# 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 = HgSTe2 # 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 2.045369867e+04 2.045369867e+04 0.96 1.798566515e+04 1.798566515e+04 0.98 1.585503726e+04 1.585503726e+04 1.00 1.400951210e+04 1.400951210e+04 1.02 1.240473059e+04 1.240473059e+04 1.04 1.100786317e+04 1.100786317e+04 1.06 9.791653522e+03 9.791653522e+03 1.08 8.729716004e+03 8.729716004e+03 1.10 7.797616419e+03 7.797616419e+03 1.12 6.975551893e+03 6.975551893e+03 1.14 6.249403398e+03 6.249403398e+03 1.16 5.608908659e+03 5.608908659e+03 1.18 5.044756302e+03 5.044756302e+03 1.20 4.547494725e+03 4.547494725e+03 1.22 4.107793292e+03 4.107793292e+03 1.24 3.716826422e+03 3.716826422e+03 1.26 3.366974826e+03 3.366974826e+03 1.28 3.052534269e+03 3.052534269e+03 1.30 2.769469692e+03 2.769469692e+03 1.32 2.514548180e+03 2.514548180e+03 1.34 2.284834595e+03 2.284834595e+03 1.36 2.077783708e+03 2.077783708e+03 1.38 1.891365890e+03 1.891365890e+03 1.40 1.723905773e+03 1.723905773e+03 1.42 1.573748748e+03 1.573748748e+03 1.44 1.439059703e+03 1.439059703e+03 1.46 1.317846320e+03 1.317846320e+03 1.48 1.208122343e+03 1.208122343e+03 1.50 1.108122245e+03 1.108122245e+03 1.52 1.016472419e+03 1.016472419e+03 1.54 9.322341909e+02 9.322341909e+02 1.56 8.548038617e+02 8.548038617e+02 1.58 7.837246048e+02 7.837246048e+02 1.60 7.185470130e+02 7.185470130e+02 1.62 6.587971034e+02 6.587971034e+02 1.64 6.039976348e+02 6.039976348e+02 1.66 5.537029737e+02 5.537029737e+02 1.68 5.075321383e+02 5.075321383e+02 1.70 4.651852055e+02 4.651852055e+02 1.72 4.264312966e+02 4.264312966e+02 1.74 3.910762803e+02 3.910762803e+02 1.76 3.589378462e+02 3.589378462e+02 1.78 3.298363894e+02 3.298363894e+02 1.80 3.035856567e+02 3.035856567e+02 1.82 2.799815543e+02 2.799815543e+02 1.84 2.587983829e+02 2.587983829e+02 1.86 2.397920829e+02 2.397920829e+02 1.88 2.227065239e+02 2.227065239e+02 1.90 2.072819202e+02 2.072819202e+02 1.92 1.932653458e+02 1.932653458e+02 1.94 1.804235492e+02 1.804235492e+02 1.96 1.685570771e+02 1.685570771e+02 1.98 1.575111033e+02 1.575111033e+02 2.00 1.471773057e+02 1.471773057e+02 2.02 1.374863632e+02 1.374863632e+02 2.04 1.283944500e+02 1.283944500e+02 2.06 1.198679552e+02 1.198679552e+02 2.08 1.118741012e+02 1.118741012e+02 2.10 1.043793898e+02 1.043793898e+02 2.12 9.735071488e+01 9.735071488e+01 2.14 9.075674754e+01 9.075674754e+01 2.16 8.456912866e+01 8.456912866e+01 2.18 7.876304364e+01 7.876304364e+01 2.20 7.331684759e+01 7.331684759e+01 2.22 6.821084726e+01 6.821084726e+01 2.24 6.342596515e+01 6.342596515e+01 2.26 5.894312355e+01 5.894312355e+01 2.28 5.474343885e+01 5.474343885e+01 2.30 5.080871893e+01 5.080871893e+01 2.32 4.712193900e+01 4.712193900e+01 2.34 4.366759208e+01 4.366759208e+01 2.36 4.043185868e+01 4.043185868e+01 2.38 3.740257986e+01 3.740257986e+01 2.40 3.456902609e+01 3.456902609e+01 2.42 3.192142695e+01 3.192142695e+01 2.44 2.945030213e+01 2.945030213e+01 2.46 2.714586028e+01 2.714586028e+01 2.48 2.499776074e+01 2.499776074e+01 2.50 2.299520438e+01 2.299520438e+01 2.52 2.112713679e+01 2.112713679e+01 2.54 1.938249480e+01 1.938249480e+01 2.56 1.775050912e+01 1.775050912e+01 2.58 1.622105467e+01 1.622105467e+01 2.60 1.478501775e+01 1.478501775e+01 2.62 1.343462617e+01 1.343462617e+01 2.64 1.216366720e+01 1.216366720e+01 2.66 1.096751316e+01 1.096751316e+01 2.68 9.842903898e+00 9.842903898e+00 2.70 8.787514381e+00 8.787514381e+00 2.72 7.799441873e+00 7.799441873e+00 2.74 6.876804887e+00 6.876804887e+00 2.76 6.017565307e+00 6.017565307e+00 2.78 5.219513732e+00 5.219513732e+00 2.80 4.480294401e+00 4.480294401e+00 2.82 3.797425377e+00 3.797425377e+00 2.84 3.168321751e+00 3.168321751e+00 2.86 2.590326945e+00 2.590326945e+00 2.88 2.060752987e+00 2.060752987e+00 2.90 1.576929621e+00 1.576929621e+00 2.92 1.136260937e+00 1.136260937e+00 2.94 7.362863244e-01 7.362863244e-01 2.96 3.747400161e-01 3.747400161e-01 2.98 4.960043585e-02 4.960043585e-02 3.00 -2.408822321e-01 -2.408822321e-01 3.02 -4.981926845e-01 -4.981926845e-01 3.04 -7.236001279e-01 -7.236001279e-01 3.06 -9.182487637e-01 -9.182487637e-01 3.08 -1.083269076e+00 -1.083269076e+00 3.10 -1.219873067e+00 -1.219873067e+00 3.12 -1.329398517e+00 -1.329398517e+00 3.14 -1.413299526e+00 -1.413299526e+00 3.16 -1.473117860e+00 -1.473117860e+00 3.18 -1.510465415e+00 -1.510465415e+00 3.20 -1.527016884e+00 -1.527016884e+00 3.22 -1.524503657e+00 -1.524503657e+00 3.24 -1.504706458e+00 -1.504706458e+00 3.26 -1.469446525e+00 -1.469446525e+00 3.28 -1.420575270e+00 -1.420575270e+00 3.30 -1.359962414e+00 -1.359962414e+00 3.32 -1.289482595e+00 -1.289482595e+00 3.34 -1.211000511e+00 -1.211000511e+00 3.36 -1.126354710e+00 -1.126354710e+00 3.38 -1.037340154e+00 -1.037340154e+00 3.40 -9.456898057e-01 -9.456898057e-01 3.42 -8.530554923e-01 -8.530554923e-01 3.44 -7.609884103e-01 -7.609884103e-01 3.46 -6.709196800e-01 -6.709196800e-01 3.48 -5.841414363e-01 -5.841414363e-01 3.50 -5.017889981e-01 -5.017889981e-01 3.52 -4.248247194e-01 -4.248247194e-01 3.54 -3.540241744e-01 -3.540241744e-01 3.56 -2.899653720e-01 -2.899653720e-01 3.58 -2.330217435e-01 -2.330217435e-01 3.60 -1.833596857e-01 -1.833596857e-01 3.62 -1.409414894e-01 -1.409414894e-01 3.64 -1.055345069e-01 -1.055345069e-01 3.66 -7.672739406e-02 -7.672739406e-02 3.68 -5.395411834e-02 -5.395411834e-02 3.70 -3.652605065e-02 -3.652605065e-02 3.72 -2.367171025e-02 -2.367171025e-02 3.74 -1.458249074e-02 -1.458249074e-02 3.76 -8.460995279e-03 -8.460995279e-03 3.78 -4.566813268e-03 -4.566813268e-03 3.80 -2.253526313e-03 -2.253526313e-03 3.82 -9.916006469e-04 -9.916006469e-04 3.84 -3.752294037e-04 -3.752294037e-04 3.86 -1.157927384e-04 -1.157927384e-04 3.88 -2.691427023e-05 -2.691427023e-05 3.90 -4.162569252e-06 -4.162569252e-06 3.92 -3.490369055e-07 -3.490369055e-07 3.94 -1.102376810e-08 -1.102376810e-08 3.96 -6.389815485e-11 -6.389815485e-11 3.98 -1.303169326e-14 -1.303169326e-14 4.00 -7.475579349e-22 -7.475579349e-22 4.02 -1.629049471e-42 -1.629049471e-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 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