# 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 = Cd2STe # 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 1.849354806e+04 1.849354821e+04 0.96 1.626647644e+04 1.626647658e+04 0.98 1.434228270e+04 1.434228283e+04 1.00 1.267913867e+04 1.267913878e+04 1.02 1.124378726e+04 1.124378736e+04 1.04 1.000099028e+04 1.000099037e+04 1.06 8.913892392e+03 8.913892473e+03 1.08 7.952688992e+03 7.952689067e+03 1.10 7.100708983e+03 7.100709053e+03 1.12 6.348041397e+03 6.348041462e+03 1.14 5.684407612e+03 5.684407672e+03 1.16 5.098019925e+03 5.098019972e+03 1.18 4.577075633e+03 4.577075677e+03 1.20 4.111846981e+03 4.111847023e+03 1.22 3.695573842e+03 3.695573880e+03 1.24 3.324012134e+03 3.324012176e+03 1.26 2.994123314e+03 2.994123347e+03 1.28 2.702581980e+03 2.702582011e+03 1.30 2.445472421e+03 2.445472450e+03 1.32 2.218594341e+03 2.218594368e+03 1.34 2.017945978e+03 2.017946003e+03 1.36 1.840118459e+03 1.840118483e+03 1.38 1.682235046e+03 1.682235068e+03 1.40 1.541543753e+03 1.541543773e+03 1.42 1.415242444e+03 1.415242462e+03 1.44 1.300679686e+03 1.300679707e+03 1.46 1.195764381e+03 1.195764395e+03 1.48 1.099187244e+03 1.099187252e+03 1.50 1.010137501e+03 1.010137523e+03 1.52 9.279299017e+02 9.279299173e+02 1.54 8.519022962e+02 8.519023086e+02 1.56 7.814329053e+02 7.814329096e+02 1.58 7.159782469e+02 7.159782555e+02 1.60 6.551138773e+02 6.551138853e+02 1.62 5.985624774e+02 5.985624847e+02 1.64 5.461665372e+02 5.461665439e+02 1.66 4.978181398e+02 4.978181459e+02 1.68 4.534153338e+02 4.534153394e+02 1.70 4.128497280e+02 4.128497331e+02 1.72 3.759970954e+02 3.759971001e+02 1.74 3.427064393e+02 3.427064428e+02 1.76 3.127910008e+02 3.127910048e+02 1.78 2.860242469e+02 2.860242513e+02 1.80 2.621401798e+02 2.621401832e+02 1.82 2.408379009e+02 2.408379028e+02 1.84 2.217925222e+02 2.217925252e+02 1.86 2.046747749e+02 2.046747777e+02 1.88 1.891794622e+02 1.891794644e+02 1.90 1.750571154e+02 1.750571174e+02 1.92 1.621342766e+02 1.621342786e+02 1.94 1.503046213e+02 1.503046232e+02 1.96 1.394926063e+02 1.394926082e+02 1.98 1.296223571e+02 1.296223589e+02 2.00 1.206096343e+02 1.206096360e+02 2.02 1.123635154e+02 1.123635167e+02 2.04 1.047904864e+02 1.047904876e+02 2.06 9.780047147e+01 9.780047268e+01 2.08 9.131410134e+01 9.131410252e+01 2.10 8.526917145e+01 8.526917260e+01 2.12 7.962307190e+01 7.962307303e+01 2.14 7.434884573e+01 7.434884682e+01 2.16 6.942683790e+01 6.942683824e+01 2.18 6.483793135e+01 6.483793204e+01 2.20 6.056136152e+01 6.056136184e+01 2.22 5.657476055e+01 5.657476087e+01 2.24 5.285460730e+01 5.285460824e+01 2.26 4.937687279e+01 4.937687308e+01 2.28 4.611785133e+01 4.611785190e+01 2.30 4.305511900e+01 4.305511956e+01 2.32 4.016848303e+01 4.016848357e+01 2.34 3.744073911e+01 3.744073989e+01 2.36 3.485804087e+01 3.485804160e+01 2.38 3.240977876e+01 3.240977923e+01 2.40 3.008803062e+01 3.008803131e+01 2.42 2.788676043e+01 2.788676106e+01 2.44 2.580092727e+01 2.580092790e+01 2.46 2.382572374e+01 2.382572413e+01 2.48 2.195619536e+01 2.195619573e+01 2.50 2.018722283e+01 2.018722319e+01 2.52 1.851362119e+01 1.851362153e+01 2.54 1.693025546e+01 1.693025579e+01 2.56 1.543217697e+01 1.543217728e+01 2.58 1.401477766e+01 1.401477796e+01 2.60 1.267394795e+01 1.267394807e+01 2.62 1.140621265e+01 1.140621278e+01 2.64 1.020881254e+01 1.020881265e+01 2.66 9.079694738e+00 9.079694850e+00 2.68 8.017392954e+00 8.017393061e+00 2.70 7.020812963e+00 7.020813064e+00 2.72 6.088987670e+00 6.088987766e+00 2.74 5.220889229e+00 5.220889329e+00 2.76 4.415345385e+00 4.415345479e+00 2.78 3.671027775e+00 3.671027863e+00 2.80 2.986453882e+00 2.986453964e+00 2.82 2.359983709e+00 2.359983786e+00 2.84 1.789815899e+00 1.789815971e+00 2.86 1.273985850e+00 1.273985917e+00 2.88 8.103663576e-01 8.103664785e-01 2.90 3.966715070e-01 3.966715587e-01 2.92 3.046348118e-02 3.046358509e-02 2.94 -2.908358083e-01 -2.908357124e-01 2.96 -5.699293851e-01 -5.699293423e-01 2.98 -8.096245746e-01 -8.096245773e-01 3.00 -1.012807205e+00 -1.012807170e+00 3.02 -1.182410249e+00 -1.182410249e+00 3.04 -1.321377496e+00 -1.321377497e+00 3.06 -1.432621861e+00 -1.432621861e+00 3.08 -1.518980101e+00 -1.518980101e+00 3.10 -1.583165241e+00 -1.583165241e+00 3.12 -1.627719457e+00 -1.627719457e+00 3.14 -1.654971069e+00 -1.654971069e+00 3.16 -1.667000346e+00 -1.667000346e+00 3.18 -1.665619602e+00 -1.665619602e+00 3.20 -1.652373034e+00 -1.652373034e+00 3.22 -1.628560328e+00 -1.628560328e+00 3.24 -1.595284455e+00 -1.595284455e+00 3.26 -1.553518175e+00 -1.553518175e+00 3.28 -1.504176721e+00 -1.504176721e+00 3.30 -1.448179316e+00 -1.448179316e+00 3.32 -1.386484824e+00 -1.386484824e+00 3.34 -1.320098629e+00 -1.320098629e+00 3.36 -1.250061283e+00 -1.250061283e+00 3.38 -1.177430637e+00 -1.177430637e+00 3.40 -1.103259808e+00 -1.103259808e+00 3.42 -1.028570555e+00 -1.028570555e+00 3.44 -9.543256991e-01 -9.543256991e-01 3.46 -8.814037043e-01 -8.814037043e-01 3.48 -8.105752692e-01 -8.105752692e-01 3.50 -7.424813541e-01 -7.424813541e-01 3.52 -6.776136984e-01 -6.776136984e-01 3.54 -6.163001162e-01 -6.163001162e-01 3.56 -5.586976568e-01 -5.586976568e-01 3.58 -5.047973123e-01 -5.047973123e-01 3.60 -4.544440736e-01 -4.544440736e-01 3.62 -4.073751184e-01 -4.073751184e-01 3.64 -3.632758777e-01 -3.632758777e-01 3.66 -3.218479018e-01 -3.218479018e-01 3.68 -2.828743144e-01 -2.828743144e-01 3.70 -2.462617654e-01 -2.462617654e-01 3.72 -2.120399236e-01 -2.120399236e-01 3.74 -1.803180164e-01 -1.803180164e-01 3.76 -1.512252885e-01 -1.512252885e-01 3.78 -1.248692356e-01 -1.248692356e-01 3.80 -1.013189918e-01 -1.013189918e-01 3.82 -8.059974856e-02 -8.059974856e-02 3.84 -6.268935987e-02 -6.268935987e-02 3.86 -4.751595173e-02 -4.751595173e-02 3.88 -3.495689670e-02 -3.495689670e-02 3.90 -2.483965532e-02 -2.483965532e-02 3.92 -1.694504358e-02 -1.694504358e-02 3.94 -1.101348561e-02 -1.101348561e-02 3.96 -6.754700741e-03 -6.754700741e-03 3.98 -3.860984197e-03 -3.860984197e-03 4.00 -2.023700408e-03 -2.023700408e-03 4.02 -9.517793777e-04 -9.517793777e-04 4.04 -3.899597432e-04 -3.899597432e-04 4.06 -1.335347453e-04 -1.335347453e-04 4.08 -3.599431080e-05 -3.599431080e-05 4.10 -6.980082722e-06 -6.980082722e-06 4.12 -8.452617759e-07 -8.452617759e-07 4.14 -5.046547717e-08 -5.046547717e-08 4.16 -9.699529566e-10 -9.699529566e-10 4.18 -2.552363787e-12 -2.552363787e-12 4.20 -1.239681067e-16 -1.239681067e-16 4.22 -2.598250037e-25 -2.598250037e-25 4.24 -9.240118089e-52 -9.240118089e-52 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