# 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 = Cd2SSe # 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 2.502398803e+04 2.502398798e+04 0.90 2.185521756e+04 2.185521751e+04 0.92 1.911700439e+04 1.911700435e+04 0.94 1.674726682e+04 1.674726678e+04 0.96 1.469868875e+04 1.469868872e+04 0.98 1.293160462e+04 1.293160459e+04 1.00 1.141305157e+04 1.141305155e+04 1.02 1.011134013e+04 1.011134011e+04 1.04 8.992339679e+03 8.992339657e+03 1.06 8.019569941e+03 8.019569921e+03 1.08 7.161420262e+03 7.161420243e+03 1.10 6.397415434e+03 6.397415417e+03 1.12 5.715743940e+03 5.715743927e+03 1.14 5.109641131e+03 5.109641116e+03 1.16 4.573570197e+03 4.573570186e+03 1.18 4.100579014e+03 4.100579004e+03 1.20 3.682467040e+03 3.682467031e+03 1.22 3.311141798e+03 3.311141789e+03 1.24 2.980203563e+03 2.980203555e+03 1.26 2.685150290e+03 2.685150282e+03 1.28 2.422692506e+03 2.422692499e+03 1.30 2.190316963e+03 2.190316957e+03 1.32 1.985567128e+03 1.985567122e+03 1.34 1.805694979e+03 1.805694973e+03 1.36 1.647719924e+03 1.647719918e+03 1.38 1.508527314e+03 1.508527310e+03 1.40 1.384956862e+03 1.384956860e+03 1.42 1.273943662e+03 1.273943658e+03 1.44 1.172762458e+03 1.172762453e+03 1.46 1.079310827e+03 1.079310824e+03 1.48 9.922000476e+02 9.922000459e+02 1.50 9.105807898e+02 9.105807848e+02 1.52 8.339774949e+02 8.339774925e+02 1.54 7.621958068e+02 7.621958045e+02 1.56 6.951600596e+02 6.951600575e+02 1.58 6.327948349e+02 6.327948330e+02 1.60 5.750028518e+02 5.750028500e+02 1.62 5.216683505e+02 5.216683489e+02 1.64 4.726628800e+02 4.726628788e+02 1.66 4.278507599e+02 4.278507587e+02 1.68 3.870916349e+02 3.870916336e+02 1.70 3.502384201e+02 3.502384189e+02 1.72 3.171313884e+02 3.171313873e+02 1.74 2.875902772e+02 2.875902764e+02 1.76 2.614071115e+02 2.614071105e+02 1.78 2.383417961e+02 2.383417954e+02 1.80 2.181200682e+02 2.181200675e+02 1.82 2.004346407e+02 2.004346401e+02 1.84 1.849514497e+02 1.849514491e+02 1.86 1.713214406e+02 1.713214400e+02 1.88 1.591992553e+02 1.591992547e+02 1.90 1.482703713e+02 1.482703708e+02 1.92 1.382796822e+02 1.382796819e+02 1.94 1.290413884e+02 1.290413881e+02 1.96 1.204235668e+02 1.204235664e+02 1.98 1.123342459e+02 1.123342457e+02 2.00 1.047200200e+02 1.047200198e+02 2.02 9.755761289e+01 9.755761264e+01 2.04 9.083654312e+01 9.083654288e+01 2.06 8.454745143e+01 8.454745136e+01 2.08 7.867933828e+01 7.867933814e+01 2.10 7.321927631e+01 7.321927624e+01 2.12 6.815223968e+01 6.815223961e+01 2.14 6.346097923e+01 6.346097906e+01 2.16 5.912595252e+01 5.912595246e+01 2.18 5.512533078e+01 5.512533068e+01 2.20 5.143513798e+01 5.143513782e+01 2.22 4.802952941e+01 4.802952936e+01 2.24 4.488127416e+01 4.488127403e+01 2.26 4.196242972e+01 4.196242958e+01 2.28 3.924523648e+01 3.924523636e+01 2.30 3.670314721e+01 3.670314714e+01 2.32 3.431187591e+01 3.431187584e+01 2.34 3.205028975e+01 3.205028968e+01 2.36 2.990095488e+01 2.990095481e+01 2.38 2.785024153e+01 2.785024146e+01 2.40 2.588803972e+01 2.588803966e+01 2.42 2.400723387e+01 2.400723381e+01 2.44 2.220305077e+01 2.220305072e+01 2.46 2.047241556e+01 2.047241553e+01 2.48 1.881349261e+01 1.881349258e+01 2.50 1.722536375e+01 1.722536373e+01 2.52 1.570766347e+01 1.570766345e+01 2.54 1.426021867e+01 1.426021864e+01 2.56 1.288283433e+01 1.288283431e+01 2.58 1.157523467e+01 1.157523465e+01 2.60 1.033706096e+01 1.033706095e+01 2.62 9.167865338e+00 9.167865322e+00 2.64 8.067098936e+00 8.067098920e+00 2.66 7.034100080e+00 7.034100066e+00 2.68 6.068082521e+00 6.068082507e+00 2.70 5.168124151e+00 5.168124138e+00 2.72 4.333156358e+00 4.333156346e+00 2.74 3.561954416e+00 3.561954392e+00 2.76 2.853128209e+00 2.853128196e+00 2.78 2.205116058e+00 2.205116046e+00 2.80 1.616178759e+00 1.616178748e+00 2.82 1.084396740e+00 1.084396731e+00 2.84 6.076699001e-01 6.076698990e-01 2.86 1.837203283e-01 1.837203205e-01 2.88 -1.899006687e-01 -1.899006688e-01 2.90 -5.158012804e-01 -5.158012805e-01 2.92 -7.967332854e-01 -7.967332854e-01 2.94 -1.035570237e+00 -1.035570237e+00 2.96 -1.235280053e+00 -1.235280053e+00 2.98 -1.398891533e+00 -1.398891533e+00 3.00 -1.529455027e+00 -1.529455027e+00 3.02 -1.629997903e+00 -1.629997903e+00 3.04 -1.703476167e+00 -1.703476167e+00 3.06 -1.752724501e+00 -1.752724501e+00 3.08 -1.780408081e+00 -1.780408081e+00 3.10 -1.788980722e+00 -1.788980722e+00 3.12 -1.780654912e+00 -1.780654912e+00 3.14 -1.757389635e+00 -1.757389635e+00 3.16 -1.720900874e+00 -1.720900874e+00 3.18 -1.672696463e+00 -1.672696463e+00 3.20 -1.614131159e+00 -1.614131159e+00 3.22 -1.546470414e+00 -1.546470414e+00 3.24 -1.470945849e+00 -1.470945849e+00 3.26 -1.388787759e+00 -1.388787759e+00 3.28 -1.301233106e+00 -1.301233106e+00 3.30 -1.209523131e+00 -1.209523131e+00 3.32 -1.114905326e+00 -1.114905326e+00 3.34 -1.018638819e+00 -1.018638819e+00 3.36 -9.219928748e-01 -9.219928748e-01 3.38 -8.262326237e-01 -8.262326237e-01 3.40 -7.325928075e-01 -7.325928075e-01 3.42 -6.422448609e-01 -6.422448609e-01 3.44 -5.562637441e-01 -5.562637441e-01 3.46 -4.755978776e-01 -4.755978776e-01 3.48 -4.010419448e-01 -4.010419448e-01 3.50 -3.332120442e-01 -3.332120442e-01 3.52 -2.725242997e-01 -2.725242997e-01 3.54 -2.191791621e-01 -2.191791621e-01 3.56 -1.731542680e-01 -1.731542680e-01 3.58 -1.342091601e-01 -1.342091601e-01 3.60 -1.019051912e-01 -1.019051912e-01 3.62 -7.564296848e-02 -7.564296848e-02 3.64 -5.471697719e-02 -5.471697719e-02 3.66 -3.838185627e-02 -3.838185627e-02 3.68 -2.591762856e-02 -2.591762856e-02 3.70 -1.667530974e-02 -1.667530974e-02 3.72 -1.008694969e-02 -1.008694969e-02 3.74 -5.642038037e-03 -5.642038037e-03 3.76 -2.857727982e-03 -2.857727982e-03 3.78 -1.274735408e-03 -1.274735408e-03 3.80 -4.815757888e-04 -4.815757888e-04 3.82 -1.455561194e-04 -1.455561194e-04 3.84 -3.228709637e-05 -3.228709637e-05 3.86 -4.580933050e-06 -4.580933050e-06 3.88 -3.292778715e-07 -3.292778715e-07 3.90 -7.804639476e-09 -7.804639476e-09 3.92 -2.511210752e-11 -2.511210752e-11 3.94 -1.241810042e-15 -1.241810042e-15 3.96 -7.348174536e-25 -7.348174536e-25 3.98 -1.062858113e-58 -1.062858113e-58 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 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