# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Ni-Al-Ti # implementation = 2017--Kim-Y-K--Ni-Al-Ti--LAMMPS--ipr1 # composition = AlTi # 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 4.902715061e+02 4.902715061e+02 nan nan 0.80 nan nan nan nan 4.614728604e+02 4.614728604e+02 nan nan 0.82 nan nan nan nan 4.342955499e+02 4.342955499e+02 nan nan 0.84 nan nan nan nan 4.086495942e+02 4.086495942e+02 nan nan 0.86 nan nan nan nan 3.844500525e+02 3.844500525e+02 nan nan 0.88 nan nan nan nan 3.616167313e+02 3.616167313e+02 nan nan 0.90 5.733652478e+02 5.733652478e+02 nan nan 3.400739101e+02 3.400739101e+02 nan nan 0.92 5.390469473e+02 5.390469473e+02 nan nan 3.197500840e+02 3.197500840e+02 nan nan 0.94 5.066906268e+02 5.066906268e+02 nan nan 3.005777220e+02 3.005777220e+02 nan nan 0.96 4.761869154e+02 4.761869154e+02 nan nan 2.824930399e+02 2.824930399e+02 nan nan 0.98 4.474324394e+02 4.474324394e+02 6.174540925e+02 6.174540925e+02 2.654357872e+02 2.654357872e+02 nan nan 1.00 4.203294974e+02 4.203294974e+02 5.811733145e+02 5.811733145e+02 2.493490461e+02 2.493490461e+02 5.924521516e+02 5.924521516e+02 1.02 3.947857529e+02 3.947857529e+02 5.469092735e+02 5.469092735e+02 2.341790438e+02 2.341790438e+02 5.581107164e+02 5.581107164e+02 1.04 3.707139432e+02 3.707139432e+02 5.145535944e+02 5.145535944e+02 2.198749745e+02 2.198749745e+02 5.256580928e+02 5.256580928e+02 1.06 3.480316040e+02 3.480316040e+02 4.840035831e+02 4.840035831e+02 2.063888326e+02 2.063888326e+02 4.949929863e+02 4.949929863e+02 1.08 3.266608091e+02 3.266608091e+02 4.551619359e+02 4.551619359e+02 1.936752561e+02 1.936752561e+02 4.660195046e+02 4.660195046e+02 1.10 3.065279236e+02 3.065279236e+02 4.279364616e+02 4.279364616e+02 1.816913785e+02 1.816913785e+02 4.386468644e+02 4.386468644e+02 1.12 2.875633705e+02 2.875633705e+02 4.022398182e+02 4.022398182e+02 1.703966896e+02 1.703966896e+02 4.127891144e+02 4.127891144e+02 1.14 2.697014108e+02 2.697014108e+02 3.779892636e+02 3.779892636e+02 1.597529047e+02 1.597529047e+02 3.883648749e+02 3.883648749e+02 1.16 2.528799336e+02 2.528799336e+02 3.551064181e+02 3.551064181e+02 1.497238403e+02 1.497238403e+02 3.652970907e+02 3.652970907e+02 1.18 2.370402592e+02 2.370402592e+02 3.335170390e+02 3.335170390e+02 1.402752986e+02 1.402752986e+02 3.435127986e+02 3.435127986e+02 1.20 2.221269521e+02 2.221269521e+02 3.131508073e+02 3.131508073e+02 1.313749573e+02 1.313749573e+02 3.229429082e+02 3.229429082e+02 1.22 2.080876439e+02 2.080876439e+02 2.939411244e+02 2.939411244e+02 1.229922657e+02 1.229922657e+02 3.035219940e+02 3.035219940e+02 1.24 1.948728663e+02 1.948728663e+02 2.758249196e+02 2.758249196e+02 1.150983480e+02 1.150983480e+02 2.851881001e+02 2.851881001e+02 1.26 1.824358926e+02 1.824358926e+02 2.587424672e+02 2.587424672e+02 1.076659104e+02 1.076659104e+02 2.678825553e+02 2.678825553e+02 1.28 1.707325880e+02 1.707325880e+02 2.426372129e+02 2.426372129e+02 1.006691547e+02 1.006691547e+02 2.515497980e+02 2.515497980e+02 1.30 1.597212682e+02 1.597212682e+02 2.274556095e+02 2.274556095e+02 9.408369616e+01 9.408369616e+01 2.361372117e+02 2.361372117e+02 1.32 1.493625652e+02 1.493625652e+02 2.131469601e+02 2.131469601e+02 8.788648600e+01 8.788648600e+01 2.215949688e+02 2.215949688e+02 1.34 1.396193002e+02 1.396193002e+02 1.996632697e+02 1.996632697e+02 8.205573852e+01 8.205573852e+01 2.078758831e+02 2.078758831e+02 1.36 1.304563646e+02 1.304563646e+02 1.869591051e+02 1.869591051e+02 7.657086205e+01 7.657086205e+01 1.949352706e+02 1.949352706e+02 1.38 1.218406056e+02 1.218406056e+02 1.749914606e+02 1.749914606e+02 7.141239377e+01 7.141239377e+01 1.827308170e+02 1.827308170e+02 1.40 1.137407199e+02 1.137407199e+02 1.637196316e+02 1.637196316e+02 6.656193814e+01 6.656193814e+01 1.712224537e+02 1.712224537e+02 1.42 1.061271513e+02 1.061271513e+02 1.531050944e+02 1.531050944e+02 6.200210890e+01 6.200210890e+01 1.603722392e+02 1.603722392e+02 1.44 9.897199546e+01 9.897199546e+01 1.431113919e+02 1.431113919e+02 5.771647396e+01 5.771647396e+01 1.501442473e+02 1.501442473e+02 1.46 9.224890886e+01 9.224890886e+01 1.337040254e+02 1.337040254e+02 5.368950362e+01 5.368950362e+01 1.405044615e+02 1.405044615e+02 1.48 8.593302301e+01 8.593302301e+01 1.248503520e+02 1.248503520e+02 4.990652154e+01 4.990652154e+01 1.314206748e+02 1.314206748e+02 1.50 8.000086322e+01 8.000086322e+01 1.165194871e+02 1.165194871e+02 4.635365821e+01 4.635365821e+01 1.228623943e+02 1.228623943e+02 1.52 7.443027197e+01 7.443027197e+01 1.086822123e+02 1.086822123e+02 4.301780732e+01 4.301780732e+01 1.148007520e+02 1.148007520e+02 1.54 6.920033627e+01 6.920033627e+01 1.013108872e+02 1.013108872e+02 3.988658423e+01 3.988658423e+01 1.072084193e+02 1.072084193e+02 1.56 6.429131894e+01 6.429131894e+01 9.437936651e+01 9.437936651e+01 3.694828676e+01 3.694828676e+01 1.000595260e+02 1.000595260e+02 1.58 5.968459384e+01 5.968459384e+01 8.786292163e+01 8.786292163e+01 3.419185827e+01 3.419185827e+01 9.332958433e+01 9.332958433e+01 1.60 5.536258442e+01 5.536258442e+01 8.173816523e+01 8.173816523e+01 3.160685252e+01 3.160685252e+01 8.699541624e+01 8.699541624e+01 1.62 5.130870567e+01 5.130870567e+01 7.598298070e+01 7.598298070e+01 2.918340057e+01 2.918340057e+01 8.103508465e+01 8.103508465e+01 1.64 4.750730937e+01 4.750730937e+01 7.057645490e+01 7.057645490e+01 2.691217953e+01 2.691217953e+01 7.542782850e+01 7.542782850e+01 1.66 4.394363208e+01 4.394363208e+01 6.549881425e+01 6.549881425e+01 2.478438280e+01 2.478438280e+01 7.015400088e+01 7.015400088e+01 1.68 4.060374617e+01 4.060374617e+01 6.073136444e+01 6.073136444e+01 2.279169214e+01 2.279169214e+01 6.519501060e+01 6.519501060e+01 1.70 3.747451349e+01 3.747451349e+01 5.625643307e+01 5.625643307e+01 2.092625115e+01 2.092625115e+01 6.053326674e+01 6.053326674e+01 1.72 3.454354146e+01 3.454354146e+01 5.205731521e+01 5.205731521e+01 1.918064012e+01 1.918064012e+01 5.615212598e+01 5.615212598e+01 1.74 3.179914171e+01 3.179914171e+01 4.811822207e+01 4.811822207e+01 1.754785237e+01 1.754785237e+01 5.203584282e+01 5.203584282e+01 1.76 2.923029089e+01 2.923029089e+01 4.442423202e+01 4.442423202e+01 1.602127178e+01 1.602127178e+01 4.816952228e+01 4.816952228e+01 1.78 2.682659362e+01 2.682659362e+01 4.096124435e+01 4.096124435e+01 1.459465154e+01 1.459465154e+01 4.453907505e+01 4.453907505e+01 1.80 2.457824756e+01 2.457824756e+01 3.771593545e+01 3.771593545e+01 1.326209408e+01 1.326209408e+01 4.113117510e+01 4.113117510e+01 1.82 2.247601029e+01 2.247601029e+01 3.467571717e+01 3.467571717e+01 1.201803204e+01 1.201803204e+01 3.793321926e+01 3.793321926e+01 1.84 2.051116808e+01 2.051116808e+01 3.182869739e+01 3.182869739e+01 1.085721029e+01 1.085721029e+01 3.493328910e+01 3.493328910e+01 1.86 1.867550634e+01 1.867550634e+01 2.916364280e+01 2.916364280e+01 9.774668911e+00 9.774668911e+00 3.212011472e+01 3.212011472e+01 1.88 1.696128170e+01 1.696128170e+01 2.666994335e+01 2.666994335e+01 8.765727080e+00 8.765727080e+00 2.948304039e+01 2.948304039e+01 1.90 1.536119562e+01 1.536119562e+01 2.433757884e+01 2.433757884e+01 7.825967848e+00 7.825967848e+00 2.701199200e+01 2.701199200e+01 1.92 1.386836949e+01 1.386836949e+01 2.215708711e+01 2.215708711e+01 6.951223722e+00 6.951223722e+00 2.469744622e+01 2.469744622e+01 1.94 1.247632106e+01 1.247632106e+01 2.011953392e+01 2.011953392e+01 6.137563000e+00 6.137563000e+00 2.253040121e+01 2.253040121e+01 1.96 1.117894215e+01 1.117894215e+01 1.821648444e+01 1.821648444e+01 5.381276895e+00 5.381276895e+00 2.050234894e+01 2.050234894e+01 1.98 9.970477689e+00 9.970477689e+00 1.643997630e+01 1.643997630e+01 4.678867302e+00 4.678867302e+00 1.860524885e+01 1.860524885e+01 2.00 8.845505764e+00 8.845505764e+00 1.478249388e+01 1.478249388e+01 4.027035239e+00 4.027035239e+00 1.683150295e+01 1.683150295e+01 2.02 7.798918924e+00 7.798918924e+00 1.323694418e+01 1.323694418e+01 3.422669934e+00 3.422669934e+00 1.517393223e+01 1.517393223e+01 2.04 6.825906396e+00 6.825906396e+00 1.179663382e+01 1.179663382e+01 2.862838459e+00 2.862838459e+00 1.362575421e+01 1.362575421e+01 2.06 5.921937349e+00 5.921937349e+00 1.045524728e+01 1.045524728e+01 2.344775950e+00 2.344775950e+00 1.218056177e+01 1.218056177e+01 2.08 5.082745090e+00 5.082745090e+00 9.206826373e+00 9.206826373e+00 1.865876360e+00 1.865876360e+00 1.083230303e+01 1.083230303e+01 2.10 4.304312080e+00 4.304312080e+00 8.045750667e+00 8.045750667e+00 1.423683672e+00 1.423683672e+00 9.575262291e+00 9.575262291e+00 2.12 3.582855846e+00 3.582855846e+00 6.966719089e+00 6.966719089e+00 1.015883636e+00 1.015883636e+00 8.404041973e+00 8.404041973e+00 2.14 2.914815645e+00 2.914815645e+00 5.964732427e+00 5.964732427e+00 6.402943048e-01 6.402943048e-01 7.313545512e+00 7.313545512e+00 2.16 2.296839851e+00 2.296839851e+00 5.035076761e+00 5.035076761e+00 2.948452842e-01 2.948452842e-01 6.298961127e+00 6.298961127e+00 2.18 1.725774091e+00 1.725774091e+00 4.173307833e+00 4.173307833e+00 -2.236289540e-02 -2.236289540e-02 5.355746487e+00 5.355746487e+00 2.20 1.198650000e+00 1.198650000e+00 3.375236196e+00 3.375236196e+00 -3.131645691e-01 -3.131645691e-01 4.479614135e+00 4.479614135e+00 2.22 7.126746120e-01 7.126746120e-01 2.636913172e+00 2.636913172e+00 -5.792785477e-01 -5.792785477e-01 3.666517698e+00 3.666517698e+00 2.24 2.652203697e-01 2.652203697e-01 1.954617594e+00 1.954617594e+00 -8.223191114e-01 -8.223191114e-01 2.912638851e+00 2.912638851e+00 2.26 -1.461843507e-01 -1.461843507e-01 1.324843206e+00 1.324843206e+00 -1.043805522e+00 -1.043805522e+00 2.214374916e+00 2.214374916e+00 2.28 -5.238641553e-01 -5.238641553e-01 7.442867764e-01 7.442867764e-01 -1.245167328e+00 -1.245167328e+00 1.568327157e+00 1.568327157e+00 2.30 -8.700050500e-01 -8.700050500e-01 2.098368469e-01 2.098368469e-01 -1.427749377e+00 -1.427749377e+00 9.712896897e-01 9.712896897e-01 2.32 -1.186662411e+00 -1.186662411e+00 -2.814369396e-01 -2.814369396e-01 -1.592816578e+00 -1.592816578e+00 4.202389508e-01 4.202389508e-01 2.34 -1.475768478e+00 -1.475768478e+00 -7.322939008e-01 -7.322939008e-01 -1.741558377e+00 -1.741558377e+00 -8.767623920e-02 -8.767623920e-02 2.36 -1.739139444e+00 -1.739139444e+00 -1.145331852e+00 -1.145331852e+00 -1.875093008e+00 -1.875093008e+00 -5.551441030e-01 -5.551441030e-01 2.38 -1.978482152e+00 -1.978482152e+00 -1.522996140e+00 -1.522996140e+00 -1.994471504e+00 -1.994471504e+00 -9.846988439e-01 -9.846988439e-01 2.40 -2.195400394e+00 -2.195400394e+00 -1.867588154e+00 -1.867588154e+00 -2.100681486e+00 -2.100681486e+00 -1.378729077e+00 -1.378729077e+00 2.42 -2.391400877e+00 -2.391400877e+00 -2.181273410e+00 -2.181273410e+00 -2.194650753e+00 -2.194650753e+00 -1.739485837e+00 -1.739485837e+00 2.44 -2.567898846e+00 -2.567898846e+00 -2.466089181e+00 -2.466089181e+00 -2.277250671e+00 -2.277250671e+00 -2.069090159e+00 -2.069090159e+00 2.46 -2.726223376e+00 -2.726223376e+00 -2.723951702e+00 -2.723951702e+00 -2.349299369e+00 -2.349299369e+00 -2.369540225e+00 -2.369540225e+00 2.48 -2.867622393e+00 -2.867622393e+00 -2.956663009e+00 -2.956663009e+00 -2.411564772e+00 -2.411564772e+00 -2.642718169e+00 -2.642718169e+00 2.50 -2.993267383e+00 -2.993267383e+00 -3.165917386e+00 -3.165917386e+00 -2.464767462e+00 -2.464767462e+00 -2.890396491e+00 -2.890396491e+00 2.52 -3.104257853e+00 -3.104257853e+00 -3.353307456e+00 -3.353307456e+00 -2.509583372e+00 -2.509583372e+00 -3.114244125e+00 -3.114244125e+00 2.54 -3.201625532e+00 -3.201625532e+00 -3.520329965e+00 -3.520329965e+00 -2.546646348e+00 -2.546646348e+00 -3.315832203e+00 -3.315832203e+00 2.56 -3.286338334e+00 -3.286338334e+00 -3.668391216e+00 -3.668391216e+00 -2.576550557e+00 -2.576550557e+00 -3.496639489e+00 -3.496639489e+00 2.58 -3.359304096e+00 -3.359304096e+00 -3.798812230e+00 -3.798812230e+00 -2.599854778e+00 -2.599854778e+00 -3.658057525e+00 -3.658057525e+00 2.60 -3.421374108e+00 -3.421374108e+00 -3.912833616e+00 -3.912833616e+00 -2.617433986e+00 -2.617433986e+00 -3.801395509e+00 -3.801395509e+00 2.62 -3.473346433e+00 -3.473346433e+00 -4.011620167e+00 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-1.465090780e+00 -8.015574482e-01 -8.015574482e-01 -1.658241812e+00 -1.658241812e+00 4.04 -1.179889774e+00 -1.179889774e+00 -1.429452459e+00 -1.429452459e+00 -7.840252085e-01 -7.840252085e-01 -1.619195914e+00 -1.619195914e+00 4.06 -1.151858806e+00 -1.151858806e+00 -1.394576424e+00 -1.394576424e+00 -7.668700797e-01 -7.668700797e-01 -1.580936773e+00 -1.580936773e+00 4.08 -1.124422157e+00 -1.124422157e+00 -1.360452465e+00 -1.360452465e+00 -7.500857446e-01 -7.500857446e-01 -1.543455980e+00 -1.543455980e+00 4.10 -1.097570769e+00 -1.097570769e+00 -1.327070074e+00 -1.327070074e+00 -7.336658694e-01 -7.336658694e-01 -1.506744683e+00 -1.506744683e+00 4.12 -1.071295456e+00 -1.071295456e+00 -1.294418490e+00 -1.294418490e+00 -7.176041090e-01 -7.176041090e-01 -1.470793643e+00 -1.470793643e+00 4.14 -1.045586934e+00 -1.045586934e+00 -1.262486734e+00 -1.262486734e+00 -7.018941119e-01 -7.018941119e-01 -1.435593276e+00 -1.435593276e+00 4.16 -1.020435841e+00 -1.020435841e+00 -1.231263642e+00 -1.231263642e+00 -6.865295250e-01 -6.865295250e-01 -1.401133692e+00 -1.401133692e+00 4.18 -9.958327576e-01 -9.958327576e-01 -1.200737903e+00 -1.200737903e+00 -6.715039991e-01 -6.715039991e-01 -1.367404738e+00 -1.367404738e+00 4.20 -9.717682263e-01 -9.717682263e-01 -1.170898085e+00 -1.170898085e+00 -6.568111938e-01 -6.568111938e-01 -1.334396033e+00 -1.334396033e+00 4.22 -9.482327687e-01 -9.482327687e-01 -1.141732663e+00 -1.141732663e+00 -6.424447826e-01 -6.424447826e-01 -1.302097000e+00 -1.302097000e+00 4.24 -9.252169022e-01 -9.252169022e-01 -1.113230047e+00 -1.113230047e+00 -6.283984582e-01 -6.283984582e-01 -1.270496899e+00 -1.270496899e+00 4.26 -9.027111542e-01 -9.027111542e-01 -1.085283511e+00 -1.085283511e+00 -6.146659381e-01 -6.146659381e-01 -1.239584852e+00 -1.239584852e+00 4.28 -8.807060759e-01 -8.807060759e-01 -1.055903813e+00 -1.055903813e+00 -6.012409693e-01 -6.012409693e-01 -1.209349878e+00 -1.209349878e+00 4.30 -8.591922546e-01 -8.591922546e-01 -1.018347121e+00 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