# 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 = HgSeTe2 # 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 2.110014147e+04 2.110014154e+04 0.96 1.855031500e+04 1.855031507e+04 0.98 1.634568987e+04 1.634568993e+04 1.00 1.443800722e+04 1.443800727e+04 1.02 1.278370606e+04 1.278370610e+04 1.04 1.134857733e+04 1.134857737e+04 1.06 1.010342400e+04 1.010342403e+04 1.08 9.020192500e+03 9.020192534e+03 1.10 8.071590117e+03 8.071590148e+03 1.12 7.233582424e+03 7.233582453e+03 1.14 6.489637163e+03 6.489637189e+03 1.16 5.829878936e+03 5.829878956e+03 1.18 5.246202256e+03 5.246202275e+03 1.20 4.730171031e+03 4.730171049e+03 1.22 4.272969822e+03 4.272969838e+03 1.24 3.865663343e+03 3.865663361e+03 1.26 3.500033191e+03 3.500033206e+03 1.28 3.169848174e+03 3.169848187e+03 1.30 2.871324208e+03 2.871324220e+03 1.32 2.602141765e+03 2.602141776e+03 1.34 2.360297416e+03 2.360297426e+03 1.36 2.143762773e+03 2.143762783e+03 1.38 1.950383964e+03 1.950383973e+03 1.40 1.777858508e+03 1.777858517e+03 1.42 1.623867190e+03 1.623867198e+03 1.44 1.486205121e+03 1.486205130e+03 1.46 1.362744061e+03 1.362744067e+03 1.48 1.251337046e+03 1.251337049e+03 1.50 1.149924245e+03 1.149924255e+03 1.52 1.056806322e+03 1.056806329e+03 1.54 9.708504373e+02 9.708504426e+02 1.56 8.914202075e+02 8.914202092e+02 1.58 8.180965012e+02 8.180965049e+02 1.60 7.504841761e+02 7.504841795e+02 1.62 6.881720061e+02 6.881720093e+02 1.64 6.307516740e+02 6.307516770e+02 1.66 5.778488054e+02 5.778488081e+02 1.68 5.291503511e+02 5.291503536e+02 1.70 4.844144649e+02 4.844144672e+02 1.72 4.434529707e+02 4.434529728e+02 1.74 4.060957188e+02 4.060957203e+02 1.76 3.721640279e+02 3.721640297e+02 1.78 3.414639473e+02 3.414639493e+02 1.80 3.137880922e+02 3.137880938e+02 1.82 2.889199390e+02 2.889199399e+02 1.84 2.666383022e+02 2.666383035e+02 1.86 2.467178437e+02 2.467178450e+02 1.88 2.289241827e+02 2.289241837e+02 1.90 2.130091058e+02 2.130091067e+02 1.92 1.987117897e+02 1.987117906e+02 1.94 1.857671851e+02 1.857671859e+02 1.96 1.739225622e+02 1.739225630e+02 1.98 1.629606140e+02 1.629606147e+02 2.00 1.527203584e+02 1.527203591e+02 2.02 1.431029416e+02 1.431029420e+02 2.04 1.340553527e+02 1.340553532e+02 2.06 1.255435444e+02 1.255435448e+02 2.08 1.175360424e+02 1.175360428e+02 2.10 1.100010265e+02 1.100010269e+02 2.12 1.029074112e+02 1.029074116e+02 2.14 9.622625261e+01 9.622625295e+01 2.16 8.993195691e+01 8.993195701e+01 2.18 8.400285962e+01 8.400285981e+01 2.20 7.842082714e+01 7.842082723e+01 2.22 7.316998373e+01 7.316998382e+01 2.24 6.823527244e+01 6.823527269e+01 2.26 6.360168978e+01 6.360168986e+01 2.28 5.925427898e+01 5.925427913e+01 2.30 5.517835196e+01 5.517835210e+01 2.32 5.135962831e+01 5.135962845e+01 2.34 4.778421388e+01 4.778421408e+01 2.36 4.443844763e+01 4.443844781e+01 2.38 4.130873710e+01 4.130873722e+01 2.40 3.838152932e+01 3.838152950e+01 2.42 3.564346331e+01 3.564346347e+01 2.44 3.308158119e+01 3.308158135e+01 2.46 3.068347830e+01 3.068347840e+01 2.48 2.843732604e+01 2.843732613e+01 2.50 2.633175931e+01 2.633175940e+01 2.52 2.435570643e+01 2.435570652e+01 2.54 2.249830530e+01 2.249830539e+01 2.56 2.074903026e+01 2.074903034e+01 2.58 1.909801610e+01 1.909801618e+01 2.60 1.753645182e+01 1.753645185e+01 2.62 1.605693280e+01 1.605693283e+01 2.64 1.465369551e+01 1.465369555e+01 2.66 1.332265614e+01 1.332265617e+01 2.68 1.206119936e+01 1.206119939e+01 2.70 1.086774265e+01 1.086774267e+01 2.72 9.741211015e+00 9.741211039e+00 2.74 8.680618383e+00 8.680618408e+00 2.76 7.684872046e+00 7.684872069e+00 2.78 6.752742007e+00 6.752742029e+00 2.80 5.882868644e+00 5.882868665e+00 2.82 5.073761663e+00 5.073761682e+00 2.84 4.323796619e+00 4.323796636e+00 2.86 3.631213580e+00 3.631213597e+00 2.88 2.994118693e+00 2.994118722e+00 2.90 2.410489489e+00 2.410489501e+00 2.92 1.878183839e+00 1.878183864e+00 2.94 1.394954073e+00 1.394954095e+00 2.96 9.584660550e-01 9.584660646e-01 2.98 5.663239619e-01 5.663239601e-01 3.00 2.161006542e-01 2.161006617e-01 3.02 -9.462666248e-02 -9.462666274e-02 3.04 -3.682369122e-01 -3.682369124e-01 3.06 -6.070237582e-01 -6.070237585e-01 3.08 -8.131564677e-01 -8.131564679e-01 3.10 -9.886481873e-01 -9.886481874e-01 3.12 -1.135338495e+00 -1.135338495e+00 3.14 -1.254897351e+00 -1.254897351e+00 3.16 -1.348855630e+00 -1.348855630e+00 3.18 -1.418661812e+00 -1.418661812e+00 3.20 -1.465754805e+00 -1.465754805e+00 3.22 -1.491632350e+00 -1.491632350e+00 3.24 -1.497890882e+00 -1.497890882e+00 3.26 -1.486225346e+00 -1.486225346e+00 3.28 -1.458402468e+00 -1.458402468e+00 3.30 -1.416233427e+00 -1.416233427e+00 3.32 -1.361556404e+00 -1.361556404e+00 3.34 -1.296223183e+00 -1.296223183e+00 3.36 -1.222085071e+00 -1.222085071e+00 3.38 -1.140977420e+00 -1.140977420e+00 3.40 -1.054702841e+00 -1.054702841e+00 3.42 -9.650133108e-01 -9.650133108e-01 3.44 -8.735913964e-01 -8.735913964e-01 3.46 -7.820309370e-01 -7.820309370e-01 3.48 -6.918175463e-01 -6.918175463e-01 3.50 -6.043093886e-01 -6.043093886e-01 3.52 -5.207187321e-01 -5.207187321e-01 3.54 -4.420948327e-01 -4.420948327e-01 3.56 -3.693087445e-01 -3.693087445e-01 3.58 -3.030406820e-01 -3.030406820e-01 3.60 -2.437705847e-01 -2.437705847e-01 3.62 -1.917725578e-01 -1.917725578e-01 3.64 -1.471138970e-01 -1.471138970e-01 3.66 -1.096594493e-01 -1.096594493e-01 3.68 -7.908212061e-02 -7.908212061e-02 3.70 -5.488038273e-02 -5.488038273e-02 3.72 -3.640359639e-02 -3.640359639e-02 3.74 -2.288573980e-02 -2.288573980e-02 3.76 -1.348754481e-02 -1.348754481e-02 3.78 -7.345912845e-03 -7.345912845e-03 3.80 -3.627701472e-03 -3.627701472e-03 3.82 -1.582667117e-03 -1.582667117e-03 3.84 -5.880903019e-04 -5.880903019e-04 3.86 -1.765087922e-04 -1.765087922e-04 3.88 -3.951125939e-05 -3.951125939e-05 3.90 -5.820972750e-06 -5.820972750e-06 3.92 -4.591289629e-07 -4.591289629e-07 3.94 -1.345353486e-08 -1.345353486e-08 3.96 -7.159160477e-11 -7.159160477e-11 3.98 -1.351060920e-14 -1.351060920e-14 4.00 -7.488656095e-22 -7.488656095e-22 4.02 -1.629049472e-42 -1.629049472e-42 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 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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