# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Wang-J-Oh-S-H-Lee-B-J--Cu-Mo # implementation = 2020--Wang-J--Cu-Mo--LAMMPS--ipr1 # composition = CuMo # 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 9.072338525e+02 9.072338525e+02 nan nan 0.90 nan nan nan nan 8.446451492e+02 8.446451492e+02 nan nan 0.92 nan nan nan nan 7.861941380e+02 7.861941380e+02 nan nan 0.94 nan nan nan nan 7.316151269e+02 7.316151269e+02 nan nan 0.96 nan nan nan nan 6.806591041e+02 6.806591041e+02 nan nan 0.98 nan nan nan nan 6.330927112e+02 6.330927112e+02 nan nan 1.00 nan nan nan nan 5.886972779e+02 5.886972779e+02 nan nan 1.02 nan nan nan nan 5.472679147e+02 5.472679147e+02 nan nan 1.04 7.848745685e+02 7.848745685e+02 nan nan 5.086126619e+02 5.086126619e+02 nan nan 1.06 7.299485521e+02 7.299485521e+02 nan nan 4.725516895e+02 4.725516895e+02 nan nan 1.08 6.786947736e+02 6.786947736e+02 nan nan 4.389165454e+02 4.389165454e+02 nan nan 1.10 6.308750972e+02 6.308750972e+02 nan nan 4.075494504e+02 4.075494504e+02 nan nan 1.12 5.862664691e+02 5.862664691e+02 8.862032666e+02 8.862032666e+02 3.783026355e+02 3.783026355e+02 nan nan 1.14 5.446599810e+02 5.446599810e+02 8.244352491e+02 8.244352491e+02 3.510377194e+02 3.510377194e+02 8.616094454e+02 8.616094454e+02 1.16 5.058599912e+02 5.058599912e+02 7.667767210e+02 7.667767210e+02 3.256251248e+02 3.256251248e+02 8.019922416e+02 8.019922416e+02 1.18 4.696832986e+02 4.696832986e+02 7.129623596e+02 7.129623596e+02 3.019435294e+02 3.019435294e+02 7.463149613e+02 7.463149613e+02 1.20 4.359583677e+02 4.359583677e+02 6.627435867e+02 6.627435867e+02 2.798793514e+02 2.798793514e+02 6.943247268e+02 6.943247268e+02 1.22 4.045246013e+02 4.045246013e+02 6.158875320e+02 6.158875320e+02 2.593262662e+02 2.593262662e+02 6.457845376e+02 6.457845376e+02 1.24 3.752316569e+02 3.752316569e+02 5.721760592e+02 5.721760592e+02 2.401847519e+02 2.401847519e+02 6.004722921e+02 6.004722921e+02 1.26 3.479388060e+02 3.479388060e+02 5.314048518e+02 5.314048518e+02 2.223616643e+02 2.223616643e+02 5.581798675e+02 5.581798675e+02 1.28 3.225143321e+02 3.225143321e+02 4.933825546e+02 4.933825546e+02 2.057698366e+02 2.057698366e+02 5.187122566e+02 5.187122566e+02 1.30 2.988349655e+02 2.988349655e+02 4.579299674e+02 4.579299674e+02 1.903277045e+02 1.903277045e+02 4.818867567e+02 4.818867567e+02 1.32 2.767853539e+02 2.767853539e+02 4.248792883e+02 4.248792883e+02 1.759589540e+02 1.759589540e+02 4.475322077e+02 4.475322077e+02 1.34 2.562575645e+02 2.562575645e+02 3.940734032e+02 3.940734032e+02 1.625921909e+02 1.625921909e+02 4.154882769e+02 4.154882769e+02 1.36 2.371506171e+02 2.371506171e+02 3.653652187e+02 3.653652187e+02 1.501606315e+02 1.501606315e+02 3.856047871e+02 3.856047871e+02 1.38 2.193700467e+02 2.193700467e+02 3.386170358e+02 3.386170358e+02 1.386018109e+02 1.386018109e+02 3.577410858e+02 3.577410858e+02 1.40 2.028274919e+02 2.028274919e+02 3.136999626e+02 3.136999626e+02 1.278573107e+02 1.278573107e+02 3.317654531e+02 3.317654531e+02 1.42 1.874403100e+02 1.874403100e+02 2.904933624e+02 2.904933624e+02 1.178725030e+02 1.178725030e+02 3.075545454e+02 3.075545454e+02 1.44 1.731312150e+02 1.731312150e+02 2.688843364e+02 2.688843364e+02 1.085963101e+02 1.085963101e+02 2.849928735e+02 2.849928735e+02 1.46 1.598279386e+02 1.598279386e+02 2.487672373e+02 2.487672373e+02 9.998097967e+01 9.998097967e+01 2.639723128e+02 2.639723128e+02 1.48 1.474629120e+02 1.474629120e+02 2.300432141e+02 2.300432141e+02 9.198187315e+01 9.198187315e+01 2.443916426e+02 2.443916426e+02 1.50 1.359729674e+02 1.359729674e+02 2.126197841e+02 2.126197841e+02 8.455726803e+01 8.455726803e+01 2.261561151e+02 2.261561151e+02 1.52 1.252990585e+02 1.252990585e+02 1.964104316e+02 1.964104316e+02 7.766817196e+01 7.766817196e+01 2.091770494e+02 2.091770494e+02 1.54 1.153859978e+02 1.153859978e+02 1.813342314e+02 1.813342314e+02 7.127814866e+01 7.127814866e+01 1.933714519e+02 1.933714519e+02 1.56 1.061822108e+02 1.061822108e+02 1.673154956e+02 1.673154956e+02 6.535315465e+01 6.535315465e+01 1.786616589e+02 1.786616589e+02 1.58 9.763950506e+01 9.763950506e+01 1.542834426e+02 1.542834426e+02 5.986138617e+01 5.986138617e+01 1.649750015e+02 1.649750015e+02 1.60 8.971285433e+01 8.971285433e+01 1.421718859e+02 1.421718859e+02 5.477313569e+01 5.477313569e+01 1.522434921e+02 1.522434921e+02 1.62 8.236019559e+01 8.236019559e+01 1.309189430e+02 1.309189430e+02 5.006065744e+01 5.006065744e+01 1.404035287e+02 1.404035287e+02 1.64 7.554223912e+01 7.554223912e+01 1.204667620e+02 1.204667620e+02 4.569804132e+01 4.569804132e+01 1.293956189e+02 1.293956189e+02 1.66 6.922229039e+01 6.922229039e+01 1.107612652e+02 1.107612652e+02 4.166109478e+01 4.166109478e+01 1.191641199e+02 1.191641199e+02 1.68 6.336608318e+01 6.336608318e+01 1.017519090e+02 1.017519090e+02 3.792723208e+01 3.792723208e+01 1.096569955e+02 1.096569955e+02 1.70 5.794162320e+01 5.794162320e+01 9.339145818e+01 9.339145818e+01 3.447537059e+01 3.447537059e+01 1.008255874e+02 1.008255874e+02 1.72 5.291904150e+01 5.291904150e+01 8.563577510e+01 8.563577510e+01 3.128583355e+01 3.128583355e+01 9.262440139e+01 9.262440139e+01 1.74 4.827045721e+01 4.827045721e+01 7.844362136e+01 7.844362136e+01 2.834025906e+01 2.834025906e+01 8.501090617e+01 8.501090617e+01 1.76 4.396984885e+01 4.396984885e+01 7.177647223e+01 7.177647223e+01 2.562151470e+01 2.562151470e+01 7.794534528e+01 7.794534528e+01 1.78 3.999293387e+01 3.999293387e+01 6.559834269e+01 6.559834269e+01 2.311361770e+01 2.311361770e+01 7.139056036e+01 7.139056036e+01 1.80 3.631705576e+01 3.631705576e+01 5.987562430e+01 5.987562430e+01 2.080166006e+01 2.080166006e+01 6.531182558e+01 6.531182558e+01 1.82 3.292107835e+01 3.292107835e+01 5.457693239e+01 5.457693239e+01 1.867173846e+01 1.867173846e+01 5.967669238e+01 5.967669238e+01 1.84 2.978528675e+01 2.978528675e+01 4.967296285e+01 4.967296285e+01 1.671088865e+01 1.671088865e+01 5.445484396e+01 5.445484396e+01 1.86 2.689129472e+01 2.689129472e+01 4.513635794e+01 4.513635794e+01 1.490702395e+01 1.490702395e+01 4.961795882e+01 4.961795882e+01 1.88 2.422195778e+01 2.422195778e+01 4.094158054e+01 4.094158054e+01 1.324887777e+01 1.324887777e+01 4.513958286e+01 4.513958286e+01 1.90 2.176129199e+01 2.176129199e+01 3.706479641e+01 3.706479641e+01 1.172594967e+01 1.172594967e+01 4.099500955e+01 4.099500955e+01 1.92 1.949439783e+01 1.949439783e+01 3.348376382e+01 3.348376382e+01 1.032845502e+01 1.032845502e+01 3.716116758e+01 3.716116758e+01 1.94 1.740738899e+01 1.740738899e+01 3.017773021e+01 3.017773021e+01 9.047277731e+00 9.047277731e+00 3.361651561e+01 3.361651561e+01 1.96 1.548732571e+01 1.548732571e+01 2.712733542e+01 2.712733542e+01 7.873926115e+00 7.873926115e+00 3.034094360e+01 3.034094360e+01 1.98 1.372215239e+01 1.372215239e+01 2.431452101e+01 2.431452101e+01 6.800491554e+00 6.800491554e+00 2.731568045e+01 2.731568045e+01 2.00 1.210063918e+01 1.210063918e+01 2.172244540e+01 2.172244540e+01 5.819609815e+00 5.819609815e+00 2.452320736e+01 2.452320736e+01 2.02 1.061232739e+01 1.061232739e+01 1.933540439e+01 1.933540439e+01 4.924424865e+00 4.924424865e+00 2.194717675e+01 2.194717675e+01 2.04 9.247478379e+00 9.247478379e+00 1.713875672e+01 1.713875672e+01 4.108555020e+00 4.108555020e+00 1.957233628e+01 1.957233628e+01 2.06 7.997025696e+00 7.997025696e+00 1.511885445e+01 1.511885445e+01 3.366061276e+00 3.366061276e+00 1.738445769e+01 1.738445769e+01 2.08 6.852530404e+00 6.852530404e+00 1.326297772e+01 1.326297772e+01 2.691417697e+00 2.691417697e+00 1.537027016e+01 1.537027016e+01 2.10 5.806139227e+00 5.806139227e+00 1.155927375e+01 1.155927375e+01 2.079483715e+00 2.079483715e+00 1.351739788e+01 1.351739788e+01 2.12 4.850545438e+00 4.850545438e+00 9.996699663e+00 9.996699663e+00 1.525478231e+00 1.525478231e+00 1.181430163e+01 1.181430163e+01 2.14 3.978952271e+00 3.978952271e+00 8.564969104e+00 8.564969104e+00 1.024955403e+00 1.024955403e+00 1.025022407e+01 1.025022407e+01 2.16 3.185038726e+00 3.185038726e+00 7.254502171e+00 7.254502171e+00 5.737820078e-01 5.737820078e-01 8.815138514e+00 8.815138514e+00 2.18 2.462927593e+00 2.462927593e+00 6.056378646e+00 6.056378646e+00 1.681162832e-01 1.681162832e-01 7.499700954e+00 7.499700954e+00 2.20 1.807155559e+00 1.807155559e+00 4.962294209e+00 4.962294209e+00 -1.956118476e-01 -1.956118476e-01 6.295205210e+00 6.295205210e+00 2.22 1.212645277e+00 1.212645277e+00 3.964519491e+00 3.964519491e+00 -5.207192539e-01 -5.207192539e-01 5.193540906e+00 5.193540906e+00 2.24 6.746792549e-01 6.746792549e-01 3.055861774e+00 3.055861774e+00 -8.102868618e-01 -8.102868618e-01 4.187154162e+00 4.187154162e+00 2.26 1.888754627e-01 1.888754627e-01 2.229629169e+00 2.229629169e+00 -1.067175782e+00 -1.067175782e+00 3.269010811e+00 3.269010811e+00 2.28 -2.488354634e-01 -2.488354634e-01 1.479597127e+00 1.479597127e+00 -1.294042375e+00 -1.294042375e+00 2.432561975e+00 2.432561975e+00 2.30 -6.422315137e-01 -6.422315137e-01 7.999771114e-01 7.999771114e-01 -1.493352314e+00 -1.493352314e+00 1.671711871e+00 1.671711871e+00 2.32 -9.948191951e-01 -9.948191951e-01 1.853873280e-01 1.853873280e-01 -1.667393721e+00 -1.667393721e+00 9.807876863e-01 9.807876863e-01 2.34 -1.309852108e+00 -1.309852108e+00 -3.691746524e-01 -3.691746524e-01 -1.818289423e+00 -1.818289423e+00 3.545114044e-01 3.545114044e-01 2.36 -1.590348295e+00 -1.590348295e+00 -8.683574740e-01 -8.683574740e-01 -1.948008398e+00 -1.948008398e+00 -2.120265454e-01 -2.120265454e-01 2.38 -1.839106437e+00 -1.839106437e+00 -1.316479907e+00 -1.316479907e+00 -2.058376440e+00 -2.058376440e+00 -7.233919291e-01 -7.233919291e-01 2.40 -2.058720978e+00 -2.058720978e+00 -1.717553192e+00 -1.717553192e+00 -2.151086122e+00 -2.151086122e+00 -1.183829750e+00 -1.183829750e+00 2.42 -2.251596238e+00 -2.251596238e+00 -2.075301912e+00 -2.075301912e+00 -2.227706077e+00 -2.227706077e+00 -1.597285790e+00 -1.597285790e+00 2.44 -2.419959594e+00 -2.419959594e+00 -2.393183502e+00 -2.393183502e+00 -2.289689648e+00 -2.289689648e+00 -1.967426750e+00 -1.967426750e+00 2.46 -2.565873767e+00 -2.565873767e+00 -2.674406467e+00 -2.674406467e+00 -2.338382957e+00 -2.338382957e+00 -2.297659074e+00 -2.297659074e+00 2.48 -2.691248303e+00 -2.691248303e+00 -2.921947396e+00 -2.921947396e+00 -2.375032410e+00 -2.375032410e+00 -2.591146543e+00 -2.591146543e+00 2.50 -2.797850271e+00 -2.797850271e+00 -3.138566861e+00 -3.138566861e+00 -2.400791691e+00 -2.400791691e+00 -2.850826716e+00 -2.850826716e+00 2.52 -2.887314247e+00 -2.887314247e+00 -3.326824251e+00 -3.326824251e+00 -2.416728268e+00 -2.416728268e+00 -3.079426296e+00 -3.079426296e+00 2.54 -2.961151626e+00 -2.961151626e+00 -3.489091633e+00 -3.489091633e+00 -2.423829444e+00 -2.423829444e+00 -3.279475480e+00 -3.279475480e+00 2.56 -3.020759307e+00 -3.020759307e+00 -3.627566683e+00 -3.627566683e+00 -2.423007977e+00 -2.423007977e+00 -3.453321372e+00 -3.453321372e+00 2.58 -3.067427784e+00 -3.067427784e+00 -3.744284762e+00 -3.744284762e+00 -2.415107309e+00 -2.415107309e+00 -3.603140508e+00 -3.603140508e+00 2.60 -3.102348699e+00 -3.102348699e+00 -3.841130185e+00 -3.841130185e+00 -2.400906405e+00 -2.400906405e+00 -3.730950549e+00 -3.730950549e+00 2.62 -3.126621872e+00 -3.126621872e+00 -3.919846732e+00 -3.919846732e+00 -2.381124255e+00 -2.381124255e+00 -3.838621212e+00 -3.838621212e+00 2.64 -3.141261856e+00 -3.141261856e+00 -3.982047463e+00 -3.982047463e+00 -2.356424030e+00 -2.356424030e+00 -3.927884461e+00 -3.927884461e+00 2.66 -3.147204050e+00 -3.147204050e+00 -4.029223868e+00 -4.029223868e+00 -2.327416933e+00 -2.327416933e+00 -4.000344036e+00 -4.000344036e+00 2.68 -3.145310383e+00 -3.145310383e+00 -4.062754405e+00 -4.062754405e+00 -2.294665761e+00 -2.294665761e+00 -4.057484338e+00 -4.057484338e+00 2.70 -3.136374617e+00 -3.136374617e+00 -4.083912460e+00 -4.083912460e+00 -2.258688186e+00 -2.258688186e+00 -4.100678723e+00 -4.100678723e+00 2.72 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