# 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 = HgTe # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan 2.124406110e+04 2.124406088e+04 nan nan 0.76 nan nan nan nan 1.808937712e+04 1.808937700e+04 nan nan 0.78 nan nan nan nan 1.544770056e+04 1.544770039e+04 nan nan 0.80 nan nan nan nan 1.324211293e+04 1.324211274e+04 nan nan 0.82 nan nan nan nan 1.140555997e+04 1.140555989e+04 nan nan 0.84 nan nan nan nan 9.872408269e+03 9.872408201e+03 nan nan 0.86 2.019691041e+04 2.019691055e+04 nan nan 8.579066547e+03 8.579066454e+03 nan nan 0.88 1.763118974e+04 1.763118983e+04 nan nan 7.474636091e+03 7.474636025e+03 nan nan 0.90 1.543402084e+04 1.543402096e+04 nan nan 6.526646784e+03 6.526646725e+03 nan nan 0.92 1.353557534e+04 1.353557545e+04 nan nan 5.711015906e+03 5.711015854e+03 nan nan 0.94 1.188139030e+04 1.188139036e+04 2.002705289e+04 2.002705258e+04 5.007370009e+03 5.007369963e+03 2.207678230e+04 2.207678194e+04 0.96 1.043827073e+04 1.043827082e+04 1.760896266e+04 1.760896238e+04 4.400062031e+03 4.400061991e+03 1.946284296e+04 1.946284264e+04 0.98 9.182924454e+03 9.182924500e+03 1.551698628e+04 1.551698603e+04 3.875091570e+03 3.875091535e+03 1.721846730e+04 1.721846706e+04 1.00 8.093155324e+03 8.093155384e+03 1.370400097e+04 1.370400074e+04 3.418673687e+03 3.418673655e+03 1.528210285e+04 1.528210264e+04 1.02 7.147709830e+03 7.147709885e+03 1.212922780e+04 1.212922759e+04 3.019850764e+03 3.019850746e+03 1.359508821e+04 1.359508795e+04 1.04 6.327324005e+03 6.327324056e+03 1.076294657e+04 1.076294638e+04 2.671780348e+03 2.671780332e+03 1.211121696e+04 1.211121678e+04 1.06 5.615447344e+03 5.615447391e+03 9.580492253e+03 9.580492081e+03 2.369271604e+03 2.369271589e+03 1.079998952e+04 1.079998936e+04 1.08 4.998399177e+03 4.998399215e+03 8.556155868e+03 8.556155711e+03 2.106624604e+03 2.106624591e+03 9.640344639e+03 9.640344490e+03 1.10 4.464513522e+03 4.464513563e+03 7.662858408e+03 7.662858265e+03 1.877583044e+03 1.877583032e+03 8.615130700e+03 8.615130564e+03 1.12 4.001834708e+03 4.001834741e+03 6.876018536e+03 6.876018406e+03 1.676300374e+03 1.676300364e+03 7.709162340e+03 7.709162184e+03 1.14 3.598001210e+03 3.598001245e+03 6.178409339e+03 6.178409220e+03 1.498445165e+03 1.498445156e+03 6.908773728e+03 6.908773614e+03 1.16 3.242313027e+03 3.242313060e+03 5.559978206e+03 5.559978092e+03 1.341194202e+03 1.341194185e+03 6.201609534e+03 6.201609377e+03 1.18 2.927546922e+03 2.927546948e+03 5.012971198e+03 5.012971140e+03 1.202293234e+03 1.202293220e+03 5.576701742e+03 5.576701647e+03 1.20 2.649007643e+03 2.649007668e+03 4.529476622e+03 4.529476569e+03 1.079711213e+03 1.079711210e+03 5.023599499e+03 5.023599369e+03 1.22 2.402289951e+03 2.402289974e+03 4.101154152e+03 4.101154064e+03 9.715628999e+02 9.715628964e+02 4.532233068e+03 4.532232987e+03 1.24 2.182533652e+03 2.182533673e+03 3.719316113e+03 3.719316067e+03 8.759197655e+02 8.759197603e+02 4.094007114e+03 4.094007001e+03 1.26 1.984802225e+03 1.984802244e+03 3.375681696e+03 3.375681592e+03 7.907941289e+02 7.907941260e+02 3.702467974e+03 3.702467902e+03 1.28 1.804970854e+03 1.804970873e+03 3.063770116e+03 3.063770076e+03 7.144235606e+02 7.144235580e+02 3.352768829e+03 3.352768811e+03 1.30 1.640381009e+03 1.640381026e+03 2.779673545e+03 2.779673508e+03 6.455478756e+02 6.455478727e+02 3.040942396e+03 3.040942351e+03 1.32 1.489468038e+03 1.489468053e+03 2.521298901e+03 2.521298843e+03 5.833630762e+02 5.833630735e+02 2.763433492e+03 2.763433436e+03 1.34 1.351005562e+03 1.351005574e+03 2.287193154e+03 2.287193123e+03 5.273174709e+02 5.273174684e+02 2.516649639e+03 2.516649576e+03 1.36 1.223938401e+03 1.223938413e+03 2.076123609e+03 2.076123559e+03 4.770219749e+02 4.770219726e+02 2.296839045e+03 2.296839020e+03 1.38 1.107455172e+03 1.107455183e+03 1.886861947e+03 1.886861901e+03 4.321545630e+02 4.321545609e+02 2.100212527e+03 2.100212474e+03 1.40 1.000979641e+03 1.000979651e+03 1.717966865e+03 1.717966839e+03 3.923563076e+02 3.923563057e+02 1.923234554e+03 1.923234541e+03 1.42 9.040507611e+02 9.040507705e+02 1.567703670e+03 1.567703616e+03 3.571880865e+02 3.571880848e+02 1.762963702e+03 1.762963663e+03 1.44 8.161900654e+02 8.161900742e+02 1.434060397e+03 1.434060373e+03 3.261242270e+02 3.261242250e+02 1.617120515e+03 1.617120481e+03 1.46 7.368592444e+02 7.368592540e+02 1.314816397e+03 1.314816401e+03 2.985622836e+02 2.985622832e+02 1.483911975e+03 1.483911951e+03 1.48 6.654759621e+02 6.654759711e+02 1.207670325e+03 1.207670303e+03 2.738556987e+02 2.738557000e+02 1.361997317e+03 1.361997292e+03 1.50 6.014467035e+02 6.014467107e+02 1.110439187e+03 1.110439167e+03 2.513781569e+02 2.513781543e+02 1.250458135e+03 1.250458106e+03 1.52 5.442064813e+02 5.442064880e+02 1.021314522e+03 1.021314503e+03 2.306127982e+02 2.306127968e+02 1.148579847e+03 1.148579825e+03 1.54 4.932509459e+02 4.932509522e+02 9.390678056e+02 9.390678079e+02 2.112244949e+02 2.112244941e+02 1.055669137e+03 1.055669122e+03 1.56 4.481383182e+02 4.481383241e+02 8.630043291e+02 8.630043131e+02 1.930534305e+02 1.930534321e+02 9.709963652e+02 9.709963466e+02 1.58 4.084487200e+02 4.084487255e+02 7.926790535e+02 7.926790467e+02 1.760344522e+02 1.760344514e+02 8.937970217e+02 8.937970043e+02 1.60 3.737252834e+02 3.737252886e+02 7.276858460e+02 7.276858184e+02 1.601293001e+02 1.601292994e+02 8.233053545e+02 8.233053346e+02 1.62 3.434399124e+02 3.434399172e+02 6.676145564e+02 6.676145506e+02 1.453056537e+02 1.453056531e+02 7.588016009e+02 7.588015824e+02 1.64 3.169919775e+02 3.169919820e+02 6.120719104e+02 6.120718986e+02 1.315352132e+02 1.315352126e+02 6.996493824e+02 6.996493653e+02 1.66 2.937292052e+02 2.937292081e+02 5.607124188e+02 5.607124198e+02 1.187927669e+02 1.187927664e+02 6.453065665e+02 6.453065535e+02 1.68 2.729919989e+02 2.729920049e+02 5.132633783e+02 5.132633681e+02 1.070534711e+02 1.070534707e+02 5.953117867e+02 5.953117719e+02 1.70 2.541811044e+02 2.541811102e+02 4.695306231e+02 4.695306186e+02 9.628969436e+01 9.628969393e+01 5.492558701e+02 5.492558589e+02 1.72 2.368283825e+02 2.368283873e+02 4.293770946e+02 4.293770860e+02 8.646913916e+01 8.646913877e+01 5.067518921e+02 5.067518813e+02 1.74 2.206273518e+02 2.206273569e+02 3.926837202e+02 3.926837116e+02 7.755421029e+01 7.755421013e+01 4.674346119e+02 4.674346082e+02 1.76 2.053980559e+02 2.053980579e+02 3.593199919e+02 3.593199839e+02 6.950183263e+01 6.950183292e+01 4.309879127e+02 4.309879053e+02 1.78 1.910316307e+02 1.910316322e+02 3.291350021e+02 3.291349980e+02 6.226352821e+01 6.226352825e+01 3.971671334e+02 3.971671265e+02 1.80 1.774639791e+02 1.774639838e+02 3.019571192e+02 3.019571154e+02 5.578580056e+01 5.578580079e+01 3.657947129e+02 3.657947065e+02 1.82 1.646600475e+02 1.646600510e+02 2.775951863e+02 2.775951799e+02 5.001086732e+01 5.001086694e+01 3.367325856e+02 3.367325812e+02 1.84 1.525968918e+02 1.525968938e+02 2.558404607e+02 2.558404548e+02 4.487770327e+01 4.487770346e+01 3.098600604e+02 3.098600522e+02 1.86 1.412548589e+02 1.412548607e+02 2.364689756e+02 2.364689725e+02 4.032325798e+01 4.032325815e+01 2.850700112e+02 2.850700060e+02 1.88 1.306162138e+02 1.306162155e+02 2.192437191e+02 2.192437162e+02 3.628355279e+01 3.628355267e+01 2.622698146e+02 2.622698098e+02 1.90 1.206649875e+02 1.206649891e+02 2.039161177e+02 2.039161128e+02 3.269438758e+01 3.269438748e+01 2.413785715e+02 2.413785660e+02 1.92 1.113860378e+02 1.113860393e+02 1.902275371e+02 1.902275325e+02 2.949179455e+01 2.949179445e+01 2.223200301e+02 2.223200270e+02 1.94 1.027634089e+02 1.027634103e+02 1.779141449e+02 1.779141425e+02 2.661322840e+01 2.661322832e+01 2.050140047e+02 2.050140017e+02 1.96 9.477867750e+01 9.477867879e+01 1.667200004e+02 1.667199980e+02 2.400074423e+01 2.400074416e+01 1.893704067e+02 1.893704019e+02 1.98 8.740989309e+01 8.740989428e+01 1.564190811e+02 1.564190789e+02 2.160587530e+01 2.160587523e+01 1.752868282e+02 1.752868262e+02 2.00 8.063103038e+01 8.063103126e+01 1.468382909e+02 1.468382872e+02 1.939387762e+01 1.939387756e+01 1.626479278e+02 1.626479252e+02 2.02 7.441163573e+01 7.441163654e+01 1.378674535e+02 1.378674512e+02 1.734440367e+01 1.734440364e+01 1.513255892e+02 1.513255875e+02 2.04 6.871662031e+01 6.871662106e+01 1.294462363e+02 1.294462341e+02 1.544723819e+01 1.544723817e+01 1.411800222e+02 1.411800199e+02 2.06 6.350628804e+01 6.350628891e+01 1.215367175e+02 1.215367155e+02 1.369597755e+01 1.369597752e+01 1.320622788e+02 1.320622772e+02 2.08 5.873672958e+01 5.873673038e+01 1.141046252e+02 1.141046233e+02 1.208450073e+01 1.208450071e+01 1.238188167e+02 1.238188147e+02 2.10 5.436073519e+01 5.436073578e+01 1.071154264e+02 1.071154246e+02 1.060642000e+01 1.060641998e+01 1.162985462e+02 1.162985443e+02 2.12 5.032937973e+01 5.032938027e+01 1.005353496e+02 1.005353479e+02 9.255110939e+00 9.255110925e+00 1.093622651e+02 1.093622632e+02 2.14 4.659436037e+01 4.659436086e+01 9.433283686e+01 9.433283523e+01 8.023721976e+00 8.023721964e+00 1.028931564e+02 1.028931542e+02 2.16 4.311097942e+01 4.311097987e+01 8.847982352e+01 8.847982198e+01 6.905198579e+00 6.905198593e+00 9.680525777e+01 9.680525567e+01 2.18 3.984133365e+01 3.984133406e+01 8.295241767e+01 8.295241621e+01 5.892332557e+00 5.892332554e+00 9.104541884e+01 9.104541685e+01 2.20 3.675685425e+01 3.675685463e+01 7.773063880e+01 7.773063742e+01 4.977842399e+00 4.977842410e+00 8.558608418e+01 8.558608299e+01 2.22 3.383909751e+01 3.383909785e+01 7.279731147e+01 7.279731016e+01 4.154489010e+00 4.154489019e+00 8.041301061e+01 8.041300915e+01 2.24 3.107806821e+01 3.107806852e+01 6.813682979e+01 6.813682855e+01 3.415224090e+00 3.415224079e+00 7.551630298e+01 7.551630188e+01 2.26 2.846867032e+01 2.846867059e+01 6.373461360e+01 6.373461242e+01 2.753357779e+00 2.753357786e+00 7.088702081e+01 7.088701977e+01 2.28 2.600736166e+01 2.600736191e+01 5.957730152e+01 5.957730040e+01 2.162715827e+00 2.162715826e+00 6.651606988e+01 6.651606889e+01 2.30 2.369065833e+01 2.369065855e+01 5.565309702e+01 5.565309645e+01 1.637740274e+00 1.637740265e+00 6.239371304e+01 6.239371211e+01 2.32 2.151490896e+01 2.151490916e+01 5.195186985e+01 5.195186872e+01 1.173484044e+00 1.173484037e+00 5.850940390e+01 5.850940302e+01 2.34 1.947628297e+01 1.947628309e+01 4.846488194e+01 4.846488142e+01 7.654738522e-01 7.654738515e-01 5.485177074e+01 5.485176991e+01 2.36 1.757075471e+01 1.757075486e+01 4.518418814e+01 4.518418820e+01 4.094777343e-01 4.094777380e-01 5.140865658e+01 5.140865580e+01 2.38 1.579409065e+01 1.579409079e+01 4.210192627e+01 4.210192488e+01 1.012833960e-01 1.012833894e-01 4.816721327e+01 4.816721253e+01 2.40 1.414184022e+01 1.414184034e+01 3.920979744e+01 3.920979701e+01 -1.634045022e-01 -1.634045047e-01 4.511406387e+01 4.511406318e+01 2.42 1.260933234e+01 1.260933241e+01 3.649886815e+01 3.649886775e+01 -3.889432199e-01 -3.889432198e-01 4.223554513e+01 4.223554447e+01 2.44 1.119167821e+01 1.119167828e+01 3.395954746e+01 3.395954708e+01 -5.796914518e-01 -5.796914532e-01 3.951803612e+01 3.951803550e+01 2.46 9.883782540e+00 9.883782614e+00 3.158163130e+01 3.158163094e+01 -7.399560759e-01 -7.399560765e-01 3.694836657e+01 3.694836677e+01 2.48 8.680364652e+00 8.680364700e+00 2.935438050e+01 2.935437982e+01 -8.739386682e-01 -8.739386687e-01 3.451428043e+01 3.451428022e+01 2.50 7.575991909e+00 7.575991949e+00 2.726664618e+01 2.726664587e+01 -9.856741919e-01 -9.856741922e-01 3.220489204e+01 3.220489184e+01 2.52 6.565127529e+00 6.565127564e+00 2.530705592e+01 2.530705563e+01 -1.078960319e+00 -1.078960320e+00 3.001105859e+01 3.001105823e+01 2.54 5.642193934e+00 5.642193964e+00 2.346426168e+01 2.346426087e+01 -1.157277521e+00 -1.157277521e+00 2.792555135e+01 2.792555151e+01 2.56 4.801651560e+00 4.801651586e+00 2.172725409e+01 2.172725384e+01 -1.223702389e+00 -1.223702389e+00 2.594294577e+01 2.594294587e+01 2.58 4.038090055e+00 4.038090077e+00 2.008573273e+01 2.008573250e+01 -1.280820862e+00 -1.280820862e+00 2.405921608e+01 2.405921547e+01 2.60 3.346324576e+00 3.346324589e+00 1.853049300e+01 1.853049273e+01 -1.330654188e+00 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