# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Beland-L-K-Tamm-A-Mu-S-et-al--Fe-Ni-Cr # implementation = 2017--Beland-L-K--Fe-Ni-Cr--LAMMPS--ipr1 # composition = Fe2Ni # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 4.372587409e+02 0.90 3.963420614e+02 0.92 3.599502572e+02 0.94 3.281997763e+02 0.96 3.011773345e+02 0.98 2.782859546e+02 1.00 2.585253069e+02 1.02 2.411420719e+02 1.04 2.260960960e+02 1.06 2.132976861e+02 1.08 2.015326356e+02 1.10 1.896845262e+02 1.12 1.773958593e+02 1.14 1.648010351e+02 1.16 1.522443899e+02 1.18 1.399386055e+02 1.20 1.281399590e+02 1.22 1.170674440e+02 1.24 1.068136384e+02 1.26 9.736587579e+01 1.28 8.866493094e+01 1.30 8.062513835e+01 1.32 7.310611432e+01 1.34 6.600446600e+01 1.36 5.939014524e+01 1.38 5.337243088e+01 1.40 4.798975595e+01 1.42 4.315818158e+01 1.44 3.879605429e+01 1.46 3.483436077e+01 1.48 3.121239299e+01 1.50 2.790696279e+01 1.52 2.490207561e+01 1.54 2.217849791e+01 1.56 1.970850851e+01 1.58 1.746314173e+01 1.60 1.542020665e+01 1.62 1.356042741e+01 1.64 1.186816131e+01 1.66 1.032813200e+01 1.68 8.923863872e+00 1.70 7.640953721e+00 1.72 6.468169782e+00 1.74 5.397199556e+00 1.76 4.421386997e+00 1.78 3.535144236e+00 1.80 2.734553476e+00 1.82 2.015482354e+00 1.84 1.369737136e+00 1.86 7.849681229e-01 1.88 2.509178516e-01 1.90 -2.331739980e-01 1.92 -6.663504689e-01 1.94 -1.050696735e+00 1.96 -1.389382876e+00 1.98 -1.688092960e+00 2.00 -1.954070908e+00 2.02 -2.192717380e+00 2.04 -2.407734248e+00 2.06 -2.602512750e+00 2.08 -2.781157279e+00 2.10 -2.946580417e+00 2.12 -3.098413532e+00 2.14 -3.235537560e+00 2.16 -3.356756769e+00 2.18 -3.460748668e+00 2.20 -3.546809204e+00 2.22 -3.614730228e+00 2.24 -3.664772549e+00 2.26 -3.697328894e+00 2.28 -3.713419610e+00 2.30 -3.715816640e+00 2.32 -3.709469706e+00 2.34 -3.701099744e+00 2.36 -3.696581896e+00 2.38 -3.697547889e+00 2.40 -3.701452981e+00 2.42 -3.704759059e+00 2.44 -3.705126301e+00 2.46 -3.701614700e+00 2.48 -3.694166170e+00 2.50 -3.682852879e+00 2.52 -3.667774832e+00 2.54 -3.649061936e+00 2.56 -3.626872430e+00 2.58 -3.601391095e+00 2.60 -3.572823395e+00 2.62 -3.541359911e+00 2.64 -3.507190878e+00 2.66 -3.470524738e+00 2.68 -3.431586231e+00 2.70 -3.390628276e+00 2.72 -3.348030790e+00 2.74 -3.304136324e+00 2.76 -3.259112151e+00 2.78 -3.213115363e+00 2.80 -3.166317743e+00 2.82 -3.118916009e+00 2.84 -3.071132288e+00 2.86 -3.023191148e+00 2.88 -2.975288701e+00 2.90 -2.927593997e+00 2.92 -2.880270836e+00 2.94 -2.833491078e+00 2.96 -2.787407199e+00 2.98 -2.741972252e+00 3.00 -2.697035509e+00 3.02 -2.652430786e+00 3.04 -2.607976169e+00 3.06 -2.563466616e+00 3.08 -2.518662385e+00 3.10 -2.473247285e+00 3.12 -2.426813984e+00 3.14 -2.378899215e+00 3.16 -2.328991332e+00 3.18 -2.276555221e+00 3.20 -2.221094258e+00 3.22 -2.162281291e+00 3.24 -2.100234524e+00 3.26 -2.035734353e+00 3.28 -1.970323604e+00 3.30 -1.906207051e+00 3.32 -1.845739535e+00 3.34 -1.790624608e+00 3.36 -1.741304413e+00 3.38 -1.696969106e+00 3.40 -1.656102063e+00 3.42 -1.617117337e+00 3.44 -1.578773590e+00 3.46 -1.540372506e+00 3.48 -1.501715797e+00 3.50 -1.462835833e+00 3.52 -1.423772191e+00 3.54 -1.384548917e+00 3.56 -1.345170276e+00 3.58 -1.305615338e+00 3.60 -1.265832796e+00 3.62 -1.225732458e+00 3.64 -1.185179845e+00 3.66 -1.143988247e+00 3.68 -1.101919857e+00 3.70 -1.058691678e+00 3.72 -1.014006541e+00 3.74 -9.676053677e-01 3.76 -9.193641870e-01 3.78 -8.694174380e-01 3.80 -8.182664911e-01 3.82 -7.667866829e-01 3.84 -7.165450606e-01 3.86 -6.706006495e-01 3.88 -6.086335613e-01 3.90 -5.566460397e-01 3.92 -5.237093654e-01 3.94 -5.036906595e-01 3.96 -4.906391751e-01 3.98 -4.808229391e-01 4.00 -4.722498047e-01 4.02 -4.642169737e-01 4.04 -4.566036665e-01 4.06 -4.493352933e-01 4.08 -4.423326858e-01 4.10 -4.354975258e-01 4.12 -4.287548444e-01 4.14 -4.220331018e-01 4.16 -4.152699271e-01 4.18 -4.084611780e-01 4.20 -4.016214864e-01 4.22 -3.945939938e-01 4.24 -3.873841491e-01 4.26 -3.801125634e-01 4.28 -3.728761617e-01 4.30 -3.657520989e-01 4.32 -3.588010980e-01 4.34 -3.520702901e-01 4.36 -3.455956225e-01 4.38 -3.394048370e-01 4.40 -3.336567928e-01 4.42 -3.282953606e-01 4.44 -3.231294918e-01 4.46 -3.180139708e-01 4.48 -3.128415278e-01 4.50 -3.075361470e-01 4.52 -3.020452716e-01 4.54 -2.963286242e-01 4.56 -2.903605713e-01 4.58 -2.841288677e-01 4.60 -2.776318180e-01 4.62 -2.708759031e-01 4.64 -2.638738078e-01 4.66 -2.566427835e-01 4.68 -2.492032957e-01 4.70 -2.415653401e-01 4.72 -2.337206261e-01 4.74 -2.257455952e-01 4.76 -2.177126317e-01 4.78 -2.096814153e-01 4.80 -2.017007057e-01 4.82 -1.938098812e-01 4.84 -1.860402548e-01 4.86 -1.784162075e-01 4.88 -1.709561445e-01 4.90 -1.636733105e-01 4.92 -1.565764679e-01 4.94 -1.496704586e-01 4.96 -1.429566538e-01 4.98 -1.364333061e-01 5.00 -1.300958019e-01 5.02 -1.239368260e-01 5.04 -1.179464308e-01 5.06 -1.121120142e-01 5.08 -1.064182118e-01 5.10 -1.008466943e-01 5.12 -9.537589009e-02 5.14 -8.998065357e-02 5.16 -8.463193468e-02 5.18 -7.929655473e-02 5.20 -7.393728225e-02 5.22 -6.851355023e-02 5.24 -6.298334501e-02 5.26 -5.730707518e-02 5.28 -5.145444250e-02 5.30 -4.541530207e-02 5.32 -3.921470790e-02 5.34 -3.293016145e-02 5.36 -2.670513891e-02 5.38 -2.074869815e-02 5.40 -1.531055643e-02 5.42 -1.062979702e-02 5.44 -6.872515363e-03 5.46 -4.086789657e-03 5.48 -2.197461880e-03 5.50 -1.040183954e-03 5.52 -4.136492146e-04 5.54 -1.261452814e-04 5.56 -2.391500142e-05 5.58 -1.431742512e-06 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00