# 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 = HgS2Se # 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 2.538682249e+04 2.538682246e+04 0.90 2.212209476e+04 2.212209473e+04 0.92 1.932113319e+04 1.932113316e+04 0.94 1.691646235e+04 1.691646233e+04 0.96 1.485553276e+04 1.485553274e+04 0.98 1.309393073e+04 1.309393071e+04 1.00 1.158855860e+04 1.158855859e+04 1.02 1.029537547e+04 1.029537546e+04 1.04 9.173779552e+03 9.173779541e+03 1.06 8.191508464e+03 8.191508454e+03 1.08 7.324535432e+03 7.324535423e+03 1.10 6.555833201e+03 6.555833192e+03 1.12 5.872303333e+03 5.872303327e+03 1.14 5.262499981e+03 5.262499973e+03 1.16 4.716649192e+03 4.716649186e+03 1.18 4.226709113e+03 4.226709108e+03 1.20 3.786568709e+03 3.786568704e+03 1.22 3.391858979e+03 3.391858975e+03 1.24 3.039464067e+03 3.039464063e+03 1.26 2.726994389e+03 2.726994385e+03 1.28 2.451997625e+03 2.451997621e+03 1.30 2.211466622e+03 2.211466619e+03 1.32 2.001781842e+03 2.001781839e+03 1.34 1.818829430e+03 1.818829427e+03 1.36 1.658255710e+03 1.658255708e+03 1.38 1.515866443e+03 1.515866444e+03 1.40 1.388080371e+03 1.388080371e+03 1.42 1.272183811e+03 1.272183812e+03 1.44 1.166218108e+03 1.166218108e+03 1.46 1.068728406e+03 1.068728407e+03 1.48 9.786161137e+02 9.786161166e+02 1.50 8.950885772e+02 8.950885759e+02 1.52 8.176250411e+02 8.176250403e+02 1.54 7.459300905e+02 7.459300898e+02 1.56 6.798328793e+02 6.798328787e+02 1.58 6.191741638e+02 6.191741632e+02 1.60 5.637632830e+02 5.637632826e+02 1.62 5.133763182e+02 5.133763179e+02 1.64 4.677610955e+02 4.677610954e+02 1.66 4.266440550e+02 4.266440549e+02 1.68 3.897372034e+02 3.897372032e+02 1.70 3.567422289e+02 3.567422288e+02 1.72 3.273481124e+02 3.273481123e+02 1.74 3.012222085e+02 3.012222085e+02 1.76 2.780040112e+02 2.780040111e+02 1.78 2.573112441e+02 2.573112440e+02 1.80 2.387579918e+02 2.387579917e+02 1.82 2.219814043e+02 2.219814042e+02 1.84 2.066686617e+02 2.066686616e+02 1.86 1.925687589e+02 1.925687588e+02 1.88 1.794819806e+02 1.794819805e+02 1.90 1.672449161e+02 1.672449160e+02 1.92 1.557310825e+02 1.557310824e+02 1.94 1.448569558e+02 1.448569556e+02 1.96 1.345775071e+02 1.345775070e+02 1.98 1.248718391e+02 1.248718390e+02 2.00 1.157291042e+02 1.157291040e+02 2.02 1.071405234e+02 1.071405232e+02 2.04 9.909628864e+01 9.909628844e+01 2.06 9.158484500e+01 9.158484494e+01 2.08 8.459266268e+01 8.459266253e+01 2.10 7.810402835e+01 7.810402829e+01 2.12 7.210086443e+01 7.210086437e+01 2.14 6.656258154e+01 6.656258131e+01 2.16 6.146598781e+01 6.146598774e+01 2.18 5.678528103e+01 5.678528088e+01 2.20 5.249214379e+01 5.249214360e+01 2.22 4.855598757e+01 4.855598750e+01 2.24 4.494437097e+01 4.494437075e+01 2.26 4.162363052e+01 4.162363033e+01 2.28 3.855973160e+01 3.855973139e+01 2.30 3.571932916e+01 3.571932903e+01 2.32 3.307098298e+01 3.307098285e+01 2.34 3.058642055e+01 3.058642043e+01 2.36 2.824169605e+01 2.824169594e+01 2.38 2.601803409e+01 2.601803398e+01 2.40 2.390208837e+01 2.390208827e+01 2.42 2.188536697e+01 2.188536687e+01 2.44 1.996289683e+01 1.996289674e+01 2.46 1.813174972e+01 1.813174969e+01 2.48 1.639011681e+01 1.639011678e+01 2.50 1.473690260e+01 1.473690257e+01 2.52 1.317140453e+01 1.317140450e+01 2.54 1.169300626e+01 1.169300623e+01 2.56 1.030100684e+01 1.030100681e+01 2.58 8.994582911e+00 8.994582885e+00 2.60 7.772790322e+00 7.772790292e+00 2.62 6.634555895e+00 6.634555868e+00 2.64 5.578663652e+00 5.578663627e+00 2.66 4.603740920e+00 4.603740896e+00 2.68 3.708245182e+00 3.708245160e+00 2.70 2.890451885e+00 2.890451865e+00 2.72 2.148443477e+00 2.148443459e+00 2.74 1.480100056e+00 1.480100025e+00 2.76 8.830917480e-01 8.830917362e-01 2.78 3.548738467e-01 3.548738356e-01 2.80 -1.073156750e-01 -1.073156853e-01 2.82 -5.064550856e-01 -5.064550958e-01 2.84 -8.457339935e-01 -8.457339917e-01 2.86 -1.128544219e+00 -1.128544227e+00 2.88 -1.358465582e+00 -1.358465582e+00 2.90 -1.539246166e+00 -1.539246166e+00 2.92 -1.674777081e+00 -1.674777080e+00 2.94 -1.769060687e+00 -1.769060687e+00 2.96 -1.826172789e+00 -1.826172789e+00 2.98 -1.850218791e+00 -1.850218791e+00 3.00 -1.845284570e+00 -1.845284570e+00 3.02 -1.815383328e+00 -1.815383328e+00 3.04 -1.764400512e+00 -1.764400512e+00 3.06 -1.696039750e+00 -1.696039750e+00 3.08 -1.613773793e+00 -1.613773793e+00 3.10 -1.520805256e+00 -1.520805256e+00 3.12 -1.420042265e+00 -1.420042265e+00 3.14 -1.314093231e+00 -1.314093231e+00 3.16 -1.205282065e+00 -1.205282065e+00 3.18 -1.095679693e+00 -1.095679693e+00 3.20 -9.871403027e-01 -9.871403027e-01 3.22 -8.813247792e-01 -8.813247792e-01 3.24 -7.796957283e-01 -7.796957283e-01 3.26 -6.834838483e-01 -6.834838483e-01 3.28 -5.936470781e-01 -5.936470781e-01 3.30 -5.108494482e-01 -5.108494482e-01 3.32 -4.354677139e-01 -4.354677139e-01 3.34 -3.676184006e-01 -3.676184006e-01 3.36 -3.071992527e-01 -3.071992527e-01 3.38 -2.539408927e-01 -2.539408927e-01 3.40 -2.074619986e-01 -2.074619986e-01 3.42 -1.673183931e-01 -1.673183931e-01 3.44 -1.330360964e-01 -1.330360964e-01 3.46 -1.041234693e-01 -1.041234693e-01 3.48 -8.006860862e-02 -8.006860862e-02 3.50 -6.033874380e-02 -6.033874380e-02 3.52 -4.439619024e-02 -4.439619024e-02 3.54 -3.172767567e-02 -3.172767567e-02 3.56 -2.186907368e-02 -2.186907368e-02 3.58 -1.441067955e-02 -1.441067955e-02 3.60 -8.981678977e-03 -8.981678977e-03 3.62 -5.226786124e-03 -5.226786124e-03 3.64 -2.794106644e-03 -2.794106644e-03 3.66 -1.342854810e-03 -1.342854810e-03 3.68 -5.633750633e-04 -5.633750633e-04 3.70 -1.979433256e-04 -1.979433256e-04 3.72 -5.483851749e-05 -5.483851749e-05 3.74 -1.093647312e-05 -1.093647312e-05 3.76 -1.358863182e-06 -1.358863182e-06 3.78 -8.244300741e-08 -8.244300741e-08 3.80 -1.564023026e-09 -1.564023026e-09 3.82 -3.727576298e-12 -3.727576298e-12 3.84 -1.232724937e-16 -1.232724937e-16 3.86 -4.989285676e-26 -4.989285676e-26 3.88 -3.316719755e-58 -3.316719755e-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