# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # composition = SSe2Te # 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 1.919969075e+04 1.919969074e+04 0.96 1.686845211e+04 1.686845209e+04 0.98 1.485861707e+04 1.485861706e+04 1.00 1.312688702e+04 1.312688701e+04 1.02 1.163564090e+04 1.163564089e+04 1.04 1.034943373e+04 1.034943372e+04 1.06 9.233326368e+03 9.233326361e+03 1.08 8.255509906e+03 8.255509899e+03 1.10 7.391446054e+03 7.391446048e+03 1.12 6.623841344e+03 6.623841339e+03 1.14 5.940306447e+03 5.940306442e+03 1.16 5.331186678e+03 5.331186674e+03 1.18 4.787807746e+03 4.787807743e+03 1.20 4.302308282e+03 4.302308279e+03 1.22 3.867795699e+03 3.867795696e+03 1.24 3.478524528e+03 3.478524524e+03 1.26 3.129977833e+03 3.129977831e+03 1.28 2.818637150e+03 2.818637148e+03 1.30 2.541684992e+03 2.541684990e+03 1.32 2.296530009e+03 2.296530007e+03 1.34 2.080372447e+03 2.080372444e+03 1.36 1.890152415e+03 1.890152413e+03 1.38 1.722646381e+03 1.722646379e+03 1.40 1.574609957e+03 1.574609956e+03 1.42 1.442937626e+03 1.442937624e+03 1.44 1.324820137e+03 1.324820134e+03 1.46 1.217898389e+03 1.217898387e+03 1.48 1.120301015e+03 1.120301013e+03 1.50 1.030539984e+03 1.030539982e+03 1.52 9.474361888e+02 9.474361872e+02 1.54 8.701514534e+02 8.701514519e+02 1.56 7.981763998e+02 7.981763979e+02 1.58 7.312227582e+02 7.312227577e+02 1.60 6.691131663e+02 6.691131657e+02 1.62 6.117006529e+02 6.117006524e+02 1.64 5.588263561e+02 5.588263556e+02 1.66 5.103126768e+02 5.103126764e+02 1.68 4.659685479e+02 4.659685475e+02 1.70 4.255952029e+02 4.255952026e+02 1.72 3.889886627e+02 3.889886624e+02 1.74 3.559374864e+02 3.559374862e+02 1.76 3.262181218e+02 3.262181216e+02 1.78 2.995903200e+02 2.995903197e+02 1.80 2.757930847e+02 2.757930845e+02 1.82 2.545442846e+02 2.545442845e+02 1.84 2.355469029e+02 2.355469028e+02 1.86 2.185005455e+02 2.185005454e+02 1.88 2.031152794e+02 2.031152793e+02 1.90 1.891244521e+02 1.891244520e+02 1.92 1.762935474e+02 1.762935474e+02 1.94 1.644244421e+02 1.644244421e+02 1.96 1.533559706e+02 1.533559707e+02 1.98 1.429631206e+02 1.429631206e+02 2.00 1.331583334e+02 1.331583335e+02 2.02 1.238907095e+02 1.238907095e+02 2.04 1.151359960e+02 1.151359960e+02 2.06 1.068819381e+02 1.068819381e+02 2.08 9.911879922e+01 9.911879928e+01 2.10 9.183619115e+01 9.183619121e+01 2.12 8.502234459e+01 8.502234465e+01 2.14 7.866392086e+01 7.866392092e+01 2.16 7.274588117e+01 7.274588119e+01 2.18 6.725137494e+01 6.725137498e+01 2.20 6.216166327e+01 6.216166328e+01 2.22 5.745609207e+01 5.745609209e+01 2.24 5.311213941e+01 5.311213946e+01 2.26 4.910556401e+01 4.910556402e+01 2.28 4.541068748e+01 4.541068750e+01 2.30 4.200084352e+01 4.200084354e+01 2.32 3.884901071e+01 3.884901073e+01 2.34 3.592861750e+01 3.592861752e+01 2.36 3.321445114e+01 3.321445115e+01 2.38 3.068353201e+01 3.068353202e+01 2.40 2.831576262e+01 2.831576263e+01 2.42 2.609418752e+01 2.609418753e+01 2.44 2.400485978e+01 2.400485979e+01 2.46 2.203650679e+01 2.203650679e+01 2.48 2.018017606e+01 2.018017606e+01 2.50 1.842878364e+01 1.842878364e+01 2.52 1.677647047e+01 1.677647047e+01 2.54 1.521798808e+01 1.521798808e+01 2.56 1.374840261e+01 1.374840261e+01 2.58 1.236312955e+01 1.236312955e+01 2.60 1.105808512e+01 1.105808511e+01 2.62 9.829804470e+00 9.829804466e+00 2.64 8.675493894e+00 8.675493890e+00 2.66 7.592997237e+00 7.592997233e+00 2.68 6.580664908e+00 6.580664904e+00 2.70 5.637146396e+00 5.637146393e+00 2.72 4.761168346e+00 4.761168343e+00 2.74 3.951375407e+00 3.951375407e+00 2.76 3.206268592e+00 3.206268592e+00 2.78 2.524204050e+00 2.524204050e+00 2.80 1.903398749e+00 1.903398749e+00 2.82 1.341928992e+00 1.341928992e+00 2.84 8.377281357e-01 8.377281356e-01 2.86 3.885861205e-01 3.885861204e-01 2.88 -7.848626192e-03 -7.848627632e-03 2.90 -3.540650407e-01 -3.540650426e-01 2.92 -6.526816987e-01 -6.526816997e-01 2.94 -9.064363102e-01 -9.064363110e-01 2.96 -1.118171538e+00 -1.118171539e+00 2.98 -1.290817080e+00 -1.290817081e+00 3.00 -1.427367686e+00 -1.427367687e+00 3.02 -1.530857356e+00 -1.530857356e+00 3.04 -1.604329567e+00 -1.604329567e+00 3.06 -1.650804794e+00 -1.650804794e+00 3.08 -1.673245242e+00 -1.673245242e+00 3.10 -1.674518950e+00 -1.674518950e+00 3.12 -1.657365019e+00 -1.657365019e+00 3.14 -1.624362681e+00 -1.624362681e+00 3.16 -1.577907451e+00 -1.577907451e+00 3.18 -1.520197861e+00 -1.520197861e+00 3.20 -1.453235763e+00 -1.453235763e+00 3.22 -1.378841629e+00 -1.378841629e+00 3.24 -1.298683005e+00 -1.298683005e+00 3.26 -1.214309696e+00 -1.214309696e+00 3.28 -1.127184522e+00 -1.127184522e+00 3.30 -1.038696916e+00 -1.038696916e+00 3.32 -9.501521205e-01 -9.501521205e-01 3.34 -8.627416127e-01 -8.627416127e-01 3.36 -7.775119855e-01 -7.775119855e-01 3.38 -6.953469481e-01 -6.953469481e-01 3.40 -6.169636046e-01 -6.169636046e-01 3.42 -5.429177716e-01 -5.429177716e-01 3.44 -4.736157657e-01 -4.736157657e-01 3.46 -4.093317652e-01 -4.093317652e-01 3.48 -3.502292457e-01 -3.502292457e-01 3.50 -2.963838582e-01 -2.963838582e-01 3.52 -2.478040609e-01 -2.478040609e-01 3.54 -2.044453952e-01 -2.044453952e-01 3.56 -1.662152630e-01 -1.662152630e-01 3.58 -1.329680235e-01 -1.329680235e-01 3.60 -1.044947435e-01 -1.044947435e-01 3.62 -8.051568074e-02 -8.051568074e-02 3.64 -6.068302681e-02 -6.068302681e-02 3.66 -4.459570977e-02 -4.459570977e-02 3.68 -3.182177130e-02 -3.182177130e-02 3.70 -2.192187333e-02 -2.192187333e-02 3.72 -1.446851678e-02 -1.446851678e-02 3.74 -9.057131020e-03 -9.057131020e-03 3.76 -5.308271653e-03 -5.308271653e-03 3.78 -2.865097461e-03 -2.865097461e-03 3.80 -1.394014972e-03 -1.394014972e-03 3.82 -5.941416810e-04 -5.941416810e-04 3.84 -2.131260930e-04 -2.131260930e-04 3.86 -6.072522206e-05 -6.072522206e-05 3.88 -1.259705733e-05 -1.259705733e-05 3.90 -1.658403533e-06 -1.658403533e-06 3.92 -1.100920574e-07 -1.100920574e-07 3.94 -2.429766757e-09 -2.429766757e-09 3.96 -7.693449918e-12 -7.693449918e-12 3.98 -4.789159344e-16 -4.789159344e-16 4.00 -1.307674533e-24 -1.307674533e-24 4.02 -1.404561185e-51 -1.404561185e-51 4.04 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00