# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = CsLi # 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 nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan nan nan nan nan 0.94 nan nan nan nan 2.801947098e+03 nan nan nan 0.96 nan nan nan nan 2.559102577e+03 2.559102577e+03 nan nan 0.98 nan nan nan nan 2.339484793e+03 2.339484793e+03 nan nan 1.00 nan nan nan nan 2.140635108e+03 2.140635108e+03 nan nan 1.02 nan nan nan nan 1.960383178e+03 1.960383178e+03 nan nan 1.04 nan nan nan nan 1.796807863e+03 1.796807863e+03 nan nan 1.06 nan nan nan nan 1.648213600e+03 1.648213600e+03 nan nan 1.08 nan nan nan nan 1.513090892e+03 1.513090892e+03 nan nan 1.10 2.575998108e+03 2.575998108e+03 nan nan 1.390100662e+03 1.390100662e+03 nan nan 1.12 2.377956509e+03 2.377956509e+03 nan nan 1.278047392e+03 1.278047392e+03 nan nan 1.14 2.196427118e+03 2.196427118e+03 nan nan 1.175863581e+03 1.175863581e+03 nan nan 1.16 2.029887334e+03 2.029887334e+03 nan nan 1.082598238e+03 1.082598238e+03 nan nan 1.18 1.876978604e+03 1.876978604e+03 nan nan 9.973970539e+02 9.973970539e+02 nan nan 1.20 1.736471023e+03 1.736471023e+03 nan nan 9.194983060e+02 9.194983060e+02 nan nan 1.22 1.607265847e+03 1.607265847e+03 nan 2.429118173e+03 8.482189915e+02 8.482189915e+02 2.698284033e+03 nan 1.24 1.488368274e+03 1.488368274e+03 2.259290873e+03 2.259290873e+03 7.829444927e+02 7.829444927e+02 2.514579268e+03 2.514579268e+03 1.26 1.378883291e+03 1.378883291e+03 2.102288041e+03 2.102288041e+03 7.231246761e+02 7.231246761e+02 2.344492238e+03 2.344492238e+03 1.28 1.278002377e+03 1.278002377e+03 1.957041648e+03 1.957041648e+03 6.682663295e+02 6.682663295e+02 2.186898380e+03 2.186898380e+03 1.30 1.184991928e+03 1.184991928e+03 1.822582482e+03 1.822582482e+03 6.179235563e+02 6.179235563e+02 2.040776667e+03 2.040776667e+03 1.32 1.099188664e+03 1.099188664e+03 1.698030646e+03 1.698030646e+03 5.716942319e+02 5.716942319e+02 1.905199818e+03 1.905199818e+03 1.34 1.019990307e+03 1.019990307e+03 1.582587465e+03 1.582587465e+03 5.292159822e+02 5.292159822e+02 1.779326362e+03 1.779326362e+03 1.36 9.468471638e+02 9.468471638e+02 1.475524522e+03 1.475524522e+03 4.901602032e+02 4.901602032e+02 1.662388792e+03 1.662388792e+03 1.38 8.792635033e+02 8.792635033e+02 1.376177267e+03 1.376177267e+03 4.542290309e+02 4.542290309e+02 1.553687640e+03 1.553687640e+03 1.40 8.167854703e+02 8.167854703e+02 1.283937241e+03 1.283937241e+03 4.211512564e+02 4.211512564e+02 1.452584993e+03 1.452584993e+03 1.42 7.589980616e+02 7.589980616e+02 1.198250908e+03 1.198250908e+03 3.906808942e+02 3.906808942e+02 1.358498109e+03 1.358498109e+03 1.44 7.055229696e+02 7.055229696e+02 1.118614460e+03 1.118614460e+03 3.625977694e+02 3.625977694e+02 1.270892515e+03 1.270892515e+03 1.46 6.560167207e+02 6.560167207e+02 1.044562585e+03 1.044562585e+03 3.366982927e+02 3.366982927e+02 1.189280847e+03 1.189280847e+03 1.48 6.101640804e+02 6.101640804e+02 9.756708239e+02 9.756708239e+02 3.127985530e+02 3.127985530e+02 1.113214819e+03 1.113214819e+03 1.50 5.676759753e+02 5.676759753e+02 9.115497385e+02 9.115497385e+02 2.907304760e+02 2.907304760e+02 1.042285343e+03 1.042285343e+03 1.52 5.282894174e+02 5.282894174e+02 8.518427049e+02 8.518427049e+02 2.703417416e+02 2.703417416e+02 9.761156456e+02 9.761156456e+02 1.54 4.917637708e+02 4.917637708e+02 7.962238387e+02 7.962238387e+02 2.514941486e+02 2.514941486e+02 9.143586884e+02 9.143586884e+02 1.56 4.578775450e+02 4.578775450e+02 7.443927374e+02 7.443927374e+02 2.340615280e+02 2.340615280e+02 8.566977034e+02 8.566977034e+02 1.58 4.264274497e+02 4.264274497e+02 6.960732484e+02 6.960732484e+02 2.179286648e+02 2.179286648e+02 8.028399818e+02 8.028399818e+02 1.60 3.972271031e+02 3.972271031e+02 6.510109848e+02 6.510109848e+02 2.029907146e+02 2.029907146e+02 7.525159472e+02 7.525159472e+02 1.62 3.701049474e+02 3.701049474e+02 6.089734913e+02 6.089734913e+02 1.891518468e+02 1.891518468e+02 7.054769045e+02 7.054769045e+02 1.64 3.449028694e+02 3.449028694e+02 5.697446072e+02 5.697446072e+02 1.763241794e+02 1.763241794e+02 6.614929232e+02 6.614929232e+02 1.66 3.214781221e+02 3.214781221e+02 5.331264875e+02 5.331264875e+02 1.644279138e+02 1.644279138e+02 6.203521341e+02 6.203521341e+02 1.68 2.996973659e+02 2.996973659e+02 4.989353716e+02 4.989353716e+02 1.533893666e+02 1.533893666e+02 5.818593414e+02 5.818593414e+02 1.70 2.794387063e+02 2.794387063e+02 4.670023177e+02 4.670023177e+02 1.431422093e+02 1.431422093e+02 5.458328867e+02 5.458328867e+02 1.72 2.605893812e+02 2.605893812e+02 4.371699963e+02 4.371699963e+02 1.336246297e+02 1.336246297e+02 5.121048458e+02 5.121048458e+02 1.74 2.430467521e+02 2.430467521e+02 4.092930110e+02 4.092930110e+02 1.247802286e+02 1.247802286e+02 4.805206027e+02 4.805206027e+02 1.76 2.267156517e+02 2.267156517e+02 3.832359429e+02 3.832359429e+02 1.165572735e+02 1.165572735e+02 4.509356528e+02 4.509356528e+02 1.78 2.115086725e+02 2.115086725e+02 3.588744717e+02 3.588744717e+02 1.089081620e+02 1.089081620e+02 4.232157479e+02 4.232157479e+02 1.80 1.973452113e+02 1.973452113e+02 3.360928406e+02 3.360928406e+02 1.017891935e+02 1.017891935e+02 3.972367846e+02 3.972367846e+02 1.82 1.841507951e+02 1.841507951e+02 3.147818492e+02 3.147818492e+02 9.515966396e+01 9.515966396e+01 3.728837872e+02 3.728837872e+02 1.84 1.718568485e+02 1.718568485e+02 2.948438476e+02 2.948438476e+02 8.898374424e+01 8.898374424e+01 3.500493250e+02 3.500493250e+02 1.86 1.603996237e+02 1.603996237e+02 2.761856348e+02 2.761856348e+02 8.322738294e+01 8.322738294e+01 3.286330065e+02 3.286330065e+02 1.88 1.497203808e+02 1.497203808e+02 2.587208659e+02 2.587208659e+02 7.785950406e+01 7.785950406e+01 3.085429800e+02 3.085429800e+02 1.90 1.397652578e+02 1.397652578e+02 2.423696287e+02 2.423696287e+02 7.285182391e+01 7.285182391e+01 2.896930391e+02 2.896930391e+02 1.92 1.304834250e+02 1.304834250e+02 2.270573853e+02 2.270573853e+02 6.817804080e+01 6.817804080e+01 2.720029962e+02 2.720029962e+02 1.94 1.218279500e+02 1.218279500e+02 2.127149870e+02 2.127149870e+02 6.381407290e+01 6.381407290e+01 2.553982356e+02 2.553982356e+02 1.96 1.137558162e+02 1.137558162e+02 1.992782364e+02 1.992782364e+02 5.973782076e+01 5.973782076e+01 2.398091987e+02 2.398091987e+02 1.98 1.062263887e+02 1.062263887e+02 1.866874068e+02 1.866874068e+02 5.592887102e+01 5.592887102e+01 2.251712022e+02 2.251712022e+02 2.00 9.920193533e+01 9.920193533e+01 1.748870067e+02 1.748870067e+02 5.236842899e+01 5.236842899e+01 2.114239291e+02 2.114239291e+02 2.02 9.264754853e+01 9.264754853e+01 1.638254740e+02 1.638254740e+02 4.903917252e+01 4.903917252e+01 1.985117429e+02 1.985117429e+02 2.04 8.653053776e+01 8.653053776e+01 1.534548933e+02 1.534548933e+02 4.592512014e+01 4.592512014e+01 1.863823009e+02 1.863823009e+02 2.06 8.081999543e+01 8.081999543e+01 1.437302078e+02 1.437302078e+02 4.301125073e+01 4.301125073e+01 1.749867416e+02 1.749867416e+02 2.08 7.548801379e+01 7.548801379e+01 1.346104368e+02 1.346104368e+02 4.028412984e+01 4.028412984e+01 1.642794788e+02 1.642794788e+02 2.10 7.050862608e+01 7.050862608e+01 1.260574627e+02 1.260574627e+02 3.773132455e+01 3.773132455e+01 1.542179868e+02 1.542179868e+02 2.12 6.585727605e+01 6.585727605e+01 1.180353803e+02 1.180353803e+02 3.534110283e+01 3.534110283e+01 1.447627543e+02 1.447627543e+02 2.14 6.151114054e+01 6.151114054e+01 1.105107346e+02 1.105107346e+02 3.310255295e+01 3.310255295e+01 1.358765321e+02 1.358765321e+02 2.16 5.744880434e+01 5.744880434e+01 1.034518979e+02 1.034518979e+02 3.100508916e+01 3.100508916e+01 1.275244740e+02 1.275244740e+02 2.18 5.365104157e+01 5.365104157e+01 9.683065937e+01 9.683065937e+01 2.904016202e+01 2.904016202e+01 1.196740575e+02 1.196740575e+02 2.20 5.009964708e+01 5.009964708e+01 9.061991605e+01 9.061991605e+01 2.719906293e+01 2.719906293e+01 1.122947755e+02 1.122947755e+02 2.22 4.677769418e+01 4.677769418e+01 8.479422147e+01 8.479422147e+01 2.547357689e+01 2.547357689e+01 1.053580309e+02 1.053580309e+02 2.24 4.366964936e+01 4.366964936e+01 7.933005368e+01 7.933005368e+01 2.385634585e+01 2.385634585e+01 9.883699172e+01 9.883699172e+01 2.26 4.076110233e+01 4.076110233e+01 7.420532045e+01 7.420532045e+01 2.234045979e+01 2.234045979e+01 9.270614364e+01 9.270614364e+01 2.28 3.803868048e+01 3.803868048e+01 6.939923906e+01 6.939923906e+01 2.091941335e+01 2.091941335e+01 8.694219979e+01 8.694219979e+01 2.30 3.549001172e+01 3.549001172e+01 6.489231808e+01 6.489231808e+01 1.958715557e+01 1.958715557e+01 8.152353071e+01 8.152353071e+01 2.32 3.310364523e+01 3.310364523e+01 6.066625852e+01 6.066625852e+01 1.833805122e+01 1.833805122e+01 7.642937279e+01 7.642937279e+01 2.34 3.086897665e+01 3.086897665e+01 5.670386604e+01 5.670386604e+01 1.716684574e+01 1.716684574e+01 7.164017475e+01 7.164017475e+01 2.36 2.877617793e+01 2.877617793e+01 5.298844750e+01 5.298844750e+01 1.606863373e+01 1.606863373e+01 6.713762720e+01 6.713762720e+01 2.38 2.681613193e+01 2.681613193e+01 4.950540240e+01 4.950540240e+01 1.503883055e+01 1.503883055e+01 6.290478189e+01 6.290478189e+01 2.40 2.498037198e+01 2.498037198e+01 4.624047128e+01 4.624047128e+01 1.407314686e+01 1.407314686e+01 5.892575889e+01 5.892575889e+01 2.42 2.326102628e+01 2.326102628e+01 4.318011719e+01 4.318011719e+01 1.316756584e+01 1.316756584e+01 5.518545719e+01 5.518545719e+01 2.44 2.165076716e+01 2.165076716e+01 4.031151437e+01 4.031151437e+01 1.231832283e+01 1.231832283e+01 5.166969008e+01 5.166969008e+01 2.46 2.014276497e+01 2.014276497e+01 3.762241525e+01 3.762241525e+01 1.152163857e+01 1.152163857e+01 4.836499850e+01 4.836499850e+01 2.48 1.873032405e+01 1.873032405e+01 3.510216610e+01 3.510216610e+01 1.077451029e+01 1.077451029e+01 4.525910931e+01 4.525910931e+01 2.50 1.740765417e+01 1.740765417e+01 3.274019143e+01 3.274019143e+01 1.007383909e+01 1.007383909e+01 4.234026269e+01 4.234026269e+01 2.52 1.616948551e+01 1.616948551e+01 3.052649632e+01 3.052649632e+01 9.416686787e+00 9.416686787e+00 3.959738897e+01 3.959738897e+01 2.54 1.501057093e+01 1.501057093e+01 2.845170347e+01 2.845170347e+01 8.800299973e+00 8.800299973e+00 3.702005979e+01 3.702005979e+01 2.56 1.392588800e+01 1.392588800e+01 2.650701955e+01 2.650701955e+01 8.222098727e+00 8.222098727e+00 3.459854885e+01 3.459854885e+01 2.58 1.291092390e+01 1.291092390e+01 2.468420392e+01 2.468420392e+01 7.679666439e+00 7.679666439e+00 3.232363552e+01 3.232363552e+01 2.60 1.196143574e+01 1.196143574e+01 2.297553934e+01 2.297553934e+01 7.170740552e+00 7.170740552e+00 3.018663874e+01 3.018663874e+01 2.62 1.107335652e+01 1.107335652e+01 2.137379865e+01 2.137379865e+01 6.693198652e+00 6.693198652e+00 2.817925975e+01 2.817925975e+01 2.64 1.024287237e+01 1.024287237e+01 1.987210522e+01 1.987210522e+01 6.244937607e+00 6.244937607e+00 2.629389731e+01 2.629389731e+01 2.66 9.466404896e+00 9.466404896e+00 1.846431412e+01 1.846431412e+01 5.824272989e+00 5.824272989e+00 2.452336484e+01 2.452336484e+01 2.68 8.740595359e+00 8.740595359e+00 1.714452499e+01 1.714452499e+01 5.429469758e+00 5.429469758e+00 2.286071052e+01 2.286071052e+01 2.70 8.062290400e+00 8.062290400e+00 1.590723212e+01 1.590723212e+01 5.058909791e+00 5.058909791e+00 2.129954442e+01 2.129954442e+01 2.72 7.428529045e+00 7.428529045e+00 1.474726375e+01 1.474726375e+01 4.711048367e+00 4.711048367e+00 1.983388354e+01 1.983388354e+01 2.74 6.836530855e+00 6.836530855e+00 1.365987504e+01 1.365987504e+01 4.384523752e+00 4.384523752e+00 1.845803200e+01 1.845803200e+01 2.76 6.283380174e+00 6.283380174e+00 1.264060229e+01 1.264060229e+01 4.078027787e+00 4.078027787e+00 1.716659400e+01 1.716659400e+01 2.78 5.766832801e+00 5.766832801e+00 1.168527582e+01 1.168527582e+01 3.790334479e+00 3.790334479e+00 1.595449282e+01 1.595449282e+01 2.80 5.284817129e+00 5.284817129e+00 1.079000525e+01 1.079000525e+01 3.520300468e+00 3.520300468e+00 1.481695271e+01 1.481695271e+01 2.82 4.835140469e+00 4.835140469e+00 9.951158248e+00 9.951158248e+00 3.266858337e+00 3.266858337e+00 1.374948207e+01 1.374948207e+01 2.84 4.415750776e+00 4.415750776e+00 9.165340512e+00 9.165340512e+00 3.029010283e+00 3.029010283e+00 1.274782976e+01 1.274782976e+01 2.86 4.024727586e+00 4.024727586e+00 8.429376790e+00 8.429376790e+00 2.805822153e+00 2.805822153e+00 1.180792884e+01 1.180792884e+01 2.88 3.660273585e+00 3.660273585e+00 7.740293279e+00 7.740293279e+00 2.596417925e+00 2.596417925e+00 1.092622084e+01 1.092622084e+01 2.90 3.320706760e+00 3.320706760e+00 7.095301351e+00 7.095301351e+00 2.399974654e+00 2.399974654e+00 1.009919060e+01 1.009919060e+01 2.92 3.004453081e+00 3.004453081e+00 6.491782670e+00 6.491782670e+00 2.215717904e+00 2.215717904e+00 9.323515419e+00 9.323515419e+00 2.94 2.710039656e+00 2.710039656e+00 5.927275714e+00 5.927275714e+00 2.042917694e+00 2.042917694e+00 8.596070766e+00 8.596070766e+00 2.96 2.436088321e+00 2.436088321e+00 5.399463663e+00 5.399463663e+00 1.880884940e+00 1.880884940e+00 7.914025743e+00 7.914025743e+00 2.98 2.181309605e+00 2.181309605e+00 4.906163606e+00 4.906163606e+00 1.728968399e+00 1.728968399e+00 7.274654556e+00 7.274654556e+00 3.00 1.944497043e+00 1.944497043e+00 4.445317002e+00 4.445317002e+00 1.586552067e+00 1.586552067e+00 6.675402239e+00 6.675402239e+00 3.02 1.724521795e+00 1.724521795e+00 4.014981269e+00 4.014981269e+00 1.453053009e+00 1.453053009e+00 6.113857872e+00 6.113857872e+00 3.04 1.520232048e+00 1.520232048e+00 3.613195105e+00 3.613195105e+00 1.327919580e+00 1.327919580e+00 5.587663468e+00 5.587663468e+00 3.06 1.330732665e+00 1.330732665e+00 3.238351358e+00 3.238351358e+00 1.210629961e+00 1.210629961e+00 5.094850950e+00 5.094850950e+00 3.08 1.155123990e+00 1.155123990e+00 2.888849242e+00 2.888849242e+00 1.100690982e+00 1.100690982e+00 4.633482024e+00 4.633482024e+00 3.10 9.925344516e-01 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