# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Fe # implementation = 2025--Sharifi-H--Cu-Ti-Fe--LAMMPS--ipr1 # composition = CuTi # 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 2025-07-01 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 1.322106683e+02 1.322106683e+02 nan nan 0.80 nan nan nan nan 1.168011866e+02 1.168011866e+02 nan nan 0.82 nan nan nan nan 1.035769098e+02 1.035769098e+02 nan nan 0.84 nan nan nan nan 9.224700201e+01 9.224700201e+01 nan nan 0.86 nan nan nan nan 8.385556760e+01 8.385556760e+01 nan nan 0.88 nan nan nan nan 8.081477923e+01 8.081477923e+01 nan nan 0.90 2.234724652e+02 2.234724652e+02 nan nan 8.136679650e+01 8.136679650e+01 nan nan 0.92 2.146701901e+02 2.146701901e+02 nan nan 8.402617072e+01 8.402617072e+01 nan nan 0.94 2.090555486e+02 2.090555486e+02 nan nan 8.771544862e+01 8.771544862e+01 nan nan 0.96 2.053537903e+02 2.053537903e+02 nan nan 9.167320193e+01 9.167320193e+01 nan nan 0.98 2.026349615e+02 2.026349615e+02 3.481467922e+02 3.481467922e+02 9.538048614e+01 9.538048614e+01 nan nan 1.00 2.002401168e+02 2.002401168e+02 3.412300125e+02 3.412300125e+02 9.850230142e+01 9.850230142e+01 4.039857479e+02 4.039857479e+02 1.02 1.977208707e+02 1.977208707e+02 3.334738218e+02 3.334738218e+02 1.008413129e+02 1.008413129e+02 3.941553589e+02 3.941553589e+02 1.04 1.947901793e+02 1.947901793e+02 3.248321069e+02 3.248321069e+02 1.023014305e+02 1.023014305e+02 3.830226285e+02 3.830226285e+02 1.06 1.912826349e+02 1.912826349e+02 3.153264205e+02 3.153264205e+02 1.028593754e+02 1.028593754e+02 3.705240415e+02 3.705240415e+02 1.08 1.871227197e+02 1.871227197e+02 3.050255309e+02 3.050255309e+02 1.025426663e+02 1.025426663e+02 3.569388685e+02 3.569388685e+02 1.10 1.822996313e+02 1.822996313e+02 2.940292278e+02 2.940292278e+02 1.014127219e+02 1.014127219e+02 3.425246921e+02 3.425246921e+02 1.12 1.768475507e+02 1.768475507e+02 2.824557197e+02 2.824557197e+02 9.955205468e+01 9.955205468e+01 3.275157243e+02 3.275157243e+02 1.14 1.708303477e+02 1.708303477e+02 2.704319835e+02 2.704319835e+02 9.705469990e+01 9.705469990e+01 3.121221809e+02 3.121221809e+02 1.16 1.643298917e+02 1.643298917e+02 2.580865311e+02 2.580865311e+02 9.401918323e+01 9.401918323e+01 2.965303244e+02 2.965303244e+02 1.18 1.574372685e+02 1.574372685e+02 2.455441429e+02 2.455441429e+02 9.054347976e+01 9.054347976e+01 2.809030424e+02 2.809030424e+02 1.20 1.502463162e+02 1.502463162e+02 2.329221757e+02 2.329221757e+02 8.672151871e+01 8.672151871e+01 2.653808296e+02 2.653808296e+02 1.22 1.428490028e+02 1.428490028e+02 2.203281262e+02 2.203281262e+02 8.264087662e+01 8.264087662e+01 2.500830697e+02 2.500830697e+02 1.24 1.353322406e+02 1.353322406e+02 2.078581686e+02 2.078581686e+02 7.838136907e+01 7.838136907e+01 2.351095065e+02 2.351095065e+02 1.26 1.277758193e+02 1.277758193e+02 1.955964470e+02 1.955964470e+02 7.401431712e+01 7.401431712e+01 2.205418427e+02 2.205418427e+02 1.28 1.202511932e+02 1.202511932e+02 1.836149338e+02 1.836149338e+02 6.960229420e+01 6.960229420e+01 2.064454126e+02 2.064454126e+02 1.30 1.128209079e+02 1.128209079e+02 1.719736583e+02 1.719736583e+02 6.519907843e+01 6.519907843e+01 1.928708542e+02 1.928708542e+02 1.32 1.055385015e+02 1.055385015e+02 1.607212483e+02 1.607212483e+02 6.084991725e+01 6.084991725e+01 1.798557476e+02 1.798557476e+02 1.34 9.844873770e+01 9.844873770e+01 1.498957489e+02 1.498957489e+02 5.659214796e+01 5.659214796e+01 1.674262154e+02 1.674262154e+02 1.36 9.158807329e+01 9.158807329e+01 1.395255501e+02 1.395255501e+02 5.245590546e+01 5.245590546e+01 1.555984261e+02 1.555984261e+02 1.38 8.498528002e+01 8.498528002e+01 1.296303746e+02 1.296303746e+02 4.846486212e+01 4.846486212e+01 1.443799968e+02 1.443799968e+02 1.40 7.866215168e+01 7.866215168e+01 1.202222801e+02 1.202222801e+02 4.463696707e+01 4.463696707e+01 1.337712828e+02 1.337712828e+02 1.42 7.263425153e+01 7.263425153e+01 1.113066450e+02 1.113066450e+02 4.098516438e+01 4.098516438e+01 1.237665551e+02 1.237665551e+02 1.44 6.691166642e+01 6.691166642e+01 1.028831175e+02 1.028831175e+02 3.751807545e+01 3.751807545e+01 1.143550400e+02 1.143550400e+02 1.46 6.149973909e+01 6.149973909e+01 9.494650494e+01 9.494650494e+01 3.424063377e+01 3.424063377e+01 1.055218486e+02 1.055218486e+02 1.48 5.639972358e+01 5.639972358e+01 8.748759997e+01 8.748759997e+01 3.115466802e+01 3.115466802e+01 9.724883769e+01 9.724883769e+01 1.50 5.160923334e+01 5.160923334e+01 8.049393286e+01 8.049393286e+01 2.825943037e+01 2.825943037e+01 8.951537034e+01 8.951537034e+01 1.52 4.712279018e+01 4.712279018e+01 7.395044858e+01 7.395044858e+01 2.555206882e+01 2.555206882e+01 8.229897571e+01 8.229897571e+01 1.54 4.293244494e+01 4.293244494e+01 6.784010992e+01 6.784010992e+01 2.302804618e+01 2.302804618e+01 7.557591127e+01 7.557591127e+01 1.56 3.902832621e+01 3.902832621e+01 6.214442726e+01 6.214442726e+01 2.068150716e+01 2.068150716e+01 6.932162062e+01 6.932162062e+01 1.58 3.539911615e+01 3.539911615e+01 5.684391851e+01 5.684391851e+01 1.850559498e+01 1.850559498e+01 6.351113833e+01 6.351113833e+01 1.60 3.203245976e+01 3.203245976e+01 5.191850192e+01 5.191850192e+01 1.649270309e+01 1.649270309e+01 5.811944496e+01 5.811944496e+01 1.62 2.891531243e+01 2.891531243e+01 4.734783343e+01 4.734783343e+01 1.463472392e+01 1.463472392e+01 5.312175915e+01 5.312175915e+01 1.64 2.603423238e+01 2.603423238e+01 4.311158989e+01 4.311158989e+01 1.292326482e+01 1.292326482e+01 4.849377427e+01 4.849377427e+01 1.66 2.337562365e+01 2.337562365e+01 3.918970017e+01 3.918970017e+01 1.134980965e+01 1.134980965e+01 4.421184636e+01 4.421184636e+01 1.68 2.092593525e+01 2.092593525e+01 3.556253196e+01 3.556253196e+01 9.905850875e+00 9.905850875e+00 4.025313964e+01 4.025313964e+01 1.70 1.867182185e+01 1.867182185e+01 3.221103984e+01 3.221103984e+01 8.582996406e+00 8.582996406e+00 3.659573578e+01 3.659573578e+01 1.72 1.660027102e+01 1.660027102e+01 2.911687913e+01 2.911687913e+01 7.373054306e+00 7.373054306e+00 3.321871178e+01 3.321871178e+01 1.74 1.469870153e+01 1.469870153e+01 2.626249033e+01 2.626249033e+01 6.268098424e+00 6.268098424e+00 3.010219153e+01 3.010219153e+01 1.76 1.295503688e+01 1.295503688e+01 2.363115805e+01 2.363115805e+01 5.260517661e+00 5.260517661e+00 2.722737465e+01 2.722737465e+01 1.78 1.135775781e+01 1.135775781e+01 2.120704837e+01 2.120704837e+01 4.343051342e+00 4.343051342e+00 2.457654404e+01 2.457654404e+01 1.80 9.895937222e+00 9.895937222e+00 1.897522551e+01 1.897522551e+01 3.508812984e+00 3.508812984e+00 2.213306517e+01 2.213306517e+01 1.82 8.559260290e+00 8.559260290e+00 1.692161998e+01 1.692161998e+01 2.751305073e+00 2.751305073e+00 1.988137316e+01 1.988137316e+01 1.84 7.338032576e+00 7.338032576e+00 1.503301844e+01 1.503301844e+01 2.064441633e+00 2.064441633e+00 1.780697802e+01 1.780697802e+01 1.86 6.223178369e+00 6.223178369e+00 1.329704825e+01 1.329704825e+01 1.442542119e+00 1.442542119e+00 1.589642014e+01 1.589642014e+01 1.88 5.206231058e+00 5.206231058e+00 1.170213014e+01 1.170213014e+01 8.803064297e-01 8.803064297e-01 1.413719410e+01 1.413719410e+01 1.90 4.279317493e+00 4.279317493e+00 1.023746188e+01 1.023746188e+01 3.728057482e-01 3.728057482e-01 1.251770549e+01 1.251770549e+01 1.92 3.435137616e+00 3.435137616e+00 8.892996382e+00 8.892996382e+00 -8.452909212e-02 -8.452909212e-02 1.102722273e+01 1.102722273e+01 1.94 2.666940588e+00 2.666940588e+00 7.659414250e+00 7.659414250e+00 -4.959217392e-01 -4.959217392e-01 9.655835608e+00 9.655835608e+00 1.96 1.968498590e+00 1.968498590e+00 6.528092459e+00 6.528092459e+00 -8.652661555e-01 -8.652661555e-01 8.394410979e+00 8.394410979e+00 1.98 1.334078725e+00 1.334078725e+00 5.491069847e+00 5.491069847e+00 -1.196143865e+00 -1.196143865e+00 7.234545040e+00 7.234545040e+00 2.00 7.584094343e-01 7.584094343e-01 4.541004707e+00 4.541004707e+00 -1.491844973e+00 -1.491844973e+00 6.168509263e+00 6.168509263e+00 2.02 2.366403020e-01 2.366403020e-01 3.671123714e+00 3.671123714e+00 -1.755392870e+00 -1.755392870e+00 5.189176405e+00 5.189176405e+00 2.04 -2.356972601e-01 -2.356972601e-01 2.875174521e+00 2.875174521e+00 -1.989565871e+00 -1.989565871e+00 4.289951907e+00 4.289951907e+00 2.06 -6.626869661e-01 -6.626869661e-01 2.147384852e+00 2.147384852e+00 -2.196916637e+00 -2.196916637e+00 3.464732452e+00 3.464732452e+00 2.08 -1.048113504e+00 -1.048113504e+00 1.482425812e+00 1.482425812e+00 -2.379790065e+00 -2.379790065e+00 2.707870797e+00 2.707870797e+00 2.10 -1.395447959e+00 -1.395447959e+00 8.753779508e-01 8.753779508e-01 -2.540339793e+00 -2.540339793e+00 2.014142992e+00 2.014142992e+00 2.12 -1.707882034e+00 -1.707882034e+00 3.217000346e-01 3.217000346e-01 -2.680543364e+00 -2.680543364e+00 1.378717981e+00 1.378717981e+00 2.14 -1.988350290e+00 -1.988350290e+00 -1.827998441e-01 -1.827998441e-01 -2.802488565e+00 -2.802488565e+00 7.971292338e-01 7.971292338e-01 2.16 -2.239550511e+00 -2.239550511e+00 -6.419909558e-01 -6.419909558e-01 -2.910575852e+00 -2.910575852e+00 2.652484349e-01 2.652484349e-01 2.18 -2.463962413e+00 -2.463962413e+00 -1.059444521e+00 -1.059444521e+00 -3.000501910e+00 -3.000501910e+00 -2.207389583e-01 -2.207389583e-01 2.20 -2.663864921e+00 -2.663864921e+00 -1.438456482e+00 -1.438456482e+00 -3.075858775e+00 -3.075858775e+00 -6.643568113e-01 -6.643568113e-01 2.22 -2.841352074e+00 -2.841352074e+00 -1.782068527e+00 -1.782068527e+00 -3.138576363e+00 -3.138576363e+00 -1.068859341e+00 -1.068859341e+00 2.24 -2.998347665e+00 -2.998347665e+00 -2.093091768e+00 -2.093091768e+00 -3.189833316e+00 -3.189833316e+00 -1.437251414e+00 -1.437251414e+00 2.26 -3.136618758e+00 -3.136618758e+00 -2.374129651e+00 -2.374129651e+00 -3.230709783e+00 -3.230709783e+00 -1.772309646e+00 -1.772309646e+00 2.28 -3.257788128e+00 -3.257788128e+00 -2.627583769e+00 -2.627583769e+00 -3.262195301e+00 -3.262195301e+00 -2.076601009e+00 -2.076601009e+00 2.30 -3.363345717e+00 -3.363345717e+00 -2.855667776e+00 -2.855667776e+00 -3.285196048e+00 -3.285196048e+00 -2.352498657e+00 -2.352498657e+00 2.32 -3.454659223e+00 -3.454659223e+00 -3.060421966e+00 -3.060421966e+00 -3.300541553e+00 -3.300541553e+00 -2.602196528e+00 -2.602196528e+00 2.34 -3.532983822e+00 -3.532983822e+00 -3.243726686e+00 -3.243726686e+00 -3.308990854e+00 -3.308990854e+00 -2.827722817e+00 -2.827722817e+00 2.36 -3.599471149e+00 -3.599471149e+00 -3.407314737e+00 -3.407314737e+00 -3.311238184e+00 -3.311238184e+00 -3.030952454e+00 -3.030952454e+00 2.38 -3.655177582e+00 -3.655177582e+00 -3.552782835e+00 -3.552782835e+00 -3.307918217e+00 -3.307918217e+00 -3.213618647e+00 -3.213618647e+00 2.40 -3.701071850e+00 -3.701071850e+00 -3.681602157e+00 -3.681602157e+00 -3.299610889e+00 -3.299610889e+00 -3.377323543e+00 -3.377323543e+00 2.42 -3.738042072e+00 -3.738042072e+00 -3.795128106e+00 -3.795128106e+00 -3.286845848e+00 -3.286845848e+00 -3.523548106e+00 -3.523548106e+00 2.44 -3.766902232e+00 -3.766902232e+00 -3.894609317e+00 -3.894609317e+00 -3.270106557e+00 -3.270106557e+00 -3.653661244e+00 -3.653661244e+00 2.46 -3.788398139e+00 -3.788398139e+00 -3.981195955e+00 -3.981195955e+00 -3.249834064e+00 -3.249834064e+00 -3.768928247e+00 -3.768928247e+00 2.48 -3.803212936e+00 -3.803212936e+00 -4.055947402e+00 -4.055947402e+00 -3.226430483e+00 -3.226430483e+00 -3.870519005e+00 -3.870519005e+00 2.50 -3.811972160e+00 -3.811972160e+00 -4.119839329e+00 -4.119839329e+00 -3.200262201e+00 -3.200262201e+00 -3.959519271e+00 -3.959519271e+00 2.52 -3.815248414e+00 -3.815248414e+00 -4.173770234e+00 -4.173770234e+00 -3.171662825e+00 -3.171662825e+00 -4.036934821e+00 -4.036934821e+00 2.54 -3.813565436e+00 -3.813565436e+00 -4.218568033e+00 -4.218568033e+00 -3.140935747e+00 -3.140935747e+00 -4.103694109e+00 -4.103694109e+00 2.56 -3.807400955e+00 -3.807400955e+00 -4.255007685e+00 -4.255007685e+00 -3.108355908e+00 -3.108355908e+00 -4.160652693e+00 -4.160652693e+00 2.58 -3.797191441e+00 -3.797191441e+00 -4.283812592e+00 -4.283812592e+00 -3.074172837e+00 -3.074172837e+00 -4.208600077e+00 -4.208600077e+00 2.60 -3.783336028e+00 -3.783336028e+00 -4.305646796e+00 -4.305646796e+00 -3.038613145e+00 -3.038613145e+00 -4.248265455e+00 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