# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Bullens-J-et-al--Fe-Cr-W # implementation = 2013--Bonny-G--Fe-Cr-W--LAMMPS--ipr1 # composition = CrW3 # 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 nan nan nan 0.86 2.308872452e+03 nan nan 0.88 2.119660712e+03 nan nan 0.90 1.948249730e+03 nan nan 0.92 1.792562049e+03 nan nan 0.94 1.651025675e+03 nan nan 0.96 1.522233762e+03 2.122432320e+03 2.365126586e+03 0.98 1.404802351e+03 1.963673853e+03 2.192620583e+03 1.00 1.297502649e+03 1.818060822e+03 2.034441097e+03 1.02 1.199350415e+03 1.684482230e+03 1.889175849e+03 1.04 1.109458000e+03 1.561986680e+03 1.755540688e+03 1.06 1.027104075e+03 1.449727475e+03 1.632334487e+03 1.08 9.515182967e+02 1.346854190e+03 1.518707161e+03 1.10 8.820715572e+02 1.252495952e+03 1.413824302e+03 1.12 8.182087623e+02 1.165779204e+03 1.316870503e+03 1.14 7.594585556e+02 1.086013833e+03 1.227233108e+03 1.16 7.053398890e+02 1.012541287e+03 1.144351420e+03 1.18 6.553568294e+02 9.446320999e+02 1.067696661e+03 1.20 6.090959215e+02 8.817185213e+02 9.968062517e+02 1.22 5.661058624e+02 8.233124255e+02 9.312571176e+02 1.24 5.260160330e+02 7.690577714e+02 8.706233510e+02 1.26 4.885473372e+02 7.186545120e+02 8.143473455e+02 1.28 4.535036653e+02 6.717707630e+02 7.620251298e+02 1.30 4.207142469e+02 6.281002787e+02 7.133014572e+02 1.32 3.900225825e+02 5.873333384e+02 6.678408315e+02 1.34 3.612746267e+02 5.492194388e+02 6.253175210e+02 1.36 3.343331072e+02 5.135355082e+02 5.854456357e+02 1.38 3.090840810e+02 4.800729546e+02 5.480251593e+02 1.40 2.854219613e+02 4.486310679e+02 5.128757099e+02 1.42 2.632307724e+02 4.190137919e+02 4.798412062e+02 1.44 2.424322117e+02 3.910464111e+02 4.487992898e+02 1.46 2.229588912e+02 3.646150635e+02 4.196432345e+02 1.48 2.047109196e+02 3.396234730e+02 3.922127484e+02 1.50 1.876158249e+02 3.159848168e+02 3.663822864e+02 1.52 1.716142283e+02 2.936268883e+02 3.420507653e+02 1.54 1.566513006e+02 2.724888888e+02 3.191231077e+02 1.56 1.426919419e+02 2.525165613e+02 2.975101758e+02 1.58 1.296931939e+02 2.336663833e+02 2.771285941e+02 1.60 1.176059228e+02 2.158977151e+02 2.578987937e+02 1.62 1.063874600e+02 1.991724170e+02 2.397481131e+02 1.64 9.599616242e+01 1.834503102e+02 2.225961884e+02 1.66 8.637607428e+01 1.686839122e+02 2.063518741e+02 1.68 7.749268444e+01 1.548430107e+02 1.909668023e+02 1.70 6.931687893e+01 1.419077364e+02 1.764019707e+02 1.72 6.182292846e+01 1.298213987e+02 1.626238983e+02 1.74 5.498761233e+01 1.185265798e+02 1.496083637e+02 1.76 4.875159257e+01 1.079858200e+02 1.373367235e+02 1.78 4.306322388e+01 9.816047637e+01 1.257872004e+02 1.80 3.789152997e+01 8.901338798e+01 1.149352141e+02 1.82 3.319993291e+01 8.050902762e+01 1.047600758e+02 1.84 2.894680229e+01 7.261357300e+01 9.524305095e+01 1.86 2.509029801e+01 6.529461990e+01 8.636687144e+01 1.88 2.158918512e+01 5.852128849e+01 7.811540831e+01 1.90 1.840852879e+01 5.226474854e+01 7.043985136e+01 1.92 1.552538580e+01 4.649814472e+01 6.330122979e+01 1.94 1.291820002e+01 4.119678895e+01 5.667660712e+01 1.96 1.056618348e+01 3.633671469e+01 5.054408538e+01 1.98 8.450793898e+00 3.189679018e+01 4.488363912e+01 2.00 6.555747069e+00 2.785356748e+01 3.967748339e+01 2.02 4.863646854e+00 2.416304530e+01 3.490602395e+01 2.04 3.357453100e+00 2.079961353e+01 3.054451440e+01 2.06 2.020625715e+00 1.774165070e+01 2.656743269e+01 2.08 8.372289205e-01 1.496805167e+01 2.294979806e+01 2.10 -2.075285447e-01 1.245856146e+01 1.966730854e+01 2.12 -1.127806457e+00 1.019357428e+01 1.669630539e+01 2.14 -1.937342460e+00 8.155363523e+00 1.401365600e+01 2.16 -2.649467444e+00 6.327138522e+00 1.159684291e+01 2.18 -3.277120605e+00 4.692277153e+00 9.424999718e+00 2.20 -3.831300766e+00 3.234145862e+00 7.478321330e+00 2.22 -4.319429480e+00 1.936849210e+00 5.739104310e+00 2.24 -4.748330722e+00 7.849242123e-01 4.190306637e+00 2.26 -5.125300536e+00 -2.373499902e-01 2.813803473e+00 2.28 -5.456771117e+00 -1.145382769e+00 1.591906560e+00 2.30 -5.748845070e+00 -1.954266589e+00 5.073401842e-01 2.32 -6.007052623e+00 -2.675400255e+00 -4.627273580e-01 2.34 -6.235244585e+00 -3.316076288e+00 -1.333259814e+00 2.36 -6.436238453e+00 -3.883760597e+00 -2.112473234e+00 2.38 -6.608916566e+00 -4.385658247e+00 -2.808365927e+00 2.40 -6.754852295e+00 -4.828595515e+00 -3.428771433e+00 2.42 -6.876373129e+00 -5.218944329e+00 -3.981343471e+00 2.44 -6.975586426e+00 -5.562782231e+00 -4.473723134e+00 2.46 -7.054409256e+00 -5.864954070e+00 -4.911821320e+00 2.48 -7.114534416e+00 -6.129252196e+00 -5.300067202e+00 2.50 -7.157407316e+00 -6.359098646e+00 -5.642669787e+00 2.52 -7.184265314e+00 -6.557453363e+00 -5.943663177e+00 2.54 -7.196139304e+00 -6.727104082e+00 -6.206911227e+00 2.56 -7.193849092e+00 -6.870673024e+00 -6.434153672e+00 2.58 -7.177741467e+00 -6.990603280e+00 -6.626611131e+00 2.60 -7.147418737e+00 -7.089173537e+00 -6.787403839e+00 2.62 -7.102214717e+00 -7.168501904e+00 -6.919502440e+00 2.64 -7.041263516e+00 -7.230569837e+00 -7.025731316e+00 2.66 -6.964144405e+00 -7.277228384e+00 -7.108775471e+00 2.68 -6.879201267e+00 -7.310176764e+00 -7.171217001e+00 2.70 -6.789716053e+00 -7.330834504e+00 -7.215522475e+00 2.72 -6.696151617e+00 -7.338114479e+00 -7.244028232e+00 2.74 -6.598938495e+00 -7.332184989e+00 -7.258943832e+00 2.76 -6.498459163e+00 -7.313936551e+00 -7.262288778e+00 2.78 -6.394990513e+00 -7.283913541e+00 -7.255661627e+00 2.80 -6.288773933e+00 -7.242481173e+00 -7.240490538e+00 2.82 -6.180044162e+00 -7.190095744e+00 -7.218130818e+00 2.84 -6.069018644e+00 -7.131008645e+00 -7.189865239e+00 2.86 -5.955896650e+00 -7.067479834e+00 -7.156904032e+00 2.88 -5.840859451e+00 -7.000236433e+00 -7.120231809e+00 2.90 -5.724070505e+00 -6.929708978e+00 -7.080360047e+00 2.92 -5.605675650e+00 -6.856235265e+00 -7.037684509e+00 2.94 -5.485803316e+00 -6.780103792e+00 -6.992546070e+00 2.96 -5.364588247e+00 -6.701553877e+00 -6.945216732e+00 2.98 -5.242227195e+00 -6.620775762e+00 -6.895897990e+00 3.00 -5.118916793e+00 -6.537910717e+00 -6.844721017e+00 3.02 -4.994837288e+00 -6.453051145e+00 -6.791746886e+00 3.04 -4.870152862e+00 -6.366240675e+00 -6.736966759e+00 3.06 -4.745011997e+00 -6.277474266e+00 -6.680302077e+00 3.08 -4.619547880e+00 -6.186698300e+00 -6.621604723e+00 3.10 -4.493878858e+00 -6.093810683e+00 -6.560657167e+00 3.12 -4.368108958e+00 -5.998660941e+00 -6.497011332e+00 3.14 -4.242328470e+00 -5.901050324e+00 -6.428971972e+00 3.16 -4.116614610e+00 -5.800731913e+00 -6.355738359e+00 3.18 -3.991032286e+00 -5.697410723e+00 -6.276718717e+00 3.20 -3.865634955e+00 -5.590743824e+00 -6.191248531e+00 3.22 -3.740465616e+00 -5.480340358e+00 -6.098590588e+00 3.24 -3.615557936e+00 -5.365726918e+00 -5.997935013e+00 3.26 -3.491201751e+00 -5.247001672e+00 -5.889456137e+00 3.28 -3.369097696e+00 -5.127982213e+00 -5.778925206e+00 3.30 -3.249779693e+00 -5.009344198e+00 -5.667398842e+00 3.32 -3.133542768e+00 -4.891121135e+00 -5.554968477e+00 3.34 -3.020669503e+00 -4.773366952e+00 -5.441753927e+00 3.36 -2.911271180e+00 -4.656137219e+00 -5.327874905e+00 3.38 -2.805366319e+00 -4.539489180e+00 -5.213450719e+00 3.40 -2.702997288e+00 -4.423482044e+00 -5.098600290e+00 3.42 -2.604256206e+00 -4.308177306e+00 -4.983442186e+00 3.44 -2.509285890e+00 -4.193639119e+00 -4.868094638e+00 3.46 -2.418280764e+00 -4.079934710e+00 -4.752675568e+00 3.48 -2.331482337e+00 -3.967134852e+00 -4.637302613e+00 3.50 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