# 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 = ClK2Li # 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 1.370929692e+05 1.370929692e+05 1.30 1.127195853e+05 1.127195853e+05 1.32 9.295128309e+04 9.295128309e+04 1.34 7.686777691e+04 7.686777691e+04 1.36 6.374226717e+04 6.374226717e+04 1.38 5.299920017e+04 5.299920017e+04 1.40 4.418098642e+04 4.418098642e+04 1.42 3.692253903e+04 3.692253903e+04 1.44 3.093210028e+04 3.093210028e+04 1.46 2.597496508e+04 2.597496508e+04 1.48 2.186253140e+04 2.186253140e+04 1.50 1.844251711e+04 1.844251711e+04 1.52 1.559134476e+04 1.559134476e+04 1.54 1.320884120e+04 1.320884120e+04 1.56 1.121354710e+04 1.121354710e+04 1.58 9.538711631e+03 9.538711631e+03 1.60 8.129839765e+03 8.129839765e+03 1.62 6.942246415e+03 6.942246415e+03 1.64 5.939150711e+03 5.939150711e+03 1.66 5.090133389e+03 5.090133389e+03 1.68 4.370130088e+03 4.370130088e+03 1.70 3.758384847e+03 3.758384847e+03 1.72 3.237691292e+03 3.237691292e+03 1.74 2.793643740e+03 2.793643740e+03 1.76 2.414301879e+03 2.414301879e+03 1.78 2.089676408e+03 2.089676408e+03 1.80 1.811409808e+03 1.811409808e+03 1.82 1.572496861e+03 1.572496861e+03 1.84 1.367032555e+03 1.367032555e+03 1.86 1.190056159e+03 1.190056159e+03 1.88 1.037385026e+03 1.037385026e+03 1.90 9.054850839e+02 9.054850839e+02 1.92 7.913735632e+02 7.913735632e+02 1.94 6.925157861e+02 6.925157861e+02 1.96 6.067359030e+02 6.067359030e+02 1.98 5.322020782e+02 5.322020782e+02 2.00 4.673528162e+02 4.673528162e+02 2.02 4.108551068e+02 4.108551068e+02 2.04 3.615692369e+02 3.615692369e+02 2.06 3.185211645e+02 3.185211645e+02 2.08 2.808840707e+02 2.808840707e+02 2.10 2.479265098e+02 2.479265098e+02 2.12 2.190314137e+02 2.190314137e+02 2.14 1.936679156e+02 1.936679156e+02 2.16 1.713781566e+02 1.713781566e+02 2.18 1.517669626e+02 1.517669626e+02 2.20 1.344930687e+02 1.344930687e+02 2.22 1.192618852e+02 1.192618852e+02 2.24 1.058175138e+02 1.058175138e+02 2.26 9.394031300e+01 9.394031300e+01 2.28 8.343435347e+01 8.343435347e+01 2.30 7.413208705e+01 7.413208705e+01 2.32 6.588757306e+01 6.588757306e+01 2.34 5.857264566e+01 5.857264566e+01 2.36 5.207768554e+01 5.207768554e+01 2.38 4.630577246e+01 4.630577246e+01 2.40 4.117203715e+01 4.117203715e+01 2.42 3.660218512e+01 3.660218512e+01 2.44 3.253109161e+01 3.253109161e+01 2.46 2.890160904e+01 2.890160904e+01 2.48 2.566354278e+01 2.566354278e+01 2.50 2.277448495e+01 2.277448495e+01 2.52 2.019363719e+01 2.019363719e+01 2.54 1.788656648e+01 1.788656648e+01 2.56 1.582311429e+01 1.582311429e+01 2.58 1.397663843e+01 1.397663843e+01 2.60 1.232357669e+01 1.232357669e+01 2.62 1.084264090e+01 1.084264090e+01 2.64 9.515772480e+00 9.515772480e+00 2.66 8.326684352e+00 8.326684352e+00 2.68 7.260940357e+00 7.260940357e+00 2.70 6.305187781e+00 6.305187781e+00 2.72 5.447952139e+00 5.447952139e+00 2.74 4.678886106e+00 4.678886106e+00 2.76 3.988866532e+00 3.988866532e+00 2.78 3.369915709e+00 3.369915709e+00 2.80 2.814709315e+00 2.814709315e+00 2.82 2.316690853e+00 2.316690853e+00 2.84 1.870259505e+00 1.870259505e+00 2.86 1.469548684e+00 1.469548684e+00 2.88 1.110278487e+00 1.110278487e+00 2.90 7.883045333e-01 7.883045333e-01 2.92 4.998808917e-01 4.998808917e-01 2.94 2.416612018e-01 2.416612018e-01 2.96 1.065641949e-02 1.065641949e-02 2.98 -1.958004044e-01 -1.958004044e-01 3.00 -3.801228329e-01 -3.801228329e-01 3.02 -5.444231776e-01 -5.444231776e-01 3.04 -6.905865509e-01 -6.905865509e-01 3.06 -8.203402107e-01 -8.203402107e-01 3.08 -9.352183715e-01 -9.352183715e-01 3.10 -1.036526003e+00 -1.036526003e+00 3.12 -1.125488705e+00 -1.125488705e+00 3.14 -1.203207345e+00 -1.203207345e+00 3.16 -1.270673268e+00 -1.270673268e+00 3.18 -1.328781957e+00 -1.328781957e+00 3.20 -1.378345216e+00 -1.378345216e+00 3.22 -1.420101979e+00 -1.420101979e+00 3.24 -1.454727817e+00 -1.454727817e+00 3.26 -1.482843211e+00 -1.482843211e+00 3.28 -1.505009357e+00 -1.505009357e+00 3.30 -1.521766616e+00 -1.521766616e+00 3.32 -1.533613028e+00 -1.533613028e+00 3.34 -1.541009081e+00 -1.541009081e+00 3.36 -1.544385884e+00 -1.544385884e+00 3.38 -1.544137932e+00 -1.544137932e+00 3.40 -1.540646471e+00 -1.540646471e+00 3.42 -1.534281762e+00 -1.534281762e+00 3.44 -1.525717400e+00 -1.525717400e+00 3.46 -1.514853763e+00 -1.514853763e+00 3.48 -1.502000505e+00 -1.502000505e+00 3.50 -1.487428042e+00 -1.487428042e+00 3.52 -1.471381848e+00 -1.471381848e+00 3.54 -1.454165830e+00 -1.454165830e+00 3.56 -1.435932302e+00 -1.435932302e+00 3.58 -1.416848784e+00 -1.416848784e+00 3.60 -1.397090687e+00 -1.397090687e+00 3.62 -1.376812876e+00 -1.376812876e+00 3.64 -1.356150695e+00 -1.356150695e+00 3.66 -1.335221119e+00 -1.335221119e+00 3.68 -1.314124022e+00 -1.314124022e+00 3.70 -1.292943538e+00 -1.292943538e+00 3.72 -1.271830077e+00 -1.271830077e+00 3.74 -1.250763895e+00 -1.250763895e+00 3.76 -1.229769654e+00 -1.229769654e+00 3.78 -1.208885737e+00 -1.208885737e+00 3.80 -1.188141650e+00 -1.188141650e+00 3.82 -1.167559396e+00 -1.167559396e+00 3.84 -1.147154745e+00 -1.147154745e+00 3.86 -1.126938406e+00 -1.126938406e+00 3.88 -1.106917066e+00 -1.106917066e+00 3.90 -1.087118314e+00 -1.087118314e+00 3.92 -1.067645558e+00 -1.067645558e+00 3.94 -1.048347852e+00 -1.048347852e+00 3.96 -1.029226761e+00 -1.029226761e+00 3.98 -1.010283136e+00 -1.010283136e+00 4.00 -9.915169598e-01 -9.915169598e-01 4.02 -9.729278252e-01 -9.729278252e-01 4.04 -9.547458251e-01 -9.547458251e-01 4.06 -9.367197951e-01 -9.367197951e-01 4.08 -9.188198547e-01 -9.188198547e-01 4.10 -9.010546924e-01 -9.010546924e-01 4.12 -8.834316235e-01 -8.834316235e-01 4.14 -8.659567493e-01 -8.659567493e-01 4.16 -8.486350971e-01 -8.486350971e-01 4.18 -8.314707418e-01 -8.314707418e-01 4.20 -8.144669129e-01 -8.144669129e-01 4.22 -7.976260883e-01 -7.976260883e-01 4.24 -7.809500770e-01 -7.809500770e-01 4.26 -7.644400936e-01 -7.644400936e-01 4.28 -7.480968254e-01 -7.480968254e-01 4.30 -7.319204937e-01 -7.319204937e-01 4.32 -7.159243995e-01 -7.159243995e-01 4.34 -7.001918926e-01 -7.001918926e-01 4.36 -6.846026700e-01 -6.846026700e-01 4.38 -6.691591277e-01 -6.691591277e-01 4.40 -6.538629847e-01 -6.538629847e-01 4.42 -6.387153912e-01 -6.387153912e-01 4.44 -6.237175871e-01 -6.237175871e-01 4.46 -6.088698729e-01 -6.088698729e-01 4.48 -5.941715026e-01 -5.941715026e-01 4.50 -5.796222806e-01 -5.796222806e-01 4.52 -5.652218732e-01 -5.652218732e-01 4.54 -5.509698801e-01 -5.509698801e-01 4.56 -5.368659016e-01 -5.368659016e-01 4.58 -5.229095988e-01 -5.229095988e-01 4.60 -5.091007485e-01 -5.091007485e-01 4.62 -4.954389692e-01 -4.954389692e-01 4.64 -4.819217213e-01 -4.819217213e-01 4.66 -4.685528582e-01 -4.685528582e-01 4.68 -4.553329923e-01 -4.553329923e-01 4.70 -4.422630327e-01 -4.422630327e-01 4.72 -4.293442006e-01 -4.293442006e-01 4.74 -4.165780388e-01 -4.165780388e-01 4.76 -4.039664143e-01 -4.039664143e-01 4.78 -3.915115164e-01 -3.915115164e-01 4.80 -3.792158475e-01 -3.792158475e-01 4.82 -3.670822061e-01 -3.670822061e-01 4.84 -3.551135369e-01 -3.551135369e-01 4.86 -3.433133434e-01 -3.433133434e-01 4.88 -3.316851982e-01 -3.316851982e-01 4.90 -3.202328758e-01 -3.202328758e-01 4.92 -3.089603188e-01 -3.089603188e-01 4.94 -2.978716020e-01 -2.978716020e-01 4.96 -2.869708952e-01 -2.869708952e-01 4.98 -2.762624236e-01 -2.762624236e-01 5.00 -2.657504275e-01 -2.657504275e-01 5.02 -2.554391223e-01 -2.554391223e-01 5.04 -2.453326581e-01 -2.453326581e-01 5.06 -2.354350792e-01 -2.354350792e-01 5.08 -2.257502862e-01 -2.257502862e-01 5.10 -2.162819979e-01 -2.162819979e-01 5.12 -2.070337163e-01 -2.070337163e-01 5.14 -1.980086928e-01 -1.980086928e-01 5.16 -1.892098975e-01 -1.892098975e-01 5.18 -1.806400926e-01 -1.806400926e-01 5.20 -1.723017227e-01 -1.723017227e-01 5.22 -1.641964686e-01 -1.641964686e-01 5.24 -1.563259320e-01 -1.563259320e-01 5.26 -1.486913220e-01 -1.486913220e-01 5.28 -1.412934427e-01 -1.412934427e-01 5.30 -1.341326842e-01 -1.341326842e-01 5.32 -1.272090179e-01 -1.272090179e-01 5.34 -1.205219933e-01 -1.205219933e-01 5.36 -1.140707398e-01 -1.140707398e-01 5.38 -1.078539703e-01 -1.078539703e-01 5.40 -1.018699882e-01 -1.018699882e-01 5.42 -9.611669726e-02 -9.611669726e-02 5.44 -9.060230694e-02 -9.060230694e-02 5.46 -8.536819736e-02 -8.536819736e-02 5.48 -8.034716450e-02 -8.034716450e-02 5.50 -7.553664766e-02 -7.553664766e-02 5.52 -7.093367481e-02 -7.093367481e-02 5.54 -6.653488950e-02 -6.653488950e-02 5.56 -6.233658035e-02 -6.233658035e-02 5.58 -5.833471095e-02 -5.833471095e-02 5.60 -5.452495011e-02 -5.452495011e-02 5.62 -5.090270204e-02 -5.090270204e-02 5.64 -4.746313645e-02 -4.746313645e-02 5.66 -4.420121816e-02 -4.420121816e-02 5.68 -4.111173639e-02 -4.111173639e-02 5.70 -3.818933311e-02 -3.818933311e-02 5.72 -3.542853081e-02 -3.542853081e-02 5.74 -3.282375909e-02 -3.282375909e-02 5.76 -3.036938038e-02 -3.036938038e-02 5.78 -2.805971432e-02 -2.805971432e-02 5.80 -2.588906103e-02 -2.588906103e-02 5.82 -2.385172300e-02 -2.385172300e-02 5.84 -2.194202564e-02 -2.194202564e-02 5.86 -2.015433640e-02 -2.015433640e-02 5.88 -1.848308254e-02 -1.848308254e-02 5.90 -1.692276736e-02 -1.692276736e-02 5.92 -1.546798508e-02 -1.546798508e-02 5.94 -1.411343425e-02 -1.411343425e-02 5.96 -1.285392979e-02 -1.285392979e-02 5.98 -1.168441357e-02 -1.168441357e-02 6.00 -1.059996375e-02 -1.059996375e-02