# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Zhou-X-W-Foster-M-E-van-Swol-F-B-et-al--Cd-Te-Se # implementation = 2014--Zhou-X-W--Cd-Te-Se--LAMMPS--ipr1 # composition = SeTe3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 2.00 2.738887192e+01 4.701789509e+01 5.561846570e+01 2.02 2.555174737e+01 4.431370131e+01 5.250873905e+01 2.04 2.382091037e+01 4.176323885e+01 4.956620297e+01 2.06 2.219068081e+01 3.935869645e+01 4.678177915e+01 2.08 2.065569690e+01 3.709191801e+01 4.414672827e+01 2.10 1.921080968e+01 3.495396661e+01 4.165247848e+01 2.12 1.785099058e+01 3.293505414e+01 3.929047824e+01 2.14 1.657123210e+01 3.102510494e+01 3.705193019e+01 2.16 1.536674769e+01 2.921465824e+01 3.492823519e+01 2.18 1.423305822e+01 2.749460585e+01 3.291110164e+01 2.20 1.316644328e+01 2.585642706e+01 3.099385631e+01 2.22 1.216425459e+01 2.429177963e+01 2.917251129e+01 2.24 1.122347357e+01 2.279142023e+01 2.744315442e+01 2.26 1.034238731e+01 2.135250109e+01 2.580590487e+01 2.28 9.516701116e+00 1.997313495e+01 2.425716020e+01 2.30 8.741276081e+00 1.865662274e+01 2.279352693e+01 2.32 8.010329814e+00 1.740446585e+01 2.141177720e+01 2.34 7.318067900e+00 1.621384692e+01 2.010861647e+01 2.36 6.659771816e+00 1.508521210e+01 1.888033856e+01 2.38 6.032737677e+00 1.401568803e+01 1.772238640e+01 2.40 5.436742340e+00 1.300255739e+01 1.662892365e+01 2.42 4.873180645e+00 1.204325484e+01 1.559265648e+01 2.44 4.343335290e+00 1.113536534e+01 1.460525860e+01 2.46 3.847442602e+00 1.027662532e+01 1.365866770e+01 2.48 3.383615815e+00 9.464925167e+00 1.274701949e+01 2.50 2.950056504e+00 8.698306490e+00 1.186814138e+01 2.52 2.545263046e+00 7.974937943e+00 1.102167188e+01 2.54 2.167795278e+00 7.293047512e+00 1.021181960e+01 2.56 1.816272068e+00 6.650805166e+00 9.441573194e+00 2.58 1.489369067e+00 6.046202465e+00 8.707745296e+00 2.60 1.185816692e+00 5.477030170e+00 8.012702236e+00 2.62 9.043980191e-01 4.941030122e+00 7.354730398e+00 2.64 6.439468721e-01 4.435848255e+00 6.732196482e+00 2.66 4.033459771e-01 3.959503449e+00 6.143532729e+00 2.68 1.815252479e-01 3.510293805e+00 5.587233491e+00 2.70 -2.253990300e-02 3.086838217e+00 5.061852715e+00 2.72 -2.098301864e-01 2.688264130e+00 4.566001116e+00 2.74 -3.812839320e-01 2.313010965e+00 4.098344233e+00 2.76 -5.377986085e-01 1.961330271e+00 3.657600715e+00 2.78 -6.802321383e-01 1.632073348e+00 3.242541808e+00 2.80 -8.094043229e-01 1.324197808e+00 2.851992308e+00 2.82 -9.260981037e-01 1.036700176e+00 2.484833211e+00 2.84 -1.031060736e+00 7.686147920e-01 2.140007243e+00 2.86 -1.125005045e+00 5.190122806e-01 1.816525493e+00 2.88 -1.208610457e+00 2.869984804e-01 1.513473799e+00 2.90 -1.282524130e+00 7.171321711e-02 1.230012231e+00 2.92 -1.347361859e+00 -1.276707543e-01 9.653597200e-01 2.94 -1.403709079e+00 -3.119490023e-01 7.187575346e-01 2.96 -1.452121730e+00 -4.818862761e-01 4.894193619e-01 2.98 -1.493126995e+00 -6.382176475e-01 2.764945435e-01 3.00 -1.527224143e+00 -7.816494889e-01 7.908647261e-02 3.02 -1.554885096e+00 -9.128603704e-01 -1.036162825e-01 3.04 -1.576555063e+00 -1.032502033e+00 -2.725119096e-01 3.06 -1.592653108e+00 -1.141200329e+00 -4.282551073e-01 3.08 -1.603572524e+00 -1.239555973e+00 -5.713758037e-01 3.10 -1.609681322e+00 -1.328145604e+00 -7.024368834e-01 3.12 -1.611322574e+00 -1.407522462e+00 -8.220746162e-01 3.14 -1.608814829e+00 -1.478217394e+00 -9.308942424e-01 3.16 -1.602452581e+00 -1.540739606e+00 -1.029795817e+00 3.18 -1.592506876e+00 -1.595577554e+00 -1.119269214e+00 3.20 -1.579226256e+00 -1.643199788e+00 -1.199937185e+00 3.22 -1.562838150e+00 -1.684055855e+00 -1.272276592e+00 3.24 -1.543550991e+00 -1.718577210e+00 -1.336745938e+00 3.26 -1.521557390e+00 -1.747178173e+00 -1.393785837e+00 3.28 -1.497038668e+00 -1.770256942e+00 -1.443819482e+00 3.30 -1.470171130e+00 -1.788196689e+00 -1.487253081e+00 3.32 -1.441134284e+00 -1.801366780e+00 -1.524476329e+00 3.34 -1.410120834e+00 -1.810124033e+00 -1.555862780e+00 3.36 -1.377347564e+00 -1.814814194e+00 -1.581770280e+00 3.38 -1.343064974e+00 -1.815773378e+00 -1.602541285e+00 3.40 -1.307561808e+00 -1.813329705e+00 -1.618503292e+00 3.42 -1.271158606e+00 -1.807804624e+00 -1.629969085e+00 3.44 -1.234183417e+00 -1.799514009e+00 -1.637237100e+00 3.46 -1.196924544e+00 -1.788768240e+00 -1.640591678e+00 3.48 -1.159562315e+00 -1.775870671e+00 -1.640303307e+00 3.50 -1.122095798e+00 -1.761113417e+00 -1.636628845e+00 3.52 -1.084296880e+00 -1.744769189e+00 -1.629811695e+00 3.54 -1.045731629e+00 -1.727078144e+00 -1.620081930e+00 3.56 -1.005870503e+00 -1.708229621e+00 -1.607656388e+00 3.58 -9.642606451e-01 -1.688340654e+00 -1.592738717e+00 3.60 -9.206834600e-01 -1.667436178e+00 -1.575519328e+00 3.62 -8.749096712e-01 -1.645438996e+00 -1.556175350e+00 3.64 -8.281404327e-01 -1.622177873e+00 -1.534870437e+00 3.66 -7.800979054e-01 -1.597417926e+00 -1.511754561e+00 3.68 -7.318443081e-01 -1.570907758e+00 -1.486963701e+00 3.70 -6.842493682e-01 -1.542428758e+00 -1.460619440e+00 3.72 -6.384332426e-01 -1.511830530e+00 -1.432828477e+00 3.74 -5.956329716e-01 -1.479045528e+00 -1.403682054e+00 3.76 -5.569479865e-01 -1.443974485e+00 -1.373255301e+00 3.78 -5.230540440e-01 -1.406819589e+00 -1.341606505e+00 3.80 -4.940254918e-01 -1.367711137e+00 -1.308776322e+00 3.82 -4.693279508e-01 -1.327020861e+00 -1.274787012e+00 3.84 -4.479860561e-01 -1.284800214e+00 -1.239641686e+00 3.86 -4.289009126e-01 -1.241469385e+00 -1.203323722e+00 3.88 -4.106308911e-01 -1.197020142e+00 -1.165796456e+00 3.90 -3.943253574e-01 -1.151860416e+00 -1.127003248e+00 3.92 -3.778418396e-01 -1.105876470e+00 -1.086868338e+00 3.94 -3.613100599e-01 -1.058938782e+00 -1.045298615e+00 3.96 -3.446913164e-01 -1.010904952e+00 -1.002186809e+00 3.98 -3.279433322e-01 -9.616244909e-01 -9.574165825e-01 4.00 -3.110213259e-01 -9.109460893e-01 -9.108701031e-01 4.02 -2.938796921e-01 -8.587281682e-01 -8.624387353e-01 4.04 -2.764745126e-01 -8.048535224e-01 -8.120375490e-01 4.06 -2.587670930e-01 -7.492488972e-01 -7.596241277e-01 4.08 -2.407288074e-01 -6.919103078e-01 -7.052220537e-01 4.10 -2.223474092e-01 -6.329344161e-01 -6.489486869e-01 4.12 -2.036348884e-01 -5.725554710e-01 -5.910459572e-01 4.14 -1.846366614e-01 -5.111854365e-01 -5.319110880e-01 4.16 -1.654414119e-01 -4.494516483e-01 -4.721214708e-01 4.18 -1.461901744e-01 -3.882208419e-01 -4.124440745e-01 4.20 -1.270823797e-01 -3.285919720e-01 -3.538164255e-01 4.22 -1.083758449e-01 -2.718369769e-01 -2.972884899e-01 4.24 -9.037759713e-02 -2.192754086e-01 -2.439309838e-01 4.26 -7.342368335e-02 -1.720892201e-01 -1.947436777e-01 4.28 -5.784888673e-02 -1.311158539e-01 -1.506018975e-01 4.30 -4.395065165e-02 -9.669602302e-02 -1.122217871e-01 4.32 -3.195349428e-02 -6.866479936e-02 -8.007225381e-02 4.34 -2.197917469e-02 -4.618415816e-02 -5.380676714e-02 4.36 -1.402509002e-02 -2.961951435e-02 -3.459441253e-02 4.38 -7.957150227e-03 -1.704245895e-02 -2.016370367e-02 4.40 -3.575499036e-03 -8.014716200e-03 -9.927734316e-03 4.42 -9.190114869e-04 -2.277243977e-03 -3.140198938e-03 4.44 6.364000704e-06 1.722750814e-05 2.603005869e-05 4.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 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