# 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 = CdS2Zn # 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 2024-11-27 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 2.854708720e+04 2.854708713e+04 0.88 2.481418868e+04 2.481418861e+04 0.90 2.161223752e+04 2.161223745e+04 0.92 1.885716231e+04 1.885716225e+04 0.94 1.649044232e+04 1.649044227e+04 0.96 1.446230327e+04 1.446230323e+04 0.98 1.272696853e+04 1.272696850e+04 1.00 1.124313730e+04 1.124313726e+04 1.02 9.972342157e+03 9.972342124e+03 1.04 8.879072401e+03 8.879072371e+03 1.06 7.930204062e+03 7.930204034e+03 1.08 7.097246309e+03 7.097246290e+03 1.10 6.360539198e+03 6.360539175e+03 1.12 5.706083821e+03 5.706083804e+03 1.14 5.122568604e+03 5.122568583e+03 1.16 4.601035571e+03 4.601035554e+03 1.18 4.133765078e+03 4.133765064e+03 1.20 3.713682333e+03 3.713682321e+03 1.22 3.335070556e+03 3.335070545e+03 1.24 2.994492506e+03 2.994492495e+03 1.26 2.689990070e+03 2.689990060e+03 1.28 2.419532025e+03 2.419532016e+03 1.30 2.180570523e+03 2.180570515e+03 1.32 1.970096336e+03 1.970096328e+03 1.34 1.784807798e+03 1.784807796e+03 1.36 1.621371698e+03 1.621371696e+03 1.38 1.476697393e+03 1.476697394e+03 1.40 1.348057685e+03 1.348057684e+03 1.42 1.232953121e+03 1.232953122e+03 1.44 1.128968916e+03 1.128968913e+03 1.46 1.033974901e+03 1.033974902e+03 1.48 9.464146360e+02 9.464146325e+02 1.50 8.652831802e+02 8.652831770e+02 1.52 7.899747887e+02 7.899747857e+02 1.54 7.201756802e+02 7.201756775e+02 1.56 6.557154816e+02 6.557154792e+02 1.58 5.964384910e+02 5.964384888e+02 1.60 5.421588582e+02 5.421588564e+02 1.62 4.926598334e+02 4.926598316e+02 1.64 4.477007985e+02 4.477007974e+02 1.66 4.070268680e+02 4.070268669e+02 1.68 3.703785895e+02 3.703785882e+02 1.70 3.374978354e+02 3.374978342e+02 1.72 3.081261696e+02 3.081261685e+02 1.74 2.819965298e+02 2.819965290e+02 1.76 2.588269219e+02 2.588269212e+02 1.78 2.383231308e+02 2.383231302e+02 1.80 2.201854346e+02 2.201854340e+02 1.82 2.041122560e+02 2.041122555e+02 1.84 1.897984139e+02 1.897984133e+02 1.86 1.769335742e+02 1.769335736e+02 1.88 1.652145613e+02 1.652145609e+02 1.90 1.543777701e+02 1.543777696e+02 1.92 1.442343276e+02 1.442343272e+02 1.94 1.346782914e+02 1.346782910e+02 1.96 1.256591965e+02 1.256591961e+02 1.98 1.171500043e+02 1.171500040e+02 2.00 1.091326673e+02 1.091326673e+02 2.02 1.015921721e+02 1.015921720e+02 2.04 9.451411671e+01 9.451411639e+01 2.06 8.788450620e+01 8.788450612e+01 2.08 8.168974729e+01 8.168974711e+01 2.10 7.591615697e+01 7.591615690e+01 2.12 7.054910187e+01 7.054910180e+01 2.14 6.557211621e+01 6.557211613e+01 2.16 6.096638741e+01 6.096638717e+01 2.18 5.671060829e+01 5.671060807e+01 2.20 5.278100087e+01 5.278100072e+01 2.22 4.915149148e+01 4.915149144e+01 2.24 4.579405999e+01 4.579405980e+01 2.26 4.267934072e+01 4.267934059e+01 2.28 3.977747864e+01 3.977747855e+01 2.30 3.705926363e+01 3.705926355e+01 2.32 3.449747712e+01 3.449747705e+01 2.34 3.206829979e+01 3.206829972e+01 2.36 2.975253877e+01 2.975253870e+01 2.38 2.753636218e+01 2.753636211e+01 2.40 2.541124919e+01 2.541124920e+01 2.42 2.337302505e+01 2.337302505e+01 2.44 2.142020612e+01 2.142020612e+01 2.46 1.955235279e+01 1.955235279e+01 2.48 1.776915850e+01 1.776915850e+01 2.50 1.607026011e+01 1.607026012e+01 2.52 1.445525075e+01 1.445525075e+01 2.54 1.292367544e+01 1.292367541e+01 2.56 1.147501831e+01 1.147501828e+01 2.58 1.010869014e+01 1.010869012e+01 2.60 8.824015259e+00 8.824015238e+00 2.62 7.620218863e+00 7.620218844e+00 2.64 6.496414386e+00 6.496414368e+00 2.66 5.451591109e+00 5.451591093e+00 2.68 4.484601781e+00 4.484601811e+00 2.70 3.594152212e+00 3.594152250e+00 2.72 2.778788572e+00 2.778788581e+00 2.74 2.036887904e+00 2.036887897e+00 2.76 1.366649127e+00 1.366649142e+00 2.78 7.660847089e-01 7.660847222e-01 2.80 2.330142717e-01 2.330142754e-01 2.82 -2.349412500e-01 -2.349412467e-01 2.84 -6.403608049e-01 -6.403608020e-01 2.86 -9.860246931e-01 -9.860246905e-01 2.88 -1.274911937e+00 -1.274911935e+00 2.90 -1.510194793e+00 -1.510194791e+00 2.92 -1.695229757e+00 -1.695229755e+00 2.94 -1.833544699e+00 -1.833544698e+00 2.96 -1.928821761e+00 -1.928821760e+00 2.98 -1.984875755e+00 -1.984875754e+00 3.00 -2.005627761e+00 -2.005627760e+00 3.02 -1.995073827e+00 -1.995073827e+00 3.04 -1.957248736e+00 -1.957248736e+00 3.06 -1.896184992e+00 -1.896184992e+00 3.08 -1.815867394e+00 -1.815867394e+00 3.10 -1.720183827e+00 -1.720183827e+00 3.12 -1.612873195e+00 -1.612873195e+00 3.14 -1.497471818e+00 -1.497471818e+00 3.16 -1.377259992e+00 -1.377259992e+00 3.18 -1.255210901e+00 -1.255210901e+00 3.20 -1.133944509e+00 -1.133944509e+00 3.22 -1.015689544e+00 -1.015689544e+00 3.24 -9.022570364e-01 -9.022570364e-01 3.26 -7.950289937e-01 -7.950289937e-01 3.28 -6.949655449e-01 -6.949655449e-01 3.30 -6.026328611e-01 -6.026328611e-01 3.32 -5.182521916e-01 -5.182521916e-01 3.34 -4.417672178e-01 -4.417672178e-01 3.36 -3.729230215e-01 -3.729230215e-01 3.38 -3.113465473e-01 -3.113465473e-01 3.40 -2.566175508e-01 -2.566175508e-01 3.42 -2.083218246e-01 -2.083218246e-01 3.44 -1.660828728e-01 -1.660828728e-01 3.46 -1.295704759e-01 -1.295704759e-01 3.48 -9.848743086e-02 -9.848743086e-02 3.50 -7.254377738e-02 -7.254377738e-02 3.52 -5.143088795e-02 -5.143088795e-02 3.54 -3.479811084e-02 -3.479811084e-02 3.56 -2.222880920e-02 -2.222880920e-02 3.58 -1.322136193e-02 -1.322136193e-02 3.60 -7.188509260e-03 -7.188509260e-03 3.62 -3.483759443e-03 -3.483759443e-03 3.64 -1.452142528e-03 -1.452142528e-03 3.66 -4.941440540e-04 -4.941440540e-04 3.68 -1.267810327e-04 -1.267810327e-04 3.70 -2.159320908e-05 -2.159320908e-05 3.72 -1.964322916e-06 -1.964322916e-06 3.74 -6.369668368e-08 -6.369668368e-08 3.76 -3.155347997e-10 -3.155347997e-10 3.78 -2.851092639e-14 -2.851092639e-14 3.80 -3.267869361e-23 -3.267869361e-23 3.82 -1.407973616e-59 -1.407973616e-59 3.84 0.000000000e+00 0.000000000e+00 3.86 0.000000000e+00 0.000000000e+00 3.88 0.000000000e+00 0.000000000e+00 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