# 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 = CdHgTe2 # 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 2.072134736e+04 2.072134730e+04 0.96 1.823028935e+04 1.823028930e+04 0.98 1.607028762e+04 1.607028756e+04 1.00 1.419165402e+04 1.419165398e+04 1.02 1.255524427e+04 1.255524423e+04 1.04 1.113120524e+04 1.113120521e+04 1.06 9.894272628e+03 9.894272598e+03 1.08 8.820669598e+03 8.820669570e+03 1.10 7.887140152e+03 7.887140126e+03 1.12 7.071386857e+03 7.071386833e+03 1.14 6.354459553e+03 6.354459530e+03 1.16 5.721440067e+03 5.721440049e+03 1.18 5.160175101e+03 5.160175085e+03 1.20 4.661178570e+03 4.661178556e+03 1.22 4.217009551e+03 4.217009538e+03 1.24 3.820681262e+03 3.820681249e+03 1.26 3.465393001e+03 3.465392990e+03 1.28 3.145244957e+03 3.145244947e+03 1.30 2.855614173e+03 2.855614163e+03 1.32 2.592879510e+03 2.592879501e+03 1.34 2.354224521e+03 2.354224513e+03 1.36 2.137775663e+03 2.137775655e+03 1.38 1.942358748e+03 1.942358741e+03 1.40 1.766890434e+03 1.766890427e+03 1.42 1.610043754e+03 1.610043748e+03 1.44 1.470207225e+03 1.470207221e+03 1.46 1.345528972e+03 1.345528973e+03 1.48 1.234019207e+03 1.234019214e+03 1.50 1.133711654e+03 1.133711647e+03 1.52 1.042847321e+03 1.042847319e+03 1.54 9.600000913e+02 9.600000908e+02 1.56 8.840666868e+02 8.840666953e+02 1.58 8.141532391e+02 8.141532360e+02 1.60 7.495092308e+02 7.495092280e+02 1.62 6.895385763e+02 6.895385736e+02 1.64 6.337917621e+02 6.337917597e+02 1.66 5.819233188e+02 5.819233165e+02 1.68 5.336742810e+02 5.336742789e+02 1.70 4.888716521e+02 4.888716503e+02 1.72 4.474057105e+02 4.474057087e+02 1.74 4.091888658e+02 4.091888647e+02 1.76 3.741246968e+02 3.741246955e+02 1.78 3.420984806e+02 3.420984789e+02 1.80 3.129768670e+02 3.129768659e+02 1.82 2.866092735e+02 2.866092730e+02 1.84 2.628302507e+02 2.628302498e+02 1.86 2.414624350e+02 2.414624342e+02 1.88 2.223194970e+02 2.223194964e+02 1.90 2.052081089e+02 2.052081084e+02 1.92 1.899287112e+02 1.899287107e+02 1.94 1.762766446e+02 1.762766442e+02 1.96 1.640465914e+02 1.640465910e+02 1.98 1.530414973e+02 1.530414969e+02 2.00 1.430831655e+02 1.430831651e+02 2.02 1.340185881e+02 1.340185877e+02 2.04 1.257172382e+02 1.257172378e+02 2.06 1.180635740e+02 1.180635736e+02 2.08 1.109553733e+02 1.109553729e+02 2.10 1.043088630e+02 1.043088627e+02 2.12 9.806248211e+01 9.806248176e+01 2.14 9.217455248e+01 9.217455215e+01 2.16 8.661625129e+01 8.661625120e+01 2.18 8.136542373e+01 8.136542352e+01 2.20 7.640391871e+01 7.640391862e+01 2.22 7.171616095e+01 7.171616087e+01 2.24 6.728781863e+01 6.728781832e+01 2.26 6.310518388e+01 6.310518380e+01 2.28 5.915534573e+01 5.915534555e+01 2.30 5.542660180e+01 5.542660161e+01 2.32 5.190869806e+01 5.190869788e+01 2.34 4.859275316e+01 4.859275289e+01 2.36 4.547083270e+01 4.547083247e+01 2.38 4.253530712e+01 4.253530697e+01 2.40 3.977826487e+01 3.977826464e+01 2.42 3.719117898e+01 3.719117880e+01 2.44 3.476482932e+01 3.476482910e+01 2.46 3.248933394e+01 3.248933382e+01 2.48 3.035422480e+01 3.035422469e+01 2.50 2.834857444e+01 2.834857433e+01 2.52 2.646118166e+01 2.646118155e+01 2.54 2.468082631e+01 2.468082620e+01 2.56 2.299659373e+01 2.299659363e+01 2.58 2.139825768e+01 2.139825759e+01 2.60 1.987669034e+01 1.987669032e+01 2.62 1.842424244e+01 1.842424242e+01 2.64 1.703501274e+01 1.703501273e+01 2.66 1.570491606e+01 1.570491604e+01 2.68 1.443148854e+01 1.443148852e+01 2.70 1.321345025e+01 1.321345024e+01 2.72 1.205016214e+01 1.205016212e+01 2.74 1.094118338e+01 1.094118335e+01 2.76 9.886058471e+00 9.886058437e+00 2.78 8.884279205e+00 8.884279174e+00 2.80 7.935291388e+00 7.935291358e+00 2.82 7.038492898e+00 7.038492869e+00 2.84 6.193227810e+00 6.193227783e+00 2.86 5.398780505e+00 5.398780480e+00 2.88 4.654370370e+00 4.654370340e+00 2.90 3.959145781e+00 3.959145786e+00 2.92 3.312180765e+00 3.312180738e+00 2.94 2.712470524e+00 2.712470499e+00 2.96 2.158928495e+00 2.158928491e+00 2.98 1.650383929e+00 1.650383949e+00 3.00 1.185581050e+00 1.185581051e+00 3.02 7.631789977e-01 7.631790006e-01 3.04 3.817542281e-01 3.817542307e-01 3.06 3.980258102e-02 3.980258334e-02 3.08 -2.642551363e-01 -2.642551342e-01 3.10 -5.320666411e-01 -5.320666393e-01 3.12 -7.653396793e-01 -7.653396776e-01 3.14 -9.658317814e-01 -9.658317800e-01 3.16 -1.135338477e+00 -1.135338476e+00 3.18 -1.275680377e+00 -1.275680377e+00 3.20 -1.388689687e+00 -1.388689687e+00 3.22 -1.476197084e+00 -1.476197084e+00 3.24 -1.540020029e+00 -1.540020029e+00 3.26 -1.581953815e+00 -1.581953815e+00 3.28 -1.603766647e+00 -1.603766647e+00 3.30 -1.607199709e+00 -1.607199708e+00 3.32 -1.593972354e+00 -1.593972354e+00 3.34 -1.565791224e+00 -1.565791224e+00 3.36 -1.524360373e+00 -1.524360373e+00 3.38 -1.471388076e+00 -1.471388076e+00 3.40 -1.408586077e+00 -1.408586077e+00 3.42 -1.337659399e+00 -1.337659399e+00 3.44 -1.260288936e+00 -1.260288936e+00 3.46 -1.178111662e+00 -1.178111662e+00 3.48 -1.092701827e+00 -1.092701827e+00 3.50 -1.005553338e+00 -1.005553338e+00 3.52 -9.180626105e-01 -9.180626105e-01 3.54 -8.315119571e-01 -8.315119571e-01 3.56 -7.470539699e-01 -7.470539699e-01 3.58 -6.656974883e-01 -6.656974883e-01 3.60 -5.882957839e-01 -5.882957838e-01 3.62 -5.155376482e-01 -5.155376482e-01 3.64 -4.479421042e-01 -4.479421042e-01 3.66 -3.858574671e-01 -3.858574671e-01 3.68 -3.294654558e-01 -3.294654558e-01 3.70 -2.787909551e-01 -2.787909551e-01 3.72 -2.337178232e-01 -2.337178232e-01 3.74 -1.940107555e-01 -1.940107555e-01 3.76 -1.593426044e-01 -1.593426044e-01 3.78 -1.293256737e-01 -1.293256737e-01 3.80 -1.035444196e-01 -1.035444196e-01 3.82 -8.158591357e-02 -8.158591357e-02 3.84 -6.306377885e-02 -6.306377885e-02 3.86 -4.763164002e-02 -4.763164002e-02 3.88 -3.498379949e-02 -3.498379949e-02 3.90 -2.484381709e-02 -2.484381709e-02 3.92 -1.694539259e-02 -1.694539259e-02 3.94 -1.101349663e-02 -1.101349663e-02 3.96 -6.754700804e-03 -6.754700804e-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