580389e+00 -2.207580389e+00 3.40 -2.183602306e+00 -2.183602306e+00 3.42 -2.157258788e+00 -2.157258788e+00 3.44 -2.128795112e+00 -2.128795112e+00 3.46 -2.098445691e+00 -2.098445691e+00 3.48 -2.066548242e+00 -2.066548242e+00 3.50 -2.033348930e+00 -2.033348930e+00 3.52 -1.998827689e+00 -1.998827689e+00 3.54 -1.963188631e+00 -1.963188631e+00 3.56 -1.926620216e+00 -1.926620216e+00 3.58 -1.889296028e+00 -1.889296028e+00 3.60 -1.851375769e+00 -1.851375769e+00 3.62 -1.813005752e+00 -1.813005752e+00 3.64 -1.774319471e+00 -1.774319471e+00 3.66 -1.735438250e+00 -1.735438250e+00 3.68 -1.696471945e+00 -1.696471945e+00 3.70 -1.657519692e+00 -1.657519692e+00 3.72 -1.618669473e+00 -1.618669473e+00 3.74 -1.580002066e+00 -1.580002066e+00 3.76 -1.541589700e+00 -1.541589700e+00 3.78 -1.503496140e+00 -1.503496140e+00 3.80 -1.465778092e+00 -1.465778092e+00 3.82 -1.428485814e+00 -1.428485814e+00 3.84 -1.391663672e+00 -1.391663672e+00 3.86 -1.355350624e+00 -1.355350624e+00 3.88 -1.319580658e+00 -1.319580658e+00 3.90 -1.284383158e+00 -1.284383158e+00 3.92 -1.249781441e+00 -1.249781441e+00 3.94 -1.215797411e+00 -1.215797411e+00 3.96 -1.182472591e+00 -1.182472591e+00 3.98 -1.149895561e+00 -1.149895561e+00 4.00 -1.117962450e+00 -1.117962450e+00 4.02 -1.086677167e+00 -1.086677167e+00 4.04 -1.056278218e+00 -1.056278218e+00 4.06 -1.026519811e+00 -1.026519811e+00 4.08 -9.973745718e-01 -9.973745718e-01 4.10 -9.688510403e-01 -9.688510403e-01 4.12 -9.409539697e-01 -9.409539697e-01 4.14 -9.136847511e-01 -9.136847511e-01 4.16 -8.870418264e-01 -8.870418264e-01 4.18 -8.610210843e-01 -8.610210843e-01 4.20 -8.356162342e-01 -8.356162342e-01 4.22 -8.108191525e-01 -8.108191525e-01 4.24 -7.866201987e-01 -7.866201987e-01 4.26 -7.630084990e-01 -7.630084990e-01 4.28 -7.399721965e-01 -7.399721965e-01 4.30 -7.174986687e-01 -7.174986687e-01 4.32 -6.955747134e-01 -6.955747134e-01 4.34 -6.741867048e-01 -6.741867048e-01 4.36 -6.533207240e-01 -6.533207240e-01 4.38 -6.329626645e-01 -6.329626645e-01 4.40 -6.130983201e-01 -6.130983201e-01 4.42 -5.937134545e-01 -5.937134545e-01 4.44 -5.747938604e-01 -5.747938604e-01 4.46 -5.563254086e-01 -5.563254086e-01 4.48 -5.382940914e-01 -5.382940914e-01 4.50 -5.207727678e-01 -5.207727678e-01 4.52 -5.036729419e-01 -5.036729419e-01 4.54 -4.869476003e-01 -4.869476003e-01 4.56 -4.705864027e-01 -4.705864027e-01 4.58 -4.545830123e-01 -4.545830123e-01 4.60 -4.389254875e-01 -4.389254875e-01 4.62 -4.236039705e-01 -4.236039705e-01 4.64 -4.086077590e-01 -4.086077590e-01 4.66 -3.939290610e-01 -3.939290610e-01 4.68 -3.795588889e-01 -3.795588889e-01 4.70 -3.654886921e-01 -3.654886921e-01 4.72 -3.517104513e-01 -3.517104513e-01 4.74 -3.382167643e-01 -3.382167643e-01 4.76 -3.250009219e-01 -3.250009219e-01 4.78 -3.120569723e-01 -3.120569723e-01 4.80 -2.993797736e-01 -2.993797736e-01 4.82 -2.869650329e-01 -2.869650329e-01 4.84 -2.748093312e-01 -2.748093312e-01 4.86 -2.629101332e-01 -2.629101332e-01 4.88 -2.513278005e-01 -2.513278005e-01 4.90 -2.401264450e-01 -2.401264450e-01 4.92 -2.291540324e-01 -2.291540324e-01 4.94 -2.184140486e-01 -2.184140486e-01 4.96 -2.079103252e-01 -2.079103252e-01 4.98 -1.976468206e-01 -1.976468206e-01 5.00 -1.876288606e-01 -1.876288606e-01 5.02 -1.778614152e-01 -1.778614152e-01 5.04 -1.683496307e-01 -1.683496307e-01 5.06 -1.590987352e-01 -1.590987352e-01 5.08 -1.501139380e-01 -1.501139380e-01 5.10 -1.414003282e-01 -1.414003282e-01 5.12 -1.329627710e-01 -1.329627710e-01 5.14 -1.248058060e-01 -1.248058060e-01 5.16 -1.169335495e-01 -1.169335495e-01 5.18 -1.093496011e-01 -1.093496011e-01 5.20 -1.020569582e-01 -1.020569582e-01 5.22 -9.505793829e-02 -9.505793829e-02 5.24 -8.835411260e-02 -8.835411260e-02 5.26 -8.194624932e-02 -8.194624932e-02 5.28 -7.583426984e-02 -7.583426984e-02 5.30 -7.001721712e-02 -7.001721712e-02 5.32 -6.449323709e-02 -6.449323709e-02 5.34 -5.925957293e-02 -5.925957293e-02 5.36 -5.431257211e-02 -5.431257211e-02 5.38 -4.964770563e-02 -4.964770563e-02 5.40 -4.525959888e-02 -4.525959888e-02 5.42 -4.114207316e-02 -4.114207316e-02 5.44 -3.728819684e-02 -3.728819684e-02 5.46 -3.369034494e-02 -3.369034494e-02 5.48 -3.034026582e-02 -3.034026582e-02 5.50 -2.722915361e-02 -2.722915361e-02 5.52 -2.434772498e-02 -2.434772498e-02 5.54 -2.168629881e-02 -2.168629881e-02 5.56 -1.923487734e-02 -1.923487734e-02 5.58 -1.698322756e-02 -1.698322756e-02 5.60 -1.496502952e-02 -1.496502952e-02 5.62 -1.327950197e-02 -1.327950197e-02 5.64 -1.173899630e-02 -1.173899630e-02 5.66 -1.033532515e-02 -1.033532515e-02 5.68 -9.060288156e-03 -9.060288156e-03 5.70 -7.905707007e-03 -7.905707007e-03 5.72 -6.863490640e-03 -6.863490640e-03 5.74 -5.925693748e-03 -5.925693748e-03 5.76 -5.084568287e-03 -5.084568287e-03 5.78 -4.332607943e-03 -4.332607943e-03 5.80 -3.662585612e-03 -3.662585612e-03 5.82 -3.067584040e-03 -3.067584040e-03 5.84 -2.541019915e-03 -2.541019915e-03 5.86 -2.076661723e-03 -2.076661723e-03 5.88 -1.668641820e-03 -1.668641820e-03 5.90 -1.311463156e-03 -1.311463156e-03 5.92 -1.000001177e-03 -1.000001177e-03 5.94 -7.295014293e-04 -7.295014293e-04 5.96 -4.955733981e-04 -4.955733981e-04 5.98 -2.941811262e-04 -2.941811262e-04 6.00 -1.216311341e-04 -1.216311341e-04