# 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 = SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 # 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 2.110014253e+04 2.110014253e+04 0.96 1.855031592e+04 1.855031592e+04 0.98 1.634569068e+04 1.634569068e+04 1.00 1.443800792e+04 1.443800792e+04 1.02 1.278370670e+04 1.278370670e+04 1.04 1.134857789e+04 1.134857789e+04 1.06 1.010342449e+04 1.010342449e+04 1.08 9.020192937e+03 9.020192937e+03 1.10 8.071590505e+03 8.071590505e+03 1.12 7.233582770e+03 7.233582770e+03 1.14 6.489637473e+03 6.489637473e+03 1.16 5.829879186e+03 5.829879186e+03 1.18 5.246202483e+03 5.246202483e+03 1.20 4.730171258e+03 4.730171258e+03 1.22 4.272970026e+03 4.272970026e+03 1.24 3.865663524e+03 3.865663524e+03 1.26 3.500033356e+03 3.500033356e+03 1.28 3.169848322e+03 3.169848322e+03 1.30 2.871324340e+03 2.871324340e+03 1.32 2.602141883e+03 2.602141883e+03 1.34 2.360297522e+03 2.360297522e+03 1.36 2.143762868e+03 2.143762868e+03 1.38 1.950384050e+03 1.950384050e+03 1.40 1.777858586e+03 1.777858586e+03 1.42 1.623867260e+03 1.623867260e+03 1.44 1.486205186e+03 1.486205186e+03 1.46 1.362744123e+03 1.362744123e+03 1.48 1.251337106e+03 1.251337106e+03 1.50 1.149924292e+03 1.149924292e+03 1.52 1.056806367e+03 1.056806367e+03 1.54 9.708504792e+02 9.708504792e+02 1.56 8.914202517e+02 8.914202517e+02 1.58 8.180965337e+02 8.180965337e+02 1.60 7.504842057e+02 7.504842057e+02 1.62 6.881720330e+02 6.881720330e+02 1.64 6.307516983e+02 6.307516983e+02 1.66 5.778488274e+02 5.778488274e+02 1.68 5.291503710e+02 5.291503710e+02 1.70 4.844144829e+02 4.844144829e+02 1.72 4.434529869e+02 4.434529869e+02 1.74 4.060957339e+02 4.060957339e+02 1.76 3.721640430e+02 3.721640430e+02 1.78 3.414639604e+02 3.414639604e+02 1.80 3.137881047e+02 3.137881047e+02 1.82 2.889199481e+02 2.889199481e+02 1.84 2.666383127e+02 2.666383127e+02 1.86 2.467178534e+02 2.467178534e+02 1.88 2.289241906e+02 2.289241906e+02 1.90 2.130091132e+02 2.130091132e+02 1.92 1.987117967e+02 1.987117967e+02 1.94 1.857671917e+02 1.857671917e+02 1.96 1.739225685e+02 1.739225685e+02 1.98 1.629606199e+02 1.629606199e+02 2.00 1.527203641e+02 1.527203641e+02 2.02 1.431029470e+02 1.431029470e+02 2.04 1.340553579e+02 1.340553579e+02 2.06 1.255435493e+02 1.255435493e+02 2.08 1.175360471e+02 1.175360471e+02 2.10 1.100010310e+02 1.100010310e+02 2.12 1.029074154e+02 1.029074154e+02 2.14 9.622625662e+01 9.622625662e+01 2.16 8.993196093e+01 8.993196093e+01 2.18 8.400286323e+01 8.400286323e+01 2.20 7.842083073e+01 7.842083073e+01 2.22 7.316998713e+01 7.316998713e+01 2.24 6.823527533e+01 6.823527533e+01 2.26 6.360169279e+01 6.360169279e+01 2.28 5.925428167e+01 5.925428167e+01 2.30 5.517835429e+01 5.517835429e+01 2.32 5.135963050e+01 5.135963050e+01 2.34 4.778421616e+01 4.778421616e+01 2.36 4.443844994e+01 4.443844994e+01 2.38 4.130873879e+01 4.130873879e+01 2.40 3.838153109e+01 3.838153109e+01 2.42 3.564346511e+01 3.564346511e+01 2.44 3.308158275e+01 3.308158275e+01 2.46 3.068347979e+01 3.068347979e+01 2.48 2.843732743e+01 2.843732743e+01 2.50 2.633176062e+01 2.633176062e+01 2.52 2.435570766e+01 2.435570766e+01 2.54 2.249830646e+01 2.249830646e+01 2.56 2.074903134e+01 2.074903134e+01 2.58 1.909801712e+01 1.909801712e+01 2.60 1.753645278e+01 1.753645278e+01 2.62 1.605693369e+01 1.605693369e+01 2.64 1.465369635e+01 1.465369635e+01 2.66 1.332265691e+01 1.332265691e+01 2.68 1.206120007e+01 1.206120007e+01 2.70 1.086774331e+01 1.086774331e+01 2.72 9.741211618e+00 9.741211618e+00 2.74 8.680618921e+00 8.680618921e+00 2.76 7.684872537e+00 7.684872537e+00 2.78 6.752742452e+00 6.752742452e+00 2.80 5.882869046e+00 5.882869046e+00 2.82 5.073762024e+00 5.073762024e+00 2.84 4.323796941e+00 4.323796941e+00 2.86 3.631213867e+00 3.631213867e+00 2.88 2.994118991e+00 2.994118991e+00 2.90 2.410489752e+00 2.410489752e+00 2.92 1.878184066e+00 1.878184066e+00 2.94 1.394954258e+00 1.394954258e+00 2.96 9.584662061e-01 9.584662061e-01 2.98 5.663240843e-01 5.663240843e-01 3.00 2.161007602e-01 2.161007602e-01 3.02 -9.462658821e-02 -9.462658821e-02 3.04 -3.682368543e-01 -3.682368543e-01 3.06 -6.070237149e-01 -6.070237149e-01 3.08 -8.131564373e-01 -8.131564373e-01 3.10 -9.886481682e-01 -9.886481682e-01 3.12 -1.135338486e+00 -1.135338486e+00 3.14 -1.254897350e+00 -1.254897350e+00 3.16 -1.348855637e+00 -1.348855637e+00 3.18 -1.418661825e+00 -1.418661825e+00 3.20 -1.465754822e+00 -1.465754822e+00 3.22 -1.491632370e+00 -1.491632370e+00 3.24 -1.497890906e+00 -1.497890906e+00 3.26 -1.486225371e+00 -1.486225371e+00 3.28 -1.458402495e+00 -1.458402495e+00 3.30 -1.416233454e+00 -1.416233454e+00 3.32 -1.361556430e+00 -1.361556430e+00 3.34 -1.296223208e+00 -1.296223208e+00 3.36 -1.222085095e+00 -1.222085095e+00 3.38 -1.140977442e+00 -1.140977442e+00 3.40 -1.054702862e+00 -1.054702862e+00 3.42 -9.650133298e-01 -9.650133298e-01 3.44 -8.735914133e-01 -8.735914133e-01 3.46 -7.820309519e-01 -7.820309519e-01 3.48 -6.918175591e-01 -6.918175591e-01 3.50 -6.043093994e-01 -6.043093994e-01 3.52 -5.207187410e-01 -5.207187410e-01 3.54 -4.420948399e-01 -4.420948399e-01 3.56 -3.693087502e-01 -3.693087502e-01 3.58 -3.030406864e-01 -3.030406864e-01 3.60 -2.437705880e-01 -2.437705880e-01 3.62 -1.917725601e-01 -1.917725601e-01 3.64 -1.471138986e-01 -1.471138986e-01 3.66 -1.096594504e-01 -1.096594504e-01 3.68 -7.908212133e-02 -7.908212133e-02 3.70 -5.488038317e-02 -5.488038317e-02 3.72 -3.640359663e-02 -3.640359663e-02 3.74 -2.288573993e-02 -2.288573993e-02 3.76 -1.348754486e-02 -1.348754486e-02 3.78 -7.345912869e-03 -7.345912869e-03 3.80 -3.627701480e-03 -3.627701480e-03 3.82 -1.582667119e-03 -1.582667119e-03 3.84 -5.880903024e-04 -5.880903024e-04 3.86 -1.765087923e-04 -1.765087923e-04 3.88 -3.951125940e-05 -3.951125940e-05 3.90 -5.820972751e-06 -5.820972751e-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 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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