# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = HfTi3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 1.075771014e+02 nan nan 0.92 1.036098406e+02 nan nan 0.94 9.972305446e+01 nan nan 0.96 9.591857646e+01 nan nan 0.98 9.219791701e+01 1.071849227e+02 nan 1.00 8.856228701e+01 1.037791175e+02 nan 1.02 8.501262027e+01 1.004128759e+02 1.043992537e+02 1.04 8.154959460e+01 9.708999096e+01 1.011182776e+02 1.06 7.817365157e+01 9.381386101e+01 9.788285552e+01 1.08 7.488501522e+01 9.058751513e+01 9.469544240e+01 1.10 7.168370954e+01 8.741363751e+01 9.155822397e+01 1.12 6.856957497e+01 8.429459038e+01 8.847313332e+01 1.14 6.554228387e+01 8.123243561e+01 8.544186685e+01 1.16 6.260135502e+01 7.822895528e+01 8.246589936e+01 1.18 5.974616725e+01 7.528567095e+01 7.954649836e+01 1.20 5.697597226e+01 7.240386188e+01 7.668473761e+01 1.22 5.428990650e+01 6.958458231e+01 7.388151001e+01 1.24 5.168700248e+01 6.682867764e+01 7.113753976e+01 1.26 4.916619919e+01 6.413679974e+01 6.845339385e+01 1.28 4.672635194e+01 6.150942141e+01 6.582949304e+01 1.30 4.436624153e+01 5.894684992e+01 6.326612216e+01 1.32 4.208458278e+01 5.644923983e+01 6.076343985e+01 1.34 3.988003251e+01 5.401660506e+01 5.832148786e+01 1.36 3.775119703e+01 5.164883015e+01 5.594019973e+01 1.38 3.569663902e+01 4.934568102e+01 5.361940905e+01 1.40 3.371488401e+01 4.710681487e+01 5.135885730e+01 1.42 3.180442634e+01 4.493178971e+01 4.915820112e+01 1.44 2.996373474e+01 4.282007308e+01 4.701701935e+01 1.46 2.819125749e+01 4.077105040e+01 4.493481948e+01 1.48 2.648542719e+01 3.878403274e+01 4.291104386e+01 1.50 2.484466516e+01 3.685826409e+01 4.094507552e+01 1.52 2.326738552e+01 3.499292817e+01 3.903624362e+01 1.54 2.175199898e+01 3.318715484e+01 3.718382861e+01 1.56 2.029691623e+01 3.144002607e+01 3.538706705e+01 1.58 1.890055119e+01 2.975058148e+01 3.364515619e+01 1.60 1.756132385e+01 2.811782360e+01 3.195725824e+01 1.62 1.627766298e+01 2.654072271e+01 3.032250434e+01 1.64 1.504800853e+01 2.501822137e+01 2.873999838e+01 1.66 1.387081384e+01 2.354923861e+01 2.720882045e+01 1.68 1.274454767e+01 2.213267392e+01 2.572803020e+01 1.70 1.166769595e+01 2.076741079e+01 2.429666992e+01 1.72 1.063876349e+01 1.945232000e+01 2.291376737e+01 1.74 9.656275368e+00 1.818626288e+01 2.157833853e+01 1.76 8.718778145e+00 1.696809430e+01 2.028939007e+01 1.78 7.824840793e+00 1.579666534e+01 1.904592172e+01 1.80 6.973056085e+00 1.467082575e+01 1.784692841e+01 1.82 6.162041553e+00 1.358942627e+01 1.669140232e+01 1.84 5.390440240e+00 1.255132064e+01 1.557833475e+01 1.86 4.656921356e+00 1.155536761e+01 1.450671782e+01 1.88 3.960180812e+00 1.060043262e+01 1.347554614e+01 1.90 3.298941675e+00 9.685389485e+00 1.248381825e+01 1.92 2.671954525e+00 8.809121777e+00 1.153053798e+01 1.94 2.077997739e+00 7.970524210e+00 1.061471576e+01 1.96 1.515877684e+00 7.168503799e+00 9.735369648e+00 1.98 9.844288589e-01 6.401980798e+00 8.891526259e+00 2.00 4.825139549e-01 5.669889820e+00 8.082221876e+00 2.02 9.023869036e-03 4.971180781e+00 7.306503465e+00 2.04 -4.371223476e-01 4.304819670e+00 6.563429455e+00 2.06 -8.569775845e-01 3.669789228e+00 5.852070451e+00 2.08 -1.251566815e+00 3.065089547e+00 5.171509876e+00 2.10 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-5.116607760e+00 -3.853141454e+00 -3.019063348e+00 2.48 -5.180760215e+00 -4.031845571e+00 -3.253128858e+00 2.50 -5.235270845e+00 -4.196761380e+00 -3.472120720e+00 2.52 -5.280622870e+00 -4.348465786e+00 -3.676612746e+00 2.54 -5.317283685e+00 -4.487520725e+00 -3.867163431e+00 2.56 -5.345705099e+00 -4.614494649e+00 -4.044316134e+00 2.58 -5.366323584e+00 -4.729953529e+00 -4.208599273e+00 2.60 -5.379560543e+00 -4.834442316e+00 -4.360526531e+00 2.62 -5.385824000e+00 -4.928485179e+00 -4.500597069e+00 2.64 -5.385546401e+00 -5.012586211e+00 -4.629295741e+00 2.66 -5.379182919e+00 -5.087230107e+00 -4.747093328e+00 2.68 -5.367166283e+00 -5.152882822e+00 -4.854446769e+00 2.70 -5.349905537e+00 -5.209992211e+00 -4.951799397e+00 2.72 -5.327787218e+00 -5.258988646e+00 -5.039581184e+00 2.74 -5.301176767e+00 -5.300285615e+00 -5.118208987e+00 2.76 -5.270421419e+00 -5.334279949e+00 -5.188086265e+00 2.78 -5.235843664e+00 -5.361347307e+00 -5.249595727e+00 2.80 -5.197748331e+00 -5.381844639e+00 -5.303102450e+00 2.82 -5.156427921e+00 -5.396115320e+00 -5.348961060e+00 2.84 -5.112155698e+00 -5.404489697e+00 -5.387516031e+00 2.86 -5.065189233e+00 -5.407285483e+00 -5.419101806e+00 2.88 -5.015771202e+00 -5.404808157e+00 -5.444042923e+00 2.90 -4.964130146e+00 -5.397351338e+00 -5.462654151e+00 2.92 -4.910481192e+00 -5.385197159e+00 -5.475240625e+00 2.94 -4.855026739e+00 -5.368624708e+00 -5.482110112e+00 2.96 -4.797957114e+00 -5.347928436e+00 -5.483600257e+00 2.98 -4.739451196e+00 -5.323393912e+00 -5.480041846e+00 3.00 -4.679677004e+00 -5.295292076e+00 -5.471749845e+00 3.02 -4.618792263e+00 -5.263879909e+00 -5.459024090e+00 3.04 -4.556944944e+00 -5.229401088e+00 -5.442149953e+00 3.06 -4.494273766e+00 -5.192086592e+00 -5.421398967e+00 3.08 -4.430908689e+00 -5.152155304e+00 -5.397029436e+00 3.10 -4.366971371e+00 -5.109814561e+00 -5.369287017e+00 3.12 -4.302575611e+00 -5.065260705e+00 -5.338405273e+00 3.14 -4.237827761e+00 -5.018679588e+00 -5.304606211e+00 3.16 -4.172827129e+00 -4.970247071e+00 -5.268100788e+00 3.18 -4.107666351e+00 -4.920129487e+00 -5.229089405e+00 3.20 -4.042431754e+00 -4.868484098e+00 -5.187762371e+00 3.22 -3.977203695e+00 -4.815459519e+00 -5.144300360e+00 3.24 -3.912056885e+00 -4.761196128e+00 -5.098874833e+00 3.26 -3.847060700e+00 -4.705826461e+00 -5.051648457e+00 3.28 -3.782279468e+00 -4.649475583e+00 -5.002775496e+00 3.30 -3.717772754e+00 -4.592261447e+00 -4.952402189e+00 3.32 -3.653595618e+00 -4.534295236e+00 -4.900667117e+00 3.34 -3.589798870e+00 -4.475681687e+00 -4.847701544e+00 3.36 -3.526429308e+00 -4.416519406e+00 -4.793629752e+00 3.38 -3.463529943e+00 -4.356901160e+00 -4.738569360e+00 3.40 -3.401140213e+00 -4.296914168e+00 -4.682631626e+00 3.42 -3.339296191e+00 -4.236640366e+00 -4.625921740e+00 3.44 -3.278030774e+00 -4.176156669e+00 -4.568539103e+00 3.46 -3.217373871e+00 -4.115535218e+00 -4.510577594e+00 3.48 -3.157352574e+00 -4.054843616e+00 -4.452125827e+00 3.50 -3.097991326e+00 -3.994145152e+00 -4.393267390e+00 3.52 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-2.094149034e+00 -2.417664037e+00 4.24 -1.125093978e+00 -2.052818963e+00 -2.372725083e+00 4.26 -1.095878766e+00 -2.011950383e+00 -2.328447069e+00 4.28 -1.067239236e+00 -1.967619140e+00 -2.284829920e+00 4.30 -1.039168012e+00 -1.906057574e+00 -2.241872974e+00 4.32 -1.011657650e+00 -1.807168129e+00 -2.199575023e+00 4.34 -9.847006487e-01 -1.749063186e+00 -2.157934345e+00 4.36 -9.582894616e-01 -1.715360466e+00 -2.116948739e+00 4.38 -9.324165087e-01 -1.682149299e+00 -2.076615559e+00 4.40 -9.063191536e-01 -1.649425150e+00 -2.036931740e+00 4.42 -8.665093353e-01 -1.617183258e+00 -1.997893829e+00 4.44 -7.693252136e-01 -1.585418654e+00 -1.959498013e+00 4.46 -4.996247798e-01 -1.554126176e+00 -1.921740142e+00 4.48 -2.409631128e-01 -1.523300491e+00 -1.884615758e+00 4.50 -2.356456054e-01 -1.492936104e+00 -1.848120114e+00 4.52 -2.304458048e-01 -1.463027378e+00 -1.812248202e+00 4.54 -2.253618276e-01 -1.433568547e+00 -1.776994766e+00 4.56 -2.203917951e-01 -1.404553730e+00 -1.742354331e+00 4.58 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