# 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 = Hg2TeZn # 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 1.253367382e+04 1.253367384e+04 0.96 1.102787013e+04 1.102787014e+04 0.98 9.731015547e+03 9.731015560e+03 1.00 8.611786093e+03 8.611786105e+03 1.02 7.644534847e+03 7.644534857e+03 1.04 6.807439569e+03 6.807439578e+03 1.06 6.079553379e+03 6.079553388e+03 1.08 5.440630092e+03 5.440630100e+03 1.10 4.874044214e+03 4.874044222e+03 1.12 4.368035627e+03 4.368035634e+03 1.14 3.915020993e+03 3.915020999e+03 1.16 3.510166733e+03 3.510166737e+03 1.18 3.149326755e+03 3.149326760e+03 1.20 2.828325923e+03 2.828325927e+03 1.22 2.542966618e+03 2.542966623e+03 1.24 2.289043148e+03 2.289043153e+03 1.26 2.062585211e+03 2.062585214e+03 1.28 1.860304873e+03 1.860304876e+03 1.30 1.679816959e+03 1.679816962e+03 1.32 1.519363590e+03 1.519363593e+03 1.34 1.377350980e+03 1.377350983e+03 1.36 1.252160686e+03 1.252160688e+03 1.38 1.142032824e+03 1.142032827e+03 1.40 1.044986600e+03 1.044986603e+03 1.42 9.589028419e+02 9.589028443e+02 1.44 8.817429085e+02 8.817429119e+02 1.46 8.117730974e+02 8.117731005e+02 1.48 7.476311280e+02 7.476311312e+02 1.50 6.882559683e+02 6.882559714e+02 1.52 6.328691655e+02 6.328691681e+02 1.54 5.809967155e+02 5.809967179e+02 1.56 5.324223053e+02 5.324223079e+02 1.58 4.870557493e+02 4.870557504e+02 1.60 4.448341649e+02 4.448341660e+02 1.62 4.056950797e+02 4.056950807e+02 1.64 3.695738585e+02 3.695738594e+02 1.66 3.364015884e+02 3.364015893e+02 1.68 3.060998332e+02 3.060998340e+02 1.70 2.785744270e+02 2.785744278e+02 1.72 2.537114689e+02 2.537114696e+02 1.74 2.313758543e+02 2.313758549e+02 1.76 2.114111978e+02 2.114111985e+02 1.78 1.936411227e+02 1.936411234e+02 1.80 1.778725489e+02 1.778725495e+02 1.82 1.639015831e+02 1.639015834e+02 1.84 1.515219743e+02 1.515219749e+02 1.86 1.405343449e+02 1.405343454e+02 1.88 1.307522907e+02 1.307522911e+02 1.90 1.220019630e+02 1.220019634e+02 1.92 1.141181999e+02 1.141182003e+02 1.94 1.069451437e+02 1.069451441e+02 1.96 1.003429677e+02 1.003429681e+02 1.98 9.419641139e+01 9.419641174e+01 2.00 8.842107758e+01 8.842107792e+01 2.02 8.296439071e+01 8.296439095e+01 2.04 7.779853823e+01 7.779853845e+01 2.06 7.290797337e+01 7.290797358e+01 2.08 6.828071748e+01 6.828071769e+01 2.10 6.390587947e+01 6.390587967e+01 2.12 5.977290444e+01 5.977290463e+01 2.14 5.587095519e+01 5.587095537e+01 2.16 5.218863685e+01 5.218863691e+01 2.18 4.871404998e+01 4.871405009e+01 2.20 4.543499444e+01 4.543499449e+01 2.22 4.233925916e+01 4.233925921e+01 2.24 3.941499699e+01 3.941499713e+01 2.26 3.665115199e+01 3.665115204e+01 2.28 3.403787273e+01 3.403787282e+01 2.30 3.156681412e+01 3.156681420e+01 2.32 2.923120556e+01 2.923120564e+01 2.34 2.702561207e+01 2.702561218e+01 2.36 2.494542952e+01 2.494542963e+01 2.38 2.298631103e+01 2.298631110e+01 2.40 2.114377067e+01 2.114377077e+01 2.42 1.941304543e+01 1.941304553e+01 2.44 1.778910019e+01 1.778910027e+01 2.46 1.626666409e+01 1.626666415e+01 2.48 1.484028083e+01 1.484028088e+01 2.50 1.350437982e+01 1.350437987e+01 2.52 1.225337041e+01 1.225337045e+01 2.54 1.108176041e+01 1.108176046e+01 2.56 9.984296361e+00 9.984296405e+00 2.58 8.956117376e+00 8.956117418e+00 2.60 7.992906769e+00 7.992906791e+00 2.62 7.091016242e+00 7.091016263e+00 2.64 6.247530497e+00 6.247530516e+00 2.66 5.460240192e+00 5.460240211e+00 2.68 4.727508166e+00 4.727508183e+00 2.70 4.048049833e+00 4.048049849e+00 2.72 3.420693469e+00 3.420693484e+00 2.74 2.844204066e+00 2.844204079e+00 2.76 2.317210864e+00 2.317210876e+00 2.78 1.838202191e+00 1.838202202e+00 2.80 1.405530709e+00 1.405530719e+00 2.82 1.017412606e+00 1.017412615e+00 2.84 6.719264122e-01 6.719264209e-01 2.86 3.670141005e-01 3.670141085e-01 2.88 1.004851040e-01 1.004851193e-01 2.90 -1.299762986e-01 -1.299762909e-01 2.92 -3.267996464e-01 -3.267996337e-01 2.94 -4.925124968e-01 -4.925124853e-01 2.96 -6.297197144e-01 -6.297197090e-01 2.98 -7.410772912e-01 -7.410772907e-01 3.00 -8.292603859e-01 -8.292603815e-01 3.02 -8.969254711e-01 -8.969254710e-01 3.04 -9.466668530e-01 -9.466668530e-01 3.06 -9.809683277e-01 -9.809683276e-01 3.08 -1.002151612e+00 -1.002151612e+00 3.10 -1.012324320e+00 -1.012324320e+00 3.12 -1.013331720e+00 -1.013331720e+00 3.14 -1.006718203e+00 -1.006718203e+00 3.16 -9.937059861e-01 -9.937059861e-01 3.18 -9.751992771e-01 -9.751992771e-01 3.20 -9.518207059e-01 -9.518207059e-01 3.22 -9.239816269e-01 -9.239816269e-01 3.24 -8.919779085e-01 -8.919779085e-01 3.26 -8.560898117e-01 -8.560898117e-01 3.28 -8.166560047e-01 -8.166560047e-01 3.30 -7.740997465e-01 -7.740997465e-01 3.32 -7.289134283e-01 -7.289134283e-01 3.34 -6.816322333e-01 -6.816322333e-01 3.36 -6.328173132e-01 -6.328173132e-01 3.38 -5.830438124e-01 -5.830438124e-01 3.40 -5.328880110e-01 -5.328880110e-01 3.42 -4.829156534e-01 -4.829156534e-01 3.44 -4.336729442e-01 -4.336729442e-01 3.46 -3.856790062e-01 -3.856790062e-01 3.48 -3.394184997e-01 -3.394184997e-01 3.50 -2.953340992e-01 -2.953340992e-01 3.52 -2.538189542e-01 -2.538189542e-01 3.54 -2.152093475e-01 -2.152093475e-01 3.56 -1.797778148e-01 -1.797778148e-01 3.58 -1.477270401e-01 -1.477270401e-01 3.60 -1.191848946e-01 -1.191848946e-01 3.62 -9.420104783e-02 -9.420104783e-02 3.64 -7.274562293e-02 -7.274562293e-02 3.66 -5.471039030e-02 -5.471039030e-02 3.68 -3.991295579e-02 -3.991295579e-02 3.70 -2.810426831e-02 -2.810426831e-02 3.72 -1.897950649e-02 -1.897950649e-02 3.74 -1.219200890e-02 -1.219200890e-02 3.76 -7.369471910e-03 -7.369471910e-03 3.78 -4.131363727e-03 -4.131363727e-03 3.80 -2.106652940e-03 -2.106652940e-03 3.82 -9.515173556e-04 -9.515173556e-04 3.84 -3.669333843e-04 -3.669333843e-04 3.86 -1.146235204e-04 -1.146235204e-04 3.88 -2.682135056e-05 -2.682135056e-05 3.90 -4.159570854e-06 -4.159570854e-06 3.92 -3.490153725e-07 -3.490153725e-07 3.94 -1.102375837e-08 -1.102375837e-08 3.96 -6.389815484e-11 -6.389815484e-11 3.98 -1.303169326e-14 -1.303169326e-14 4.00 -7.475579349e-22 -7.475579349e-22 4.02 -1.629049471e-42 -1.629049471e-42 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 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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