# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = CuSMgS3 # 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 nan nan nan 0.88 nan nan nan 0.90 3.614595512e+02 nan nan 0.92 3.297467671e+02 nan nan 0.94 3.002646143e+02 nan nan 0.96 2.730856857e+02 nan nan 0.98 2.481945346e+02 2.819118187e+02 nan 1.00 2.255160839e+02 2.604265638e+02 nan 1.02 2.049367441e+02 2.400692854e+02 3.767710360e+02 1.04 1.863199490e+02 2.209515861e+02 3.471491960e+02 1.06 1.695174331e+02 2.031246639e+02 3.195489247e+02 1.08 1.543772730e+02 1.865955574e+02 2.939707820e+02 1.10 1.407494870e+02 1.713397373e+02 2.703691093e+02 1.12 1.284898001e+02 1.573107950e+02 2.486664922e+02 1.14 1.174620455e+02 1.444478486e+02 2.287647798e+02 1.16 1.075395636e+02 1.326811551e+02 2.105534075e+02 1.18 9.860587284e+01 1.219363116e+02 1.939155994e+02 1.20 9.054715776e+01 1.121373547e+02 1.787329257e+02 1.22 8.322497297e+01 1.032090036e+02 1.648885787e+02 1.24 7.656367158e+01 9.507823948e+01 1.522696630e+02 1.26 7.050136730e+01 8.767537461e+01 1.407687286e+02 1.28 6.498000288e+01 8.093473220e+01 1.302847285e+02 1.30 5.994591594e+01 7.479502789e+01 1.207235462e+02 1.32 5.535006804e+01 6.919953454e+01 1.119982021e+02 1.34 5.114804092e+01 6.409609570e+01 1.040288278e+02 1.36 4.729987670e+01 5.943702602e+01 9.674247644e+01 1.38 4.376981960e+01 5.517893125e+01 9.007281905e+01 1.40 4.052600101e+01 5.128247697e+01 8.395976923e+01 1.42 3.754009796e+01 4.771212598e+01 7.834906562e+01 1.44 3.478698595e+01 4.443585911e+01 7.319183297e+01 1.46 3.224426430e+01 4.142452876e+01 6.844359608e+01 1.48 2.988198480e+01 3.862504375e+01 6.402404066e+01 1.50 2.767908813e+01 3.600472136e+01 5.988351771e+01 1.52 2.562442121e+01 3.355446562e+01 5.600779780e+01 1.54 2.370745207e+01 3.126441528e+01 5.238154006e+01 1.56 2.191834548e+01 2.912449933e+01 4.898912312e+01 1.58 2.024796264e+01 2.712473984e+01 4.581509727e+01 1.60 1.868784334e+01 2.525546206e+01 4.284449746e+01 1.62 1.723017672e+01 2.350743331e+01 4.006304984e+01 1.64 1.586776511e+01 2.187194829e+01 3.745729778e+01 1.66 1.459398445e+01 2.034087401e+01 3.501466777e+01 1.68 1.340274335e+01 1.890666565e+01 3.272349145e+01 1.70 1.228844266e+01 1.756236122e+01 3.057299629e+01 1.72 1.124593626e+01 1.630156183e+01 2.855327447e+01 1.74 1.027049401e+01 1.511840249e+01 2.665523791e+01 1.76 9.357767060e+00 1.400751708e+01 2.487056446e+01 1.78 8.503755717e+00 1.296400046e+01 2.319163993e+01 1.80 7.704779871e+00 1.198336972e+01 2.161149891e+01 1.82 6.957451918e+00 1.106152591e+01 2.012376637e+01 1.84 6.258652043e+00 1.019471744e+01 1.872260189e+01 1.86 5.605505592e+00 9.379505724e+00 1.740264717e+01 1.88 4.995352101e+00 8.612733355e+00 1.615897755e+01 1.90 4.425690654e+00 7.891495181e+00 1.498705780e+01 1.92 3.894156360e+00 7.213112157e+00 1.388270228e+01 1.94 3.398514379e+00 6.575107975e+00 1.284203913e+01 1.96 2.936654278e+00 5.975188372e+00 1.186147865e+01 1.98 2.506584439e+00 5.411222845e+00 1.093768533e+01 2.00 2.106426555e+00 4.881228628e+00 1.006755319e+01 2.02 1.734410255e+00 4.383356713e+00 9.248184381e+00 2.04 1.388867863e+00 3.915879630e+00 8.476870343e+00 2.06 1.068229335e+00 3.477180842e+00 7.751075459e+00 2.08 7.710173484e-01 3.065745447e+00 7.068422697e+00 2.10 4.958425632e-01 2.680146779e+00 6.426673128e+00 2.12 2.413990592e-01 2.319023849e+00 5.823691716e+00 2.14 6.459929224e-03 1.981073064e+00 5.257434569e+00 2.16 -2.101282364e-01 1.665046575e+00 4.725946131e+00 2.18 -4.094566054e-01 1.369750843e+00 4.227356746e+00 2.20 -5.925613335e-01 1.094045295e+00 3.759880363e+00 2.22 -7.604259757e-01 8.368410438e-01 3.321812351e+00 2.24 -9.139835944e-01 5.970996379e-01 2.911527388e+00 2.26 -1.054118793e+00 3.738318209e-01 2.527477373e+00 2.28 -1.181669681e+00 1.660962878e-01 2.168189344e+00 2.30 -1.297429769e+00 -2.700157386e-02 1.832263397e+00 2.32 -1.402149822e+00 -2.063109758e-01 1.518370560e+00 2.34 -1.496539649e+00 -3.726370419e-01 1.225250650e+00 2.36 -1.581269849e+00 -5.267421564e-01 9.517100915e-01 2.38 -1.656973524e+00 -6.693473470e-01 6.966196851e-01 2.40 -1.724248974e+00 -8.011336871e-01 4.589123663e-01 2.42 -1.783664739e+00 -9.227437310e-01 2.375809175e-01 2.44 -1.835760692e+00 -1.034782966e+00 3.167566547e-02 2.46 -1.881044163e+00 -1.137821274e+00 -1.596978275e-01 2.48 -1.919978588e+00 -1.232394407e+00 -3.373810889e-01 2.50 -1.952959472e+00 -1.319005464e+00 -5.021650486e-01 2.52 -1.980382013e+00 -1.398126357e+00 -6.547923386e-01 2.54 -2.002682287e+00 -1.470199276e+00 -7.959595805e-01 2.56 -2.020225081e+00 -1.535638135e+00 -9.263196348e-01 2.58 -2.033352272e+00 -1.594829993e+00 -1.046483820e+00 2.60 -2.042384040e+00 -1.648136464e+00 -1.157024094e+00 2.62 -2.047620049e+00 -1.695895087e+00 -1.258475184e+00 2.64 -2.049340807e+00 -1.738421302e+00 -1.351337614e+00 2.66 -2.047810083e+00 -1.776013297e+00 -1.436085041e+00 2.68 -2.043276590e+00 -1.808954996e+00 -1.513168790e+00 2.70 -2.035974791e+00 -1.837516755e+00 -1.583018962e+00 2.72 -2.026125618e+00 -1.861955943e+00 -1.646045346e+00 2.74 -2.013937173e+00 -1.882517493e+00 -1.702638303e+00 2.76 -1.999610009e+00 -1.899434433e+00 -1.753169611e+00 2.78 -1.983377023e+00 -1.912928402e+00 -1.797993273e+00 2.80 -1.965526238e+00 -1.923210132e+00 -1.837446290e+00 2.82 -1.946370723e+00 -1.930479923e+00 -1.871849415e+00 2.84 -1.926172183e+00 -1.934928094e+00 -1.901507860e+00 2.86 -1.904982087e+00 -1.936735411e+00 -1.926711981e+00 2.88 -1.882355537e+00 -1.936073506e+00 -1.947737939e+00 2.90 -1.857579800e+00 -1.933105270e+00 -1.964848326e+00 2.92 -1.831740629e+00 -1.927985881e+00 -1.978292769e+00 2.94 -1.805073345e+00 -1.920877651e+00 -1.988308506e+00 2.96 -1.777682176e+00 -1.911971056e+00 -1.995120942e+00 2.98 -1.749664675e+00 -1.901477763e+00 -1.998944179e+00 3.00 -1.721112090e+00 -1.889604604e+00 -1.999981522e+00 3.02 -1.692109706e+00 -1.876497309e+00 -1.998425969e+00 3.04 -1.662737182e+00 -1.862134570e+00 -1.994460673e+00 3.06 -1.633068863e+00 -1.846151176e+00 -1.988259387e+00 3.08 -1.603174079e+00 -1.828403302e+00 -1.979986898e+00 3.10 -1.573117428e+00 -1.809569681e+00 -1.969799427e+00 3.12 -1.542959047e+00 -1.789744987e+00 -1.957845023e+00 3.14 -1.512754868e+00 -1.769012505e+00 -1.944263938e+00 3.16 -1.482556859e+00 -1.747450571e+00 -1.929188983e+00 3.18 -1.452413257e+00 -1.725132770e+00 -1.912745872e+00 3.20 -1.422368780e+00 -1.702128121e+00 -1.895053546e+00 3.22 -1.392464840e+00 -1.678501242e+00 -1.876224487e+00 3.24 -1.362739737e+00 -1.654312505e+00 -1.856365017e+00 3.26 -1.333228838e+00 -1.629618178e+00 -1.835575586e+00 3.28 -1.303964757e+00 -1.604470543e+00 -1.813951039e+00 3.30 -1.274977515e+00 -1.578918000e+00 -1.791580884e+00 3.32 -1.246294689e+00 -1.553005151e+00 -1.768549534e+00 3.34 -1.217941533e+00 -1.526772857e+00 -1.744936553e+00 3.36 -1.189940760e+00 -1.500258271e+00 -1.720816897e+00 3.38 -1.162314304e+00 -1.473494831e+00 -1.696268422e+00 3.40 -1.135081946e+00 -1.446512220e+00 -1.671406096e+00 3.42 -1.108260452e+00 -1.419336271e+00 -1.646392419e+00 3.44 -1.081865600e+00 -1.391988806e+00 -1.621420861e+00 3.46 -1.055911600e+00 -1.364487391e+00 -1.596680565e+00 3.48 -1.030411187e+00 -1.336844976e+00 -1.572287964e+00 3.50 -1.005375697e+00 -1.309069389e+00 -1.548167944e+00 3.52 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-1.103806101e+00 3.88 -6.250732831e-01 -6.351212284e-01 -1.081714865e+00 3.90 -6.101892982e-01 -6.120509336e-01 -1.060002359e+00 3.92 -5.964026807e-01 -5.900277552e-01 -1.038675145e+00 3.94 -5.849046057e-01 -5.689075704e-01 -1.017738760e+00 3.96 -5.772697685e-01 -5.485901968e-01 -9.971977772e-01 3.98 -5.744835525e-01 -5.290019079e-01 -9.770558650e-01 4.00 -5.755552966e-01 -5.100860122e-01 -9.573158402e-01 4.02 -5.769483433e-01 -4.917973620e-01 -9.379797225e-01 4.04 -5.739207429e-01 -4.740989521e-01 -9.190487836e-01 4.06 -5.639770871e-01 -4.569597087e-01 -9.005235919e-01 4.08 -5.517103353e-01 -4.403529894e-01 -8.824040464e-01 4.10 -5.433699035e-01 -4.242555050e-01 -8.646893639e-01 4.12 -5.353628501e-01 -4.086457651e-01 -8.473769065e-01 4.14 -5.276053644e-01 -3.935078917e-01 -8.304687615e-01 4.16 -5.200911150e-01 -3.788237849e-01 -8.139606406e-01 4.18 -5.128143187e-01 -3.645780777e-01 -7.978498142e-01 4.20 -5.057692576e-01 -3.507565955e-01 -7.821331946e-01 4.22 -4.989502766e-01 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