# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1998--Liu-X-Y-Adams-J-B--Al-Mg # implementation = 1998--Liu-X-Y--Al-Mg--LAMMPS--ipr1 # composition = AlMg # 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 8.300095882e+01 8.300095882e+01 nan nan 0.90 nan nan nan nan 7.732136924e+01 7.732136924e+01 nan nan 0.92 nan nan nan nan 7.210121098e+01 7.210121098e+01 nan nan 0.94 nan nan nan nan 6.732081904e+01 6.732081904e+01 nan nan 0.96 nan nan nan nan 6.297644312e+01 6.297644312e+01 nan nan 0.98 nan nan nan nan 5.899592431e+01 5.899592431e+01 nan nan 1.00 8.661276234e+01 8.661276234e+01 nan nan 5.532795454e+01 5.532795454e+01 nan nan 1.02 8.109056814e+01 8.109056814e+01 nan nan 5.191568768e+01 5.191568768e+01 nan nan 1.04 7.608867108e+01 7.608867108e+01 nan nan 4.871237275e+01 4.871237275e+01 nan nan 1.06 7.154559603e+01 7.154559603e+01 nan nan 4.567857441e+01 4.567857441e+01 nan nan 1.08 6.737405706e+01 6.737405706e+01 nan nan 4.276993915e+01 4.276993915e+01 nan nan 1.10 6.351866583e+01 6.351866583e+01 nan nan 3.996540128e+01 3.996540128e+01 nan nan 1.12 5.991947427e+01 5.991947427e+01 nan nan 3.729078350e+01 3.729078350e+01 nan nan 1.14 5.653334232e+01 5.653334232e+01 7.558933074e+01 7.558933074e+01 3.475292411e+01 3.475292411e+01 8.039651796e+01 8.039651796e+01 1.16 5.337222450e+01 5.337222450e+01 7.098044387e+01 7.098044387e+01 3.234623557e+01 3.234623557e+01 7.572100795e+01 7.572100795e+01 1.18 5.047055254e+01 5.047055254e+01 6.668243643e+01 6.668243643e+01 3.006383312e+01 3.006383312e+01 7.123627957e+01 7.123627957e+01 1.20 4.776809912e+01 4.776809912e+01 6.273545248e+01 6.273545248e+01 2.792188869e+01 2.792188869e+01 6.699530225e+01 6.699530225e+01 1.22 4.522877218e+01 4.522877218e+01 5.911377316e+01 5.911377316e+01 2.590573962e+01 2.590573962e+01 6.308790177e+01 6.308790177e+01 1.24 4.283834767e+01 4.283834767e+01 5.577444726e+01 5.577444726e+01 2.398891807e+01 2.398891807e+01 5.948493153e+01 5.948493153e+01 1.26 4.057481555e+01 4.057481555e+01 5.271216151e+01 5.271216151e+01 2.218690719e+01 2.218690719e+01 5.616634690e+01 5.616634690e+01 1.28 3.840448121e+01 3.840448121e+01 4.988685397e+01 4.988685397e+01 2.050339303e+01 2.050339303e+01 5.309818131e+01 5.309818131e+01 1.30 3.631565487e+01 3.631565487e+01 4.723731859e+01 4.723731859e+01 1.892733901e+01 1.892733901e+01 5.025397650e+01 5.025397650e+01 1.32 3.431946708e+01 3.431946708e+01 4.477403978e+01 4.477403978e+01 1.748113030e+01 1.748113030e+01 4.762790192e+01 4.762790192e+01 1.34 3.243430830e+01 3.243430830e+01 4.250360619e+01 4.250360619e+01 1.616254269e+01 1.616254269e+01 4.520221179e+01 4.520221179e+01 1.36 3.065655014e+01 3.065655014e+01 4.038582317e+01 4.038582317e+01 1.494259785e+01 1.494259785e+01 4.294878802e+01 4.294878802e+01 1.38 2.897624557e+01 2.897624557e+01 3.839236078e+01 3.839236078e+01 1.380549991e+01 1.380549991e+01 4.084153900e+01 4.084153900e+01 1.40 2.734688327e+01 2.734688327e+01 3.652081667e+01 3.652081667e+01 1.275636787e+01 1.275636787e+01 3.887509917e+01 3.887509917e+01 1.42 2.574680308e+01 2.574680308e+01 3.479408368e+01 3.479408368e+01 1.181262537e+01 1.181262537e+01 3.703325176e+01 3.703325176e+01 1.44 2.418329041e+01 2.418329041e+01 3.320971147e+01 3.320971147e+01 1.097427368e+01 1.097427368e+01 3.529882016e+01 3.529882016e+01 1.46 2.269810600e+01 2.269810600e+01 3.173473766e+01 3.173473766e+01 1.022197687e+01 1.022197687e+01 3.367926668e+01 3.367926668e+01 1.48 2.129822440e+01 2.129822440e+01 3.035142615e+01 3.035142615e+01 9.542103132e+00 9.542103132e+00 3.217186594e+01 3.217186594e+01 1.50 2.000432071e+01 2.000432071e+01 2.904008307e+01 2.904008307e+01 8.921472922e+00 8.921472922e+00 3.075490297e+01 3.075490297e+01 1.52 1.883676215e+01 1.883676215e+01 2.779204210e+01 2.779204210e+01 8.354870377e+00 8.354870377e+00 2.940797363e+01 2.940797363e+01 1.54 1.778176481e+01 1.778176481e+01 2.659812743e+01 2.659812743e+01 7.837411755e+00 7.837411755e+00 2.810643331e+01 2.810643331e+01 1.56 1.679000096e+01 1.679000096e+01 2.543708323e+01 2.543708323e+01 7.358123745e+00 7.358123745e+00 2.685526592e+01 2.685526592e+01 1.58 1.584203856e+01 1.584203856e+01 2.431758454e+01 2.431758454e+01 6.920020802e+00 6.920020802e+00 2.566314939e+01 2.566314939e+01 1.60 1.493436796e+01 1.493436796e+01 2.325324428e+01 2.325324428e+01 6.524988162e+00 6.524988162e+00 2.453135356e+01 2.453135356e+01 1.62 1.407479448e+01 1.407479448e+01 2.224976622e+01 2.224976622e+01 6.170301214e+00 6.170301214e+00 2.346103616e+01 2.346103616e+01 1.64 1.327143452e+01 1.327143452e+01 2.130317712e+01 2.130317712e+01 5.849120264e+00 5.849120264e+00 2.245318883e+01 2.245318883e+01 1.66 1.252167201e+01 1.252167201e+01 2.039942255e+01 2.039942255e+01 5.551780592e+00 5.551780592e+00 2.150496348e+01 2.150496348e+01 1.68 1.181618215e+01 1.181618215e+01 1.951925634e+01 1.951925634e+01 5.267754343e+00 5.267754343e+00 2.061228774e+01 2.061228774e+01 1.70 1.114348378e+01 1.114348378e+01 1.864339834e+01 1.864339834e+01 4.988354949e+00 4.988354949e+00 1.976233642e+01 1.976233642e+01 1.72 1.049312267e+01 1.049312267e+01 1.777137404e+01 1.777137404e+01 4.713980865e+00 4.713980865e+00 1.894067820e+01 1.894067820e+01 1.74 9.862470114e+00 9.862470114e+00 1.690485194e+01 1.690485194e+01 4.445659577e+00 4.445659577e+00 1.814542241e+01 1.814542241e+01 1.76 9.256310787e+00 9.256310787e+00 1.605033968e+01 1.605033968e+01 4.185283037e+00 4.185283037e+00 1.737201724e+01 1.737201724e+01 1.78 8.670528784e+00 8.670528784e+00 1.522738459e+01 1.522738459e+01 3.936552766e+00 3.936552766e+00 1.662168618e+01 1.662168618e+01 1.80 8.110195045e+00 8.110195045e+00 1.444351997e+01 1.444351997e+01 3.702244070e+00 3.702244070e+00 1.589429934e+01 1.589429934e+01 1.82 7.581532058e+00 7.581532058e+00 1.370560008e+01 1.370560008e+01 3.485773101e+00 3.485773101e+00 1.518603864e+01 1.518603864e+01 1.84 7.085033822e+00 7.085033822e+00 1.302114476e+01 1.302114476e+01 3.288835750e+00 3.288835750e+00 1.448882046e+01 1.448882046e+01 1.86 6.618287337e+00 6.618287337e+00 1.238063629e+01 1.238063629e+01 3.106686984e+00 3.106686984e+00 1.379682298e+01 1.379682298e+01 1.88 6.177020109e+00 6.177020109e+00 1.175662091e+01 1.175662091e+01 2.926033537e+00 2.926033537e+00 1.311037997e+01 1.311037997e+01 1.90 5.757339994e+00 5.757339994e+00 1.113723853e+01 1.113723853e+01 2.741226787e+00 2.741226787e+00 1.242965149e+01 1.242965149e+01 1.92 5.350051973e+00 5.350051973e+00 1.051320037e+01 1.051320037e+01 2.547910605e+00 2.547910605e+00 1.175028106e+01 1.175028106e+01 1.94 4.950990863e+00 4.950990863e+00 9.884559651e+00 9.884559651e+00 2.346814948e+00 2.346814948e+00 1.107364285e+01 1.107364285e+01 1.96 4.562521853e+00 4.562521853e+00 9.257619963e+00 9.257619963e+00 2.141114957e+00 2.141114957e+00 1.040219852e+01 1.040219852e+01 1.98 4.184781679e+00 4.184781679e+00 8.634029494e+00 8.634029494e+00 1.932115875e+00 1.932115875e+00 9.742943512e+00 9.742943512e+00 2.00 3.817994151e+00 3.817994151e+00 8.015434999e+00 8.015434999e+00 1.721068221e+00 1.721068221e+00 9.099365616e+00 9.099365616e+00 2.02 3.462852740e+00 3.462852740e+00 7.404097876e+00 7.404097876e+00 1.509101000e+00 1.509101000e+00 8.472548021e+00 8.472548021e+00 2.04 3.118441689e+00 3.118441689e+00 6.800484082e+00 6.800484082e+00 1.296823431e+00 1.296823431e+00 7.864616352e+00 7.864616352e+00 2.06 2.784449260e+00 2.784449260e+00 6.205082350e+00 6.205082350e+00 1.085001554e+00 1.085001554e+00 7.272412274e+00 7.272412274e+00 2.08 2.461828618e+00 2.461828618e+00 5.620773671e+00 5.620773671e+00 8.755963521e-01 8.755963521e-01 6.694379985e+00 6.694379985e+00 2.10 2.152707345e+00 2.152707345e+00 5.051051394e+00 5.051051394e+00 6.706778728e-01 6.706778728e-01 6.128636154e+00 6.128636154e+00 2.12 1.860360768e+00 1.860360768e+00 4.503706587e+00 4.503706587e+00 4.744579047e-01 4.744579047e-01 5.580592624e+00 5.580592624e+00 2.14 1.585355398e+00 1.585355398e+00 3.984588263e+00 3.984588263e+00 2.900160209e-01 2.900160209e-01 5.054939288e+00 5.054939288e+00 2.16 1.326201183e+00 1.326201183e+00 3.496851492e+00 3.496851492e+00 1.176164351e-01 1.176164351e-01 4.549621382e+00 4.549621382e+00 2.18 1.081104876e+00 1.081104876e+00 3.042360723e+00 3.042360723e+00 -4.271705657e-02 -4.271705657e-02 4.062077842e+00 4.062077842e+00 2.20 8.480413212e-01 8.480413212e-01 2.619579080e+00 2.619579080e+00 -1.921370855e-01 -1.921370855e-01 3.590821173e+00 3.590821173e+00 2.22 6.257421731e-01 6.257421731e-01 2.226786236e+00 2.226786236e+00 -3.312285229e-01 -3.312285229e-01 3.137026496e+00 3.137026496e+00 2.24 4.142608962e-01 4.142608962e-01 1.862072340e+00 1.862072340e+00 -4.603717598e-01 -4.603717598e-01 2.702240029e+00 2.702240029e+00 2.26 2.121256664e-01 2.121256664e-01 1.521244288e+00 1.521244288e+00 -5.811021542e-01 -5.811021542e-01 2.287535118e+00 2.287535118e+00 2.28 1.905055147e-02 1.905055147e-02 1.200856586e+00 1.200856586e+00 -6.946588303e-01 -6.946588303e-01 1.894910843e+00 1.894910843e+00 2.30 -1.650114263e-01 -1.650114263e-01 8.986656813e-01 8.986656813e-01 -8.017573872e-01 -8.017573872e-01 1.526350963e+00 1.526350963e+00 2.32 -3.404726955e-01 -3.404726955e-01 6.133857102e-01 6.133857102e-01 -9.027956279e-01 -9.027956279e-01 1.182668901e+00 1.182668901e+00 2.34 -5.069291238e-01 -5.069291238e-01 3.437849110e-01 3.437849110e-01 -9.988720452e-01 -9.988720452e-01 8.609763277e-01 8.609763277e-01 2.36 -6.634121163e-01 -6.634121163e-01 8.893005685e-02 8.893005685e-02 -1.092523433e+00 -1.092523433e+00 5.619865887e-01 5.619865887e-01 2.38 -8.088221148e-01 -8.088221148e-01 -1.511358956e-01 -1.511358956e-01 -1.183738218e+00 -1.183738218e+00 2.864365559e-01 2.864365559e-01 2.40 -9.421414641e-01 -9.421414641e-01 -3.760555901e-01 -3.760555901e-01 -1.269978310e+00 -1.269978310e+00 3.441572909e-02 3.441572909e-02 2.42 -1.062650463e+00 -1.062650463e+00 -5.857703415e-01 -5.857703415e-01 -1.350723342e+00 -1.350723342e+00 -1.946497647e-01 -1.946497647e-01 2.44 -1.169831689e+00 -1.169831689e+00 -7.796863292e-01 -7.796863292e-01 -1.424833770e+00 -1.424833770e+00 -4.044635154e-01 -4.044635154e-01 2.46 -1.264823791e+00 -1.264823791e+00 -9.569354687e-01 -9.569354687e-01 -1.489971547e+00 -1.489971547e+00 -5.962049927e-01 -5.962049927e-01 2.48 -1.349734111e+00 -1.349734111e+00 -1.116645015e+00 -1.116645015e+00 -1.543880474e+00 -1.543880474e+00 -7.719671485e-01 -7.719671485e-01 2.50 -1.426501009e+00 -1.426501009e+00 -1.257777730e+00 -1.257777730e+00 -1.584976037e+00 -1.584976037e+00 -9.328756318e-01 -9.328756318e-01 2.52 -1.496760697e+00 -1.496760697e+00 -1.382020803e+00 -1.382020803e+00 -1.615428406e+00 -1.615428406e+00 -1.079358752e+00 -1.079358752e+00 2.54 -1.562380964e+00 -1.562380964e+00 -1.494208328e+00 -1.494208328e+00 -1.639604634e+00 -1.639604634e+00 -1.212543121e+00 -1.212543121e+00 2.56 -1.624787693e+00 -1.624787693e+00 -1.594959839e+00 -1.594959839e+00 -1.659027595e+00 -1.659027595e+00 -1.333713306e+00 -1.333713306e+00 2.58 -1.684600892e+00 -1.684600892e+00 -1.685209348e+00 -1.685209348e+00 -1.674225625e+00 -1.674225625e+00 -1.444911054e+00 -1.444911054e+00 2.60 -1.741686534e+00 -1.741686534e+00 -1.766034668e+00 -1.766034668e+00 -1.684392205e+00 -1.684392205e+00 -1.548008888e+00 -1.548008888e+00 2.62 -1.796206528e+00 -1.796206528e+00 -1.838280343e+00 -1.838280343e+00 -1.688721274e+00 -1.688721274e+00 -1.644507888e+00 -1.644507888e+00 2.64 -1.848407264e+00 -1.848407264e+00 -1.902891487e+00 -1.902891487e+00 -1.688014231e+00 -1.688014231e+00 -1.735390505e+00 -1.735390505e+00 2.66 -1.898439514e+00 -1.898439514e+00 -1.960839163e+00 -1.960839163e+00 -1.684973583e+00 -1.684973583e+00 -1.821111507e+00 -1.821111507e+00 2.68 -1.946325632e+00 -1.946325632e+00 -2.014111588e+00 -2.014111588e+00 -1.679269683e+00 -1.679269683e+00 -1.901597409e+00 -1.901597409e+00 2.70 -1.992096905e+00 -1.992096905e+00 -2.064370003e+00 -2.064370003e+00 -1.670748267e+00 -1.670748267e+00 -1.976630088e+00 -1.976630088e+00 2.72 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