# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = Co3Cr # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 3.738445158e+02 nan nan 0.86 3.474338038e+02 nan nan 0.88 3.227539039e+02 nan nan 0.90 2.996968523e+02 nan nan 0.92 2.781611605e+02 2.881688655e+02 nan 0.94 2.580514390e+02 2.697229173e+02 3.919376373e+02 0.96 2.392780513e+02 2.523616982e+02 3.672322120e+02 0.98 2.217568060e+02 2.360247400e+02 3.439685788e+02 1.00 2.054085956e+02 2.206548113e+02 3.220666641e+02 1.02 1.901590894e+02 2.061977497e+02 3.014506775e+02 1.04 1.759384581e+02 1.926023021e+02 2.820488891e+02 1.06 1.626811148e+02 1.798199737e+02 2.637934185e+02 1.08 1.503254688e+02 1.678048967e+02 2.466200524e+02 1.10 1.388136900e+02 1.565136921e+02 2.304680518e+02 1.12 1.280914556e+02 1.459053210e+02 2.152799424e+02 1.14 1.181077717e+02 1.359409631e+02 2.010013445e+02 1.16 1.088148047e+02 1.265839025e+02 1.875808146e+02 1.18 1.001676912e+02 1.177994187e+02 1.749696936e+02 1.20 9.212435886e+01 1.095546838e+02 1.631219629e+02 1.22 8.464535797e+01 1.018186631e+02 1.519941068e+02 1.24 7.769370300e+01 9.456201229e+01 1.415449675e+02 1.26 7.123472374e+01 8.775698254e+01 1.317356124e+02 1.28 6.523594733e+01 8.137735888e+01 1.225292511e+02 1.30 5.966697766e+01 7.539838053e+01 1.138911241e+02 1.32 5.449932252e+01 6.979666259e+01 1.057883938e+02 1.34 4.970627518e+01 6.455012196e+01 9.819004066e+01 1.36 4.526280868e+01 5.963790716e+01 9.106676579e+01 1.38 4.114547585e+01 5.504033186e+01 8.439089801e+01 1.40 3.733231488e+01 5.073881206e+01 7.813630616e+01 1.42 3.380276023e+01 4.671580986e+01 7.227832119e+01 1.44 3.053755839e+01 4.295479414e+01 6.679368302e+01 1.46 2.751868663e+01 3.944016743e+01 6.166043663e+01 1.48 2.472924369e+01 3.615720610e+01 5.685784762e+01 1.50 2.215339508e+01 3.309201408e+01 5.236633793e+01 1.52 1.977634457e+01 3.023147892e+01 4.816742475e+01 1.54 1.758426940e+01 2.756323000e+01 4.424366241e+01 1.56 1.556425812e+01 2.507559888e+01 4.057858711e+01 1.58 1.370425239e+01 2.275758152e+01 3.715666451e+01 1.60 1.199299236e+01 2.059880252e+01 3.396323992e+01 1.62 1.041996556e+01 1.858948111e+01 3.098449098e+01 1.64 8.975359012e+00 1.672039312e+01 2.820737408e+01 1.66 7.650014317e+00 1.498282441e+01 2.561955782e+01 1.68 6.435386017e+00 1.336856507e+01 2.320941737e+01 1.70 5.323529928e+00 1.186988809e+01 2.096600546e+01 1.72 4.307073715e+00 1.047952191e+01 1.887901392e+01 1.74 3.379132953e+00 9.190624448e+00 1.693873744e+01 1.76 2.533276882e+00 7.996758642e+00 1.513603928e+01 1.78 1.763500639e+00 6.891869352e+00 1.346231901e+01 1.80 1.064199061e+00 5.870261537e+00 1.190948203e+01 1.82 4.301419791e-01 4.926579668e+00 1.046991074e+01 1.84 -1.435490754e-01 4.055788293e+00 9.136437327e+00 1.86 -6.614228191e-01 3.253153689e+00 7.902318088e+00 1.88 -1.127718900e+00 2.514227106e+00 6.761210081e+00 1.90 -1.546387370e+00 1.834844337e+00 5.707172123e+00 1.92 -1.921107028e+00 1.211108279e+00 4.734640197e+00 1.94 -2.255303400e+00 6.393532377e-01 3.838375385e+00 1.96 -2.552196444e+00 1.161310861e-01 3.013444489e+00 1.98 -2.814819275e+00 -3.618006897e-01 2.255203414e+00 2.00 -3.045983914e+00 -7.974903293e-01 1.559281386e+00 2.02 -3.248293308e+00 -1.193802560e+00 9.215659741e-01 2.04 -3.424156134e+00 -1.553428806e+00 3.381888607e-01 2.06 -3.575800579e+00 -1.878896874e+00 -1.944876489e-01 2.08 -3.705287188e+00 -2.172580128e+00 -6.798834333e-01 2.10 -3.814520819e+00 -2.436706196e+00 -1.121212699e+00 2.12 -3.905261777e+00 -2.673365220e+00 -1.521495498e+00 2.14 -3.979136187e+00 -2.884517661e+00 -1.883568639e+00 2.16 -4.037645638e+00 -3.072001701e+00 -2.210096028e+00 2.18 -4.082176175e+00 -3.237546303e+00 -2.503587550e+00 2.20 -4.113996852e+00 -3.382796059e+00 -2.766435676e+00 2.22 -4.134225652e+00 -3.509293805e+00 -3.000888755e+00 2.24 -4.143882131e+00 -3.618479186e+00 -3.209048273e+00 2.26 -4.143914390e+00 -3.711695161e+00 -3.392878056e+00 2.28 -4.135203633e+00 -3.790194106e+00 -3.554212909e+00 2.30 -4.118568419e+00 -3.855143546e+00 -3.694766722e+00 2.32 -4.094768663e+00 -3.907631539e+00 -3.816140092e+00 2.34 -4.064509400e+00 -3.948671733e+00 -3.919827470e+00 2.36 -4.028444316e+00 -3.979208109e+00 -4.007223879e+00 2.38 -3.987179065e+00 -4.000119439e+00 -4.079631218e+00 2.40 -3.941274391e+00 -4.012223464e+00 -4.138264176e+00 2.42 -3.891249053e+00 -4.016280827e+00 -4.184255787e+00 2.44 -3.837582572e+00 -4.012998746e+00 -4.218662635e+00 2.46 -3.780717816e+00 -4.003027620e+00 -4.242459461e+00 2.48 -3.721063418e+00 -3.986946075e+00 -4.256516450e+00 2.50 -3.658996050e+00 -3.965288360e+00 -4.261640067e+00 2.52 -3.594862557e+00 -3.938553954e+00 -4.258587221e+00 2.54 -3.528981956e+00 -3.907209579e+00 -4.248068039e+00 2.56 -3.461647309e+00 -3.871691085e+00 -4.230748488e+00 2.58 -3.393127489e+00 -3.832405251e+00 -4.207252854e+00 2.60 -3.323668823e+00 -3.789731481e+00 -4.178166091e+00 2.62 -3.253496637e+00 -3.744023403e+00 -4.144036029e+00 2.64 -3.182816708e+00 -3.695610389e+00 -4.105375475e+00 2.66 -3.111816620e+00 -3.644798984e+00 -4.062664185e+00 2.68 -3.040667031e+00 -3.591874266e+00 -4.016350729e+00 2.70 -2.969522864e+00 -3.537101121e+00 -3.966854250e+00 2.72 -2.898524424e+00 -3.480725452e+00 -3.914566124e+00 2.74 -2.827798435e+00 -3.422975333e+00 -3.859851520e+00 2.76 -2.757459019e+00 -3.364062055e+00 -3.803050869e+00 2.78 -2.687608606e+00 -3.304181165e+00 -3.744481251e+00 2.80 -2.618338788e+00 -3.243513453e+00 -3.684437691e+00 2.82 -2.549731114e+00 -3.182225823e+00 -3.623194382e+00 2.84 -2.481857838e+00 -3.120472160e+00 -3.561005825e+00 2.86 -2.414782615e+00 -3.058394140e+00 -3.498107909e+00 2.88 -2.348561149e+00 -2.996121994e+00 -3.434718912e+00 2.90 -2.283241800e+00 -2.933775222e+00 -3.371040439e+00 2.92 -2.218866156e+00 -2.871463275e+00 -3.307258312e+00 2.94 -2.155469555e+00 -2.809286195e+00 -3.243543382e+00 2.96 -2.093081582e+00 -2.747335213e+00 -3.180052310e+00 2.98 -2.031726531e+00 -2.685693322e+00 -3.116928288e+00 3.00 -1.971423829e+00 -2.624435808e+00 -3.054301716e+00 3.02 -1.912188442e+00 -2.563630754e+00 -2.992290850e+00 3.04 -1.854031245e+00 -2.503339518e+00 -2.931002405e+00 3.06 -1.796959371e+00 -2.443617175e+00 -2.870532139e+00 3.08 -1.740976533e+00 -2.384512940e+00 -2.810965403e+00 3.10 -1.686083330e+00 -2.326070562e+00 -2.752377677e+00 3.12 -1.632277526e+00 -2.268328697e+00 -2.694847620e+00 3.14 -1.579554313e+00 -2.211321257e+00 -2.639797415e+00 3.16 -1.527906559e+00 -2.155077738e+00 -2.592828316e+00 3.18 -1.477325037e+00 -2.099623531e+00 -2.550492391e+00 3.20 -1.427798635e+00 -2.044980212e+00 -2.496958826e+00 3.22 -1.379314564e+00 -1.991165813e+00 -2.444440201e+00 3.24 -1.331858543e+00 -1.938195078e+00 -2.393173115e+00 3.26 -1.285414979e+00 -1.886079708e+00 -2.343169809e+00 3.28 -1.239967130e+00 -1.834828582e+00 -2.294435511e+00 3.30 -1.195497273e+00 -1.784447970e+00 -2.246968625e+00 3.32 -1.151986848e+00 -1.734941735e+00 -2.200760867e+00 3.34 -1.109416608e+00 -1.686311517e+00 -2.155797338e+00 3.36 -1.067766759e+00 -1.638556911e+00 -2.112056531e+00 3.38 -1.027017094e+00 -1.591675632e+00 -2.069510274e+00 3.40 -9.871471298e-01 -1.545663668e+00 -2.028123633e+00 3.42 -9.481362358e-01 -1.500515431e+00 -1.987854817e+00 3.44 -9.099637674e-01 -1.456223889e+00 -1.948655131e+00 3.46 -8.726091968e-01 -1.412780705e+00 -1.910469095e+00 3.48 -8.360522463e-01 -1.370176354e+00 -1.873234799e+00 3.50 -8.002730244e-01 -1.328400241e+00 -1.836884610e+00 3.52 -7.652521655e-01 -1.287440819e+00 -1.801346319e+00 3.54 -7.309709737e-01 -1.247285692e+00 -1.766544761e+00 3.56 -6.974115722e-01 -1.207921718e+00 -1.732403887e+00 3.58 -6.645570581e-01 -1.169335116e+00 -1.698849195e+00 3.60 -6.323638902e-01 -1.131511557e+00 -1.665810344e+00 3.62 -5.973863361e-01 -1.094436267e+00 -1.633223717e+00 3.64 -6.707768821e-01 -1.058094123e+00 -1.601034689e+00 3.66 -8.887782259e-01 -1.022469749e+00 -1.569199339e+00 3.68 -8.107480821e-01 -9.875476138e-01 -1.537685462e+00 3.70 -7.887079267e-01 -9.533121363e-01 -1.506472750e+00 3.72 -7.672260523e-01 -9.197477862e-01 -1.475552182e+00 3.74 -7.462916803e-01 -8.868391943e-01 -1.444924720e+00 3.76 -7.258939770e-01 -8.545712667e-01 -1.414599493e+00 3.78 -7.060220795e-01 -8.229293049e-01 -1.384591696e+00 3.80 -6.866651194e-01 -7.918991332e-01 -1.354920424e+00 3.82 -6.678122444e-01 -7.614496060e-01 -1.325606649e+00 3.84 -6.494526378e-01 -7.299409265e-01 -1.296671491e+00 3.86 -6.315755361e-01 -6.883205152e-01 -1.268134867e+00 3.88 -6.141702450e-01 -6.165792193e-01 -1.240014556e+00 3.90 -5.972261534e-01 -5.461415626e-01 -1.212325658e+00 3.92 -5.807327466e-01 -5.193178702e-01 -1.185080395e+00 3.94 -5.646778579e-01 -4.933946426e-01 -1.158288160e+00 3.96 -5.475902217e-01 -4.684030650e-01 -1.131955754e+00 3.98 -5.186457240e-01 -4.443719917e-01 -1.106087713e+00 4.00 -4.571156020e-01 -4.213267762e-01 -1.080686664e+00 4.02 -3.601175399e-01 -3.992881244e-01 -1.055753676e+00 4.04 -3.400667706e-01 -3.782710334e-01 -1.031288562e+00 4.06 -3.318473343e-01 -3.582838772e-01 -1.007290132e+00 4.08 -3.238154332e-01 -3.393276994e-01 -9.837563937e-01 4.10 -3.159674284e-01 -3.213957579e-01 -9.606846943e-01 4.12 -3.082997139e-01 -3.044733569e-01 -9.380718374e-01 4.14 -3.008087190e-01 -2.885379804e-01 -9.159141626e-01 4.16 -2.934909104e-01 -2.735597225e-01 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