# 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 = STe2Zn # 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 2.024724742e+04 2.024724747e+04 0.96 1.778707972e+04 1.778707976e+04 0.98 1.566225368e+04 1.566225372e+04 1.00 1.382278432e+04 1.382278436e+04 1.02 1.222978030e+04 1.222978033e+04 1.04 1.085053272e+04 1.085053275e+04 1.06 9.652737772e+03 9.652737795e+03 1.08 8.605489251e+03 8.605489273e+03 1.10 7.684176113e+03 7.684176134e+03 1.12 6.872955956e+03 6.872955975e+03 1.14 6.160570133e+03 6.160570151e+03 1.16 5.536094859e+03 5.536094873e+03 1.18 4.988071966e+03 4.988071979e+03 1.20 4.504751160e+03 4.504751172e+03 1.22 4.075001928e+03 4.075001939e+03 1.24 3.689403520e+03 3.689403532e+03 1.26 3.341309655e+03 3.341309664e+03 1.28 3.026767614e+03 3.026767622e+03 1.30 2.742970923e+03 2.742970931e+03 1.32 2.487282900e+03 2.487282908e+03 1.34 2.257232162e+03 2.257232169e+03 1.36 2.050637934e+03 2.050637941e+03 1.38 1.865515420e+03 1.865515426e+03 1.40 1.699859151e+03 1.699859156e+03 1.42 1.551506465e+03 1.551506471e+03 1.44 1.418127767e+03 1.418127772e+03 1.46 1.297396614e+03 1.297396617e+03 1.48 1.187297155e+03 1.187297155e+03 1.50 1.086366857e+03 1.086366863e+03 1.52 9.936648580e+02 9.936648616e+02 1.54 9.085418390e+02 9.085418414e+02 1.56 8.304851472e+02 8.304851457e+02 1.58 7.590414173e+02 7.590414197e+02 1.60 6.937500893e+02 6.937500914e+02 1.62 6.341228188e+02 6.341228208e+02 1.64 5.796660564e+02 5.796660581e+02 1.66 5.299188091e+02 5.299188107e+02 1.68 4.844901276e+02 4.844901291e+02 1.70 4.430789637e+02 4.430789650e+02 1.72 4.054609294e+02 4.054609306e+02 1.74 3.714483300e+02 3.714483308e+02 1.76 3.408529283e+02 3.408529293e+02 1.78 3.134664515e+02 3.134664527e+02 1.80 2.890510939e+02 2.890510948e+02 1.82 2.673366036e+02 2.673366041e+02 1.84 2.480229117e+02 2.480229125e+02 1.86 2.307873749e+02 2.307873757e+02 1.88 2.152976521e+02 2.152976526e+02 1.90 2.012311712e+02 2.012311717e+02 1.92 1.883002084e+02 1.883002090e+02 1.94 1.762775635e+02 1.762775641e+02 1.96 1.650117351e+02 1.650117357e+02 1.98 1.544185812e+02 1.544185817e+02 2.00 1.444516752e+02 1.444516757e+02 2.02 1.350751893e+02 1.350751897e+02 2.04 1.262539799e+02 1.262539803e+02 2.06 1.179530378e+02 1.179530382e+02 2.08 1.101384198e+02 1.101384202e+02 2.10 1.027779954e+02 1.027779958e+02 2.12 9.584198431e+01 9.584198471e+01 2.14 8.930353702e+01 8.930353741e+01 2.16 8.313944923e+01 8.313944934e+01 2.18 7.733055557e+01 7.733055581e+01 2.20 7.186120255e+01 7.186120266e+01 2.22 6.671779977e+01 6.671779988e+01 2.24 6.188718575e+01 6.188718609e+01 2.26 5.735568615e+01 5.735568625e+01 2.28 5.310900168e+01 5.310900189e+01 2.30 4.913247000e+01 4.913247021e+01 2.32 4.541144373e+01 4.541144393e+01 2.34 4.193172911e+01 4.193172940e+01 2.36 3.868001068e+01 3.868001093e+01 2.38 3.564413502e+01 3.564413519e+01 2.40 3.281310526e+01 3.281310551e+01 2.42 3.017670992e+01 3.017671014e+01 2.44 2.772489148e+01 2.772489171e+01 2.46 2.544718479e+01 2.544718492e+01 2.48 2.333251368e+01 2.333251381e+01 2.50 2.136930140e+01 2.136930152e+01 2.52 1.954568571e+01 1.954568583e+01 2.54 1.784977726e+01 1.784977737e+01 2.56 1.626997508e+01 1.626997518e+01 2.58 1.479533048e+01 1.479533058e+01 2.60 1.341592740e+01 1.341592744e+01 2.62 1.212322397e+01 1.212322401e+01 2.64 1.091027951e+01 1.091027954e+01 2.66 9.771785553e+00 9.771785583e+00 2.68 8.703851269e+00 8.703851297e+00 2.70 7.703572913e+00 7.703572939e+00 2.72 6.768525020e+00 6.768525045e+00 2.74 5.896367992e+00 5.896368023e+00 2.76 5.084684052e+00 5.084684081e+00 2.78 4.330980086e+00 4.330980113e+00 2.80 3.632731179e+00 3.632731204e+00 2.82 2.987418696e+00 2.987418719e+00 2.84 2.392568754e+00 2.392568775e+00 2.86 1.845793773e+00 1.845793793e+00 2.88 1.344834800e+00 1.344834829e+00 2.90 8.876011714e-01 8.876011777e-01 2.92 4.722012190e-01 4.722012433e-01 2.94 9.695884907e-02 9.695887105e-02 2.96 -2.395917383e-01 -2.395917312e-01 2.98 -5.387379200e-01 -5.387379271e-01 3.00 -8.016483084e-01 -8.016483047e-01 3.02 -1.029453150e+00 -1.029453151e+00 3.04 -1.223329669e+00 -1.223329670e+00 3.06 -1.384568856e+00 -1.384568857e+00 3.08 -1.514605913e+00 -1.514605914e+00 3.10 -1.615012795e+00 -1.615012796e+00 3.12 -1.687473288e+00 -1.687473289e+00 3.14 -1.733763289e+00 -1.733763290e+00 3.16 -1.755741194e+00 -1.755741194e+00 3.18 -1.755341492e+00 -1.755341492e+00 3.20 -1.734567382e+00 -1.734567382e+00 3.22 -1.695481621e+00 -1.695481621e+00 3.24 -1.640195521e+00 -1.640195521e+00 3.26 -1.570855992e+00 -1.570855992e+00 3.28 -1.489630621e+00 -1.489630621e+00 3.30 -1.398690779e+00 -1.398690780e+00 3.32 -1.300192832e+00 -1.300192832e+00 3.34 -1.196257563e+00 -1.196257563e+00 3.36 -1.088948020e+00 -1.088948020e+00 3.38 -9.802460656e-01 -9.802460656e-01 3.40 -8.720279750e-01 -8.720279750e-01 3.42 -7.660395688e-01 -7.660395688e-01 3.44 -6.638714043e-01 -6.638714043e-01 3.46 -5.669346760e-01 -5.669346760e-01 3.48 -4.764385446e-01 -4.764385446e-01 3.50 -3.933696992e-01 -3.933696992e-01 3.52 -3.184750380e-01 -3.184750380e-01 3.54 -2.522484433e-01 -2.522484433e-01 3.56 -1.949227342e-01 -1.949227342e-01 3.58 -1.464680342e-01 -1.464680342e-01 3.60 -1.065979732e-01 -1.065979732e-01 3.62 -7.478535627e-02 -7.478535627e-02 3.64 -5.028906723e-02 -5.028906723e-02 3.66 -3.219386204e-02 -3.219386204e-02 3.68 -1.946401154e-02 -1.946401154e-02 3.70 -1.101004129e-02 -1.101004129e-02 3.72 -5.764692763e-03 -5.764692763e-03 3.74 -2.759750748e-03 -2.759750748e-03 3.76 -1.190723107e-03 -1.190723107e-03 3.78 -4.544105045e-04 -4.544105045e-04 3.80 -1.491250927e-04 -1.491250927e-04 3.82 -4.022021914e-05 -4.022021914e-05 3.84 -8.299273832e-06 -8.299273832e-06 3.86 -1.169235533e-06 -1.169235533e-06 3.88 -9.291967251e-08 -9.291967251e-08 3.90 -2.998397844e-09 -2.998397844e-09 3.92 -2.153308273e-11 -2.153308273e-11 3.94 -9.729421534e-15 -9.729421534e-15 3.96 -1.097650559e-20 -1.097650559e-20 3.98 -3.326058356e-34 -3.326058356e-34 4.00 -4.903357633e-95 -4.903357633e-95 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