# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Mishin-Y--Ni-Al # implementation = 2004--Mishin-Y--Ni-Al--LAMMPS--ipr2 # composition = AlNi # 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 2.201610884e+02 2.201610884e+02 nan nan 0.90 nan nan nan nan 2.049964253e+02 2.049964253e+02 nan nan 0.92 nan nan nan nan 1.910847413e+02 1.910847413e+02 nan nan 0.94 nan nan nan nan 1.782914339e+02 1.782914339e+02 nan nan 0.96 nan nan nan nan 1.665014590e+02 1.665014590e+02 nan nan 0.98 nan nan nan nan 1.556152119e+02 1.556152119e+02 nan nan 1.00 2.242237425e+02 2.242237425e+02 nan nan 1.455438548e+02 1.455438548e+02 nan nan 1.02 2.097802915e+02 2.097802915e+02 nan nan 1.362095582e+02 1.362095582e+02 nan nan 1.04 1.963761424e+02 1.963761424e+02 nan nan 1.275460171e+02 1.275460171e+02 nan nan 1.06 1.839176218e+02 1.839176218e+02 nan nan 1.194942881e+02 1.194942881e+02 nan nan 1.08 1.723267301e+02 1.723267301e+02 nan nan 1.119996243e+02 1.119996243e+02 nan nan 1.10 1.615326059e+02 1.615326059e+02 nan nan 1.050119374e+02 1.050119374e+02 nan nan 1.12 1.514699444e+02 1.514699444e+02 nan nan 9.848811537e+01 9.848811537e+01 nan nan 1.14 1.420793520e+02 1.420793520e+02 1.865547826e+02 1.865547826e+02 9.242046620e+01 9.242046620e+01 1.930932538e+02 1.930932538e+02 1.16 1.333083232e+02 1.333083232e+02 1.751133492e+02 1.751133492e+02 8.677404563e+01 8.677404563e+01 1.811162553e+02 1.811162553e+02 1.18 1.251113651e+02 1.251113651e+02 1.644127279e+02 1.644127279e+02 8.119797175e+01 8.119797175e+01 1.699307229e+02 1.699307229e+02 1.20 1.174474999e+02 1.174474999e+02 1.544011687e+02 1.544011687e+02 7.506384758e+01 7.506384758e+01 1.594820505e+02 1.594820505e+02 1.22 1.102766398e+02 1.102766398e+02 1.450296077e+02 1.450296077e+02 6.881112826e+01 6.881112826e+01 1.497192312e+02 1.497192312e+02 1.24 1.035598269e+02 1.035598269e+02 1.362521509e+02 1.362521509e+02 6.279404494e+01 6.279404494e+01 1.405940308e+02 1.405940308e+02 1.26 9.726347426e+01 9.726347426e+01 1.280253603e+02 1.280253603e+02 5.720324796e+01 5.720324796e+01 1.320615377e+02 1.320615377e+02 1.28 9.135909344e+01 9.135909344e+01 1.203101503e+02 1.203101503e+02 5.202902431e+01 5.202902431e+01 1.240802521e+02 1.240802521e+02 1.30 8.583136739e+01 8.583136739e+01 1.130736650e+02 1.130736650e+02 4.724105311e+01 4.724105311e+01 1.166116508e+02 1.166116508e+02 1.32 8.067937224e+01 8.067937224e+01 1.062862265e+02 1.062862265e+02 4.281354973e+01 4.281354973e+01 1.096197870e+02 1.096197870e+02 1.34 7.587762333e+01 7.587762333e+01 9.992072481e+01 9.992072481e+01 3.872450300e+01 3.872450300e+01 1.030718911e+02 1.030718911e+02 1.36 7.117579543e+01 7.117579543e+01 9.395372214e+01 9.395372214e+01 3.495517692e+01 3.495517692e+01 9.693928794e+01 9.693928794e+01 1.38 6.605472573e+01 6.605472573e+01 8.836405561e+01 8.836405561e+01 3.148852628e+01 3.148852628e+01 9.119654188e+01 9.119654188e+01 1.40 6.080546949e+01 6.080546949e+01 8.313136651e+01 8.313136651e+01 2.830756489e+01 2.830756489e+01 8.582000962e+01 8.582000962e+01 1.42 5.568151418e+01 5.568151418e+01 7.824756111e+01 7.824756111e+01 2.539543141e+01 2.539543141e+01 8.078757220e+01 8.078757220e+01 1.44 5.085950040e+01 5.085950040e+01 7.370790832e+01 7.370790832e+01 2.273519206e+01 2.273519206e+01 7.608499471e+01 7.608499471e+01 1.46 4.638934417e+01 4.638934417e+01 6.948709736e+01 6.948709736e+01 2.030955999e+01 2.030955999e+01 7.170999045e+01 7.170999045e+01 1.48 4.224438410e+01 4.224438410e+01 6.543672523e+01 6.543672523e+01 1.810085445e+01 1.810085445e+01 6.763767494e+01 6.763767494e+01 1.50 3.839984241e+01 3.839984241e+01 6.103298019e+01 6.103298019e+01 1.609137771e+01 1.609137771e+01 6.381581645e+01 6.381581645e+01 1.52 3.483319941e+01 3.483319941e+01 5.645310607e+01 5.645310607e+01 1.426436162e+01 1.426436162e+01 5.972292298e+01 5.972292298e+01 1.54 3.152444126e+01 3.152444126e+01 5.191003471e+01 5.191003471e+01 1.260440156e+01 1.260440156e+01 5.538062064e+01 5.538062064e+01 1.56 2.845586899e+01 2.845586899e+01 4.756184324e+01 4.756184324e+01 1.109721457e+01 1.109721457e+01 5.100891760e+01 5.100891760e+01 1.58 2.561126806e+01 2.561126806e+01 4.350409249e+01 4.350409249e+01 9.729328170e+00 9.729328170e+00 4.677320811e+01 4.677320811e+01 1.60 2.297518601e+01 2.297518601e+01 3.973010294e+01 3.973010294e+01 8.488023790e+00 8.488023790e+00 4.279208712e+01 4.279208712e+01 1.62 2.053365086e+01 2.053365086e+01 3.621842383e+01 3.621842383e+01 7.361905097e+00 7.361905097e+00 3.908999709e+01 3.908999709e+01 1.64 1.827466506e+01 1.827466506e+01 3.295071467e+01 3.295071467e+01 6.340962035e+00 6.340962035e+00 3.564715209e+01 3.564715209e+01 1.66 1.618766730e+01 1.618766730e+01 2.991135139e+01 2.991135139e+01 5.416102800e+00 5.416102800e+00 3.244563724e+01 3.244563724e+01 1.68 1.426271696e+01 1.426271696e+01 2.708627395e+01 2.708627395e+01 4.578811653e+00 4.578811653e+00 2.946946745e+01 2.946946745e+01 1.70 1.249030898e+01 1.249030898e+01 2.446235402e+01 2.446235402e+01 3.821185754e+00 3.821185754e+00 2.670432352e+01 2.670432352e+01 1.72 1.086125596e+01 1.086125596e+01 2.202703328e+01 2.202703328e+01 3.135888449e+00 3.135888449e+00 2.413695272e+01 2.413695272e+01 1.74 9.366546272e+00 9.366546272e+00 1.976802716e+01 1.976802716e+01 2.516073700e+00 2.516073700e+00 2.175458254e+01 2.175458254e+01 1.76 7.997414162e+00 7.997414162e+00 1.767366548e+01 1.767366548e+01 1.955464091e+00 1.955464091e+00 1.954475476e+01 1.954475476e+01 1.78 6.745480721e+00 6.745480721e+00 1.573343809e+01 1.573343809e+01 1.448383698e+00 1.448383698e+00 1.749555711e+01 1.749555711e+01 1.80 5.602750837e+00 5.602750837e+00 1.393779025e+01 1.393779025e+01 9.896809441e-01 9.896809441e-01 1.559606191e+01 1.559606191e+01 1.82 4.561595375e+00 4.561595375e+00 1.227764812e+01 1.227764812e+01 5.745437839e-01 5.745437839e-01 1.383653109e+01 1.383653109e+01 1.84 3.614831119e+00 3.614831119e+00 1.074421465e+01 1.074421465e+01 1.983664370e-01 1.983664370e-01 1.220815902e+01 1.220815902e+01 1.86 2.755994493e+00 2.755994493e+00 9.328961450e+00 9.328961450e+00 -1.432187028e-01 -1.432187028e-01 1.070273439e+01 1.070273439e+01 1.88 1.979343432e+00 1.979343432e+00 8.023604949e+00 8.023604949e+00 -4.542106263e-01 -4.542106263e-01 9.312521653e+00 9.312521653e+00 1.90 1.279477978e+00 1.279477978e+00 6.820003925e+00 6.820003925e+00 -7.382126325e-01 -7.382126325e-01 8.030113106e+00 8.030113106e+00 1.92 6.510434821e-01 6.510434821e-01 5.710212317e+00 5.710212317e+00 -9.984918104e-01 -9.984918104e-01 6.848375919e+00 6.848375919e+00 1.94 8.873872424e-02 8.873872424e-02 4.686833108e+00 4.686833108e+00 -1.237915315e+00 -1.237915315e+00 5.760339890e+00 5.760339890e+00 1.96 -4.126148303e-01 -4.126148303e-01 3.743443723e+00 3.743443723e+00 -1.458776521e+00 -1.458776521e+00 4.759247299e+00 4.759247299e+00 1.98 -8.580869525e-01 -8.580869525e-01 2.874561793e+00 2.874561793e+00 -1.662810461e+00 -1.662810461e+00 3.838681816e+00 3.838681816e+00 2.00 -1.252501856e+00 -1.252501856e+00 2.075440266e+00 2.075440266e+00 -1.851291904e+00 -1.851291904e+00 2.992713409e+00 2.992713409e+00 2.02 -1.600298099e+00 -1.600298099e+00 1.341806583e+00 1.341806583e+00 -2.025222302e+00 -2.025222302e+00 2.215945401e+00 2.215945401e+00 2.04 -1.905583064e+00 -1.905583064e+00 6.697974579e-01 6.697974579e-01 -2.185400041e+00 -2.185400041e+00 1.503546812e+00 1.503546812e+00 2.06 -2.172225620e+00 -2.172225620e+00 5.580201372e-02 5.580201372e-02 -2.332437538e+00 -2.332437538e+00 8.512338517e-01 8.512338517e-01 2.08 -2.404002849e+00 -2.404002849e+00 -5.036397199e-01 -5.036397199e-01 -2.466759257e+00 -2.466759257e+00 2.550523545e-01 2.550523545e-01 2.10 -2.604640742e+00 -2.604640742e+00 -1.011877217e+00 -1.011877217e+00 -2.588647878e+00 -2.588647878e+00 -2.887992182e-01 -2.887992182e-01 2.12 -2.777810438e+00 -2.777810438e+00 -1.472156133e+00 -1.472156133e+00 -2.698369813e+00 -2.698369813e+00 -7.840176969e-01 -7.840176969e-01 2.14 -2.927078858e+00 -2.927078858e+00 -1.887605647e+00 -1.887605647e+00 -2.796235173e+00 -2.796235173e+00 -1.234123301e+00 -1.234123301e+00 2.16 -3.055788689e+00 -3.055788689e+00 -2.261269163e+00 -2.261269163e+00 -2.882631942e+00 -2.882631942e+00 -1.642383482e+00 -1.642383482e+00 2.18 -3.167017585e+00 -3.167017585e+00 -2.596134930e+00 -2.596134930e+00 -2.958050836e+00 -2.958050836e+00 -2.011765051e+00 -2.011765051e+00 2.20 -3.263570545e+00 -3.263570545e+00 -2.895099699e+00 -2.895099699e+00 -3.023056248e+00 -3.023056248e+00 -2.344950046e+00 -2.344950046e+00 2.22 -3.347853986e+00 -3.347853986e+00 -3.160832369e+00 -3.160832369e+00 -3.078199726e+00 -3.078199726e+00 -2.644404107e+00 -2.644404107e+00 2.24 -3.421827227e+00 -3.421827227e+00 -3.395760604e+00 -3.395760604e+00 -3.124005401e+00 -3.124005401e+00 -2.912448387e+00 -2.912448387e+00 2.26 -3.487026128e+00 -3.487026128e+00 -3.602087689e+00 -3.602087689e+00 -3.160974886e+00 -3.160974886e+00 -3.151286991e+00 -3.151286991e+00 2.28 -3.544662652e+00 -3.544662652e+00 -3.781860436e+00 -3.781860436e+00 -3.189606196e+00 -3.189606196e+00 -3.363014242e+00 -3.363014242e+00 2.30 -3.595738767e+00 -3.595738767e+00 -3.937044406e+00 -3.937044406e+00 -3.210391011e+00 -3.210391011e+00 -3.549625937e+00 -3.549625937e+00 2.32 -3.641074408e+00 -3.641074408e+00 -4.069507878e+00 -4.069507878e+00 -3.223787126e+00 -3.223787126e+00 -3.713018580e+00 -3.713018580e+00 2.34 -3.681314381e+00 -3.681314381e+00 -4.180986751e+00 -4.180986751e+00 -3.230200852e+00 -3.230200852e+00 -3.855000009e+00 -3.855000009e+00 2.36 -3.716911040e+00 -3.716911040e+00 -4.273048031e+00 -4.273048031e+00 -3.229972493e+00 -3.229972493e+00 -3.977306118e+00 -3.977306118e+00 2.38 -3.748122650e+00 -3.748122650e+00 -4.347122798e+00 -4.347122798e+00 -3.223365514e+00 -3.223365514e+00 -4.081606959e+00 -4.081606959e+00 2.40 -3.775039475e+00 -3.775039475e+00 -4.404589060e+00 -4.404589060e+00 -3.210583611e+00 -3.210583611e+00 -4.169501343e+00 -4.169501343e+00 2.42 -3.797665300e+00 -3.797665300e+00 -4.446814382e+00 -4.446814382e+00 -3.191838722e+00 -3.191838722e+00 -4.242473976e+00 -4.242473976e+00 2.44 -3.815968960e+00 -3.815968960e+00 -4.475152076e+00 -4.475152076e+00 -3.167381457e+00 -3.167381457e+00 -4.301907842e+00 -4.301907842e+00 2.46 -3.829905255e+00 -3.829905255e+00 -4.490918635e+00 -4.490918635e+00 -3.137503171e+00 -3.137503171e+00 -4.349091111e+00 -4.349091111e+00 2.48 -3.839430089e+00 -3.839430089e+00 -4.495391551e+00 -4.495391551e+00 -3.102537416e+00 -3.102537416e+00 -4.385185624e+00 -4.385185624e+00 2.50 -3.844511195e+00 -3.844511195e+00 -4.489807626e+00 -4.489807626e+00 -3.062862785e+00 -3.062862785e+00 -4.411257320e+00 -4.411257320e+00 2.52 -3.845135281e+00 -3.845135281e+00 -4.475360554e+00 -4.475360554e+00 -3.018907307e+00 -3.018907307e+00 -4.428287067e+00 -4.428287067e+00 2.54 -3.841312633e+00 -3.841312633e+00 -4.453198121e+00 -4.453198121e+00 -2.971139209e+00 -2.971139209e+00 -4.437135501e+00 -4.437135501e+00 2.56 -3.833080351e+00 -3.833080351e+00 -4.424419490e+00 -4.424419490e+00 -2.920040556e+00 -2.920040556e+00 -4.438554800e+00 -4.438554800e+00 2.58 -3.820505435e+00 -3.820505435e+00 -4.390073122e+00 -4.390073122e+00 -2.866096993e+00 -2.866096993e+00 -4.433198824e+00 -4.433198824e+00 2.60 -3.803688570e+00 -3.803688570e+00 -4.351152658e+00 -4.351152658e+00 -2.809791839e+00 -2.809791839e+00 -4.421642399e+00 -4.421642399e+00 2.62 -3.782763319e+00 -3.782763319e+00 -4.308549495e+00 -4.308549495e+00 -2.751579903e+00 -2.751579903e+00 -4.404415441e+00 -4.404415441e+00 2.64 -3.757890047e+00 -3.757890047e+00 -4.263011159e+00 -4.263011159e+00 -2.691855929e+00 -2.691855929e+00 -4.382004706e+00 -4.382004706e+00 2.66 -3.729238002e+00 -3.729238002e+00 -4.215157460e+00 -4.215157460e+00 -2.630955004e+00 -2.630955004e+00 -4.354845609e+00 -4.354845609e+00 2.68 -3.696965611e+00 -3.696965611e+00 -4.165487470e+00 -4.165487470e+00 -2.569160692e+00 -2.569160692e+00 -4.323316131e+00 -4.323316131e+00 2.70 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