# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Liyanage-L-S-I-Kim-S-G-Houze-J-et-al--Fe-C # implementation = 2014--Liyanage-L-S-I--Fe-C--LAMMPS--ipr2 # composition = CFe3 # 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 7.830661568e+02 nan nan 0.86 7.270782478e+02 nan nan 0.88 6.783219910e+02 nan nan 0.90 6.341310775e+02 nan nan 0.92 5.928526869e+02 6.839355201e+02 nan 0.94 5.535267906e+02 6.364556167e+02 7.424723642e+02 0.96 5.156535776e+02 5.926085895e+02 6.826391611e+02 0.98 4.790271278e+02 5.516735637e+02 6.273285852e+02 1.00 4.436696337e+02 5.133228208e+02 5.764901673e+02 1.02 4.108189911e+02 4.803879063e+02 5.345562186e+02 1.04 3.804743267e+02 4.523967944e+02 5.008357408e+02 1.06 3.521450595e+02 4.276203977e+02 4.726482775e+02 1.08 3.255178095e+02 4.048783143e+02 4.480784150e+02 1.10 3.003981219e+02 3.833937254e+02 4.257897874e+02 1.12 2.766686914e+02 3.626818762e+02 4.048791756e+02 1.14 2.542599347e+02 3.424652067e+02 3.847630337e+02 1.16 2.331299863e+02 3.226095034e+02 3.650899819e+02 1.18 2.132511405e+02 3.030762051e+02 3.456736185e+02 1.20 1.946001173e+02 2.838870151e+02 3.264411127e+02 1.22 1.771527208e+02 2.650984850e+02 3.073947859e+02 1.24 1.608812647e+02 2.467840792e+02 2.885835160e+02 1.26 1.457532249e+02 2.290216612e+02 2.700821551e+02 1.28 1.317309396e+02 2.118852634e+02 2.519768645e+02 1.30 1.187719653e+02 1.954400138e+02 2.343549155e+02 1.32 1.068297942e+02 1.797393070e+02 2.172979070e+02 1.34 9.585435433e+01 1.648234171e+02 2.008773417e+02 1.36 8.579321730e+01 1.507194832e+02 1.851524205e+02 1.38 7.659323399e+01 1.374423330e+02 1.701693225e+02 1.40 6.820097242e+01 1.249955563e+02 1.559611920e+02 1.42 6.056292770e+01 1.133728091e+02 1.425489801e+02 1.44 5.362623094e+01 1.025592919e+02 1.299423565e+02 1.46 4.733922680e+01 9.253323441e+01 1.181407223e+02 1.48 4.165197781e+01 8.326728482e+01 1.071345893e+02 1.50 3.651664994e+01 7.472980090e+01 9.690699371e+01 1.52 3.188780108e+01 6.688602307e+01 8.743487630e+01 1.54 2.772290786e+01 5.969921243e+01 7.869049895e+01 1.56 2.398243469e+01 5.313136614e+01 7.064236079e+01 1.58 2.062928852e+01 4.714371240e+01 6.325590540e+01 1.60 1.762853963e+01 4.169739257e+01 5.649452305e+01 1.62 1.494777586e+01 3.675403594e+01 5.032038754e+01 1.64 1.255708058e+01 3.227621829e+01 4.469494403e+01 1.66 1.042886581e+01 2.822781430e+01 3.957980898e+01 1.68 8.537727302e+00 2.457426821e+01 3.493742522e+01 1.70 6.860329720e+00 2.128278722e+01 3.073144325e+01 1.72 5.375292724e+00 1.832246736e+01 2.692700951e+01 1.74 4.063076313e+00 1.566435079e+01 2.349097482e+01 1.76 2.905820166e+00 1.328138093e+01 2.039201212e+01 1.78 1.886853595e+00 1.114822532e+01 1.760051333e+01 1.80 9.908971370e-01 9.241366601e+00 1.508878066e+01 1.82 2.042276637e-01 7.539157954e+00 1.283115982e+01 1.84 -4.854523775e-01 6.021745519e+00 1.080399479e+01 1.86 -1.089139584e+00 4.670979374e+00 8.985564999e+00 1.88 -1.616599360e+00 3.470321277e+00 7.356193380e+00 1.90 -2.076479204e+00 2.404744605e+00 5.898136972e+00 1.92 -2.476479335e+00 1.460627416e+00 4.595209592e+00 1.94 -2.823447516e+00 6.256510200e-01 3.432673206e+00 1.96 -3.123462543e+00 -1.112993522e-01 2.397144033e+00 1.98 -3.381911233e+00 -7.602310468e-01 1.476497265e+00 2.00 -3.603560851e+00 -1.330141128e+00 6.597657016e-01 2.02 -3.792635988e+00 -1.829139401e+00 -6.300501525e-02 2.04 -3.952699277e+00 -2.264556020e+00 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-4.421637578e+00 -4.384896329e+00 2.42 -4.075828143e+00 -4.397226257e+00 -4.389602212e+00 2.44 -4.014255786e+00 -4.367656323e+00 -4.387119665e+00 2.46 -3.950853849e+00 -4.333679353e+00 -4.378466207e+00 2.48 -3.885993042e+00 -4.295954760e+00 -4.364529041e+00 2.50 -3.819960961e+00 -4.254944111e+00 -4.345906006e+00 2.52 -3.752981536e+00 -4.210961766e+00 -4.322981042e+00 2.54 -3.685261713e+00 -4.164298259e+00 -4.296108812e+00 2.56 -3.616993871e+00 -4.115225680e+00 -4.265622335e+00 2.58 -3.548356605e+00 -4.063998866e+00 -4.231834371e+00 2.60 -3.479515506e+00 -4.010856497e+00 -4.195038687e+00 2.62 -3.410623935e+00 -3.956022107e+00 -4.155511224e+00 2.64 -3.341823501e+00 -3.899705021e+00 -4.113511173e+00 2.66 -3.273244796e+00 -3.842101222e+00 -4.069281965e+00 2.68 -3.205007945e+00 -3.783394149e+00 -4.023052197e+00 2.70 -3.137223144e+00 -3.723755440e+00 -3.975036478e+00 2.72 -3.069991176e+00 -3.663345624e+00 -3.925436223e+00 2.74 -3.003403898e+00 -3.602314753e+00 -3.874440388e+00 2.76 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-2.874041756e+00 3.12 -1.931592702e+00 -2.464199277e+00 -2.819945824e+00 3.14 -1.887028857e+00 -2.410280983e+00 -2.766066419e+00 3.16 -1.843667267e+00 -2.357250784e+00 -2.710984142e+00 3.18 -1.801495977e+00 -2.305128372e+00 -2.655401290e+00 3.20 -1.760501440e+00 -2.253930441e+00 -2.604271074e+00 3.22 -1.720668698e+00 -2.203670861e+00 -2.553903683e+00 3.24 -1.681981552e+00 -2.154360851e+00 -2.504253221e+00 3.26 -1.644422707e+00 -2.106009147e+00 -2.455341669e+00 3.28 -1.607973926e+00 -2.058622163e+00 -2.407188308e+00 3.30 -1.572616152e+00 -2.012204146e+00 -2.359809884e+00 3.32 -1.538329635e+00 -1.966757332e+00 -2.313220764e+00 3.34 -1.505094045e+00 -1.922282085e+00 -2.267433084e+00 3.36 -1.472888570e+00 -1.878777042e+00 -2.222456890e+00 3.38 -1.441692009e+00 -1.836239248e+00 -2.178300275e+00 3.40 -1.411482861e+00 -1.794664282e+00 -2.134969502e+00 3.42 -1.382239397e+00 -1.754046381e+00 -2.092469129e+00 3.44 -1.353939724e+00 -1.714378560e+00 -2.050802123e+00 3.46 -1.326561848e+00 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-9.741389142e-01 -1.126139223e+00 -1.412944730e+00 3.84 -9.621444557e-01 -1.102190445e+00 -1.386919791e+00 3.86 -9.504916458e-01 -1.075231607e+00 -1.361574247e+00 3.88 -9.391716934e-01 -1.043077351e+00 -1.336895629e+00 3.90 -9.281758896e-01 -1.015677878e+00 -1.312871309e+00 3.92 -9.174956160e-01 -9.969270314e-01 -1.289488503e+00 3.94 -9.071209925e-01 -9.786899081e-01 -1.266734254e+00 3.96 -8.959164877e-01 -9.609556429e-01 -1.244595332e+00 3.98 -8.753293241e-01 -9.437129777e-01 -1.223057816e+00 4.00 -8.256445860e-01 -9.269518743e-01 -1.202109520e+00 4.02 -7.291982041e-01 -9.106674546e-01 -1.181745912e+00 4.04 -7.111600952e-01 -8.948477460e-01 -1.161951730e+00 4.06 -7.082031437e-01 -8.794811546e-01 -1.142712205e+00 4.08 -7.052966887e-01 -8.645567582e-01 -1.124013499e+00 4.10 -7.024390451e-01 -8.500640715e-01 -1.105842361e+00 4.12 -6.996285600e-01 -8.359929113e-01 -1.088185927e+00 4.14 -6.968636139e-01 -8.223333190e-01 -1.071031605e+00 4.16 -6.941426208e-01 -8.090755173e-01 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