# 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 = HgSSe2 # 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 1.668073301e+04 1.668073301e+04 0.96 1.465782460e+04 1.465782460e+04 0.98 1.291653337e+04 1.291653337e+04 1.00 1.141872017e+04 1.141872017e+04 1.02 1.012844220e+04 1.012844220e+04 1.04 9.010551976e+03 9.010551976e+03 1.06 8.032631900e+03 8.032631900e+03 1.08 7.168856181e+03 7.168856181e+03 1.10 6.403037521e+03 6.403037521e+03 1.12 5.724960091e+03 5.724960091e+03 1.14 5.125464658e+03 5.125464658e+03 1.16 4.595162774e+03 4.595162774e+03 1.18 4.124761644e+03 4.124761644e+03 1.20 3.705739090e+03 3.705739090e+03 1.22 3.331047443e+03 3.331047443e+03 1.24 2.995854116e+03 2.995854116e+03 1.26 2.697230049e+03 2.697230049e+03 1.28 2.432716565e+03 2.432716565e+03 1.30 2.199462106e+03 2.199462106e+03 1.32 1.994152493e+03 1.994152493e+03 1.34 1.813203191e+03 1.813203191e+03 1.36 1.653069363e+03 1.653069363e+03 1.38 1.510536577e+03 1.510536577e+03 1.40 1.382797862e+03 1.382797862e+03 1.42 1.267371220e+03 1.267371220e+03 1.44 1.162137978e+03 1.162137978e+03 1.46 1.065495896e+03 1.065495896e+03 1.48 9.763958476e+02 9.763958476e+02 1.50 8.941559647e+02 8.941559647e+02 1.52 8.182244517e+02 8.182244517e+02 1.54 7.481045066e+02 7.481045066e+02 1.56 6.833832140e+02 6.833832140e+02 1.58 6.237501828e+02 6.237501828e+02 1.60 5.689717610e+02 5.689717610e+02 1.62 5.188368488e+02 5.188368488e+02 1.64 4.731200518e+02 4.731200518e+02 1.66 4.315758018e+02 4.315758018e+02 1.68 3.939437907e+02 3.939437907e+02 1.70 3.599564825e+02 3.599564825e+02 1.72 3.293470693e+02 3.293470693e+02 1.74 3.018557101e+02 3.018557101e+02 1.76 2.772323468e+02 2.772323468e+02 1.78 2.552327741e+02 2.552327741e+02 1.80 2.356053448e+02 2.356053448e+02 1.82 2.180778032e+02 2.180778032e+02 1.84 2.023572966e+02 2.023572966e+02 1.86 1.881435126e+02 1.881435126e+02 1.88 1.751504902e+02 1.751504902e+02 1.90 1.631332727e+02 1.631332727e+02 1.92 1.519104852e+02 1.519104852e+02 1.94 1.413695924e+02 1.413695924e+02 1.96 1.314488013e+02 1.314488013e+02 1.98 1.221099800e+02 1.221099800e+02 2.00 1.133237348e+02 1.133237348e+02 2.02 1.050667580e+02 1.050667580e+02 2.04 9.732112397e+01 9.732112397e+01 2.06 9.007223660e+01 9.007223660e+01 2.08 8.330619302e+01 8.330619302e+01 2.10 7.700795882e+01 7.700795882e+01 2.12 7.116072901e+01 7.116072901e+01 2.14 6.574580249e+01 6.574580249e+01 2.16 6.074254925e+01 6.074254925e+01 2.18 5.612844151e+01 5.612844151e+01 2.20 5.187917081e+01 5.187917081e+01 2.22 4.796887031e+01 4.796887031e+01 2.24 4.437045730e+01 4.437045730e+01 2.26 4.105610171e+01 4.105610171e+01 2.28 3.799780869e+01 3.799780869e+01 2.30 3.516808154e+01 3.516808154e+01 2.32 3.254060989e+01 3.254060989e+01 2.34 3.009092249e+01 3.009092249e+01 2.36 2.779696106e+01 2.779696106e+01 2.38 2.563955600e+01 2.563955600e+01 2.40 2.360276582e+01 2.360276582e+01 2.42 2.167398186e+01 2.167398186e+01 2.44 1.984373519e+01 1.984373519e+01 2.46 1.810532616e+01 1.810532616e+01 2.48 1.645442165e+01 1.645442165e+01 2.50 1.488853070e+01 1.488853070e+01 2.52 1.340627013e+01 1.340627013e+01 2.54 1.200664517e+01 1.200664517e+01 2.56 1.068862908e+01 1.068862908e+01 2.58 9.451055268e+00 9.451055268e+00 2.60 8.292623444e+00 8.292623444e+00 2.62 7.211897686e+00 7.211897686e+00 2.64 6.207295030e+00 6.207295030e+00 2.66 5.277074335e+00 5.277074335e+00 2.68 4.419326911e+00 4.419326911e+00 2.70 3.631969417e+00 3.631969417e+00 2.72 2.912739556e+00 2.912739556e+00 2.74 2.259195231e+00 2.259195231e+00 2.76 1.668717882e+00 1.668717882e+00 2.78 1.138520763e+00 1.138520763e+00 2.80 6.656630159e-01 6.656630159e-01 2.82 2.470703371e-01 2.470703371e-01 2.84 -1.204370515e-01 -1.204370515e-01 2.86 -4.401086558e-01 -4.401086558e-01 2.88 -7.152201964e-01 -7.152201964e-01 2.90 -9.490231186e-01 -9.490231186e-01 2.92 -1.144689140e+00 -1.144689140e+00 2.94 -1.305253570e+00 -1.305253570e+00 2.96 -1.433563348e+00 -1.433563348e+00 2.98 -1.532238110e+00 -1.532238110e+00 3.00 -1.603654329e+00 -1.603654329e+00 3.02 -1.649962181e+00 -1.649962181e+00 3.04 -1.673139927e+00 -1.673139927e+00 3.06 -1.675079624e+00 -1.675079624e+00 3.08 -1.657681840e+00 -1.657681840e+00 3.10 -1.622924470e+00 -1.622924470e+00 3.12 -1.572877161e+00 -1.572877161e+00 3.14 -1.509665783e+00 -1.509665783e+00 3.16 -1.435423876e+00 -1.435423876e+00 3.18 -1.352258774e+00 -1.352258774e+00 3.20 -1.262228878e+00 -1.262228878e+00 3.22 -1.167322599e+00 -1.167322599e+00 3.24 -1.069436898e+00 -1.069436898e+00 3.26 -9.703557857e-01 -9.703557857e-01 3.28 -8.717294207e-01 -8.717294207e-01 3.30 -7.750545046e-01 -7.750545046e-01 3.32 -6.816567842e-01 -6.816567842e-01 3.34 -5.926765180e-01 -5.926765180e-01 3.36 -5.090577887e-01 -5.090577887e-01 3.38 -4.315425046e-01 -4.315425046e-01 3.40 -3.606698142e-01 -3.606698142e-01 3.42 -2.967814159e-01 -2.967814159e-01 3.44 -2.400328492e-01 -2.400328492e-01 3.46 -1.904102675e-01 -1.904102675e-01 3.48 -1.477514080e-01 -1.477514080e-01 3.50 -1.117685808e-01 -1.117685808e-01 3.52 -8.207073105e-02 -8.207073105e-02 3.54 -5.818146999e-02 -5.818146999e-02 3.56 -3.955109108e-02 -3.955109108e-02 3.58 -2.556350843e-02 -2.556350843e-02 3.60 -1.554327499e-02 -1.554327499e-02 3.62 -8.770966895e-03 -8.770966895e-03 3.64 -4.513650176e-03 -4.513650176e-03 3.66 -2.069836284e-03 -2.069836284e-03 3.68 -8.199038270e-04 -8.199038270e-04 3.70 -2.688678051e-04 -2.688678051e-04 3.72 -6.878715157e-05 -6.878715157e-05 3.74 -1.260682832e-05 -1.260682832e-05 3.76 -1.452099456e-06 -1.452099456e-06 3.78 -8.391269944e-08 -8.391269944e-08 3.80 -1.566283510e-09 -1.566283510e-09 3.82 -3.727598936e-12 -3.727598936e-12 3.84 -1.232725013e-16 -1.232725013e-16 3.86 -4.989285977e-26 -4.989285977e-26 3.88 -3.316719950e-58 -3.316719950e-58 3.90 0.000000000e+00 0.000000000e+00 3.92 0.000000000e+00 0.000000000e+00 3.94 0.000000000e+00 0.000000000e+00 3.96 0.000000000e+00 0.000000000e+00 3.98 0.000000000e+00 0.000000000e+00 4.00 0.000000000e+00 0.000000000e+00 4.02 0.000000000e+00 0.000000000e+00 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