# 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 = FeS3MgS # 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 6.955647176e+02 nan nan 0.92 6.555015507e+02 nan nan 0.94 6.164302397e+02 nan nan 0.96 5.770470227e+02 nan nan 0.98 5.378658828e+02 5.965639013e+02 nan 1.00 4.994084535e+02 5.587914162e+02 nan 1.02 4.632218689e+02 5.264354473e+02 5.978343052e+02 1.04 4.295160464e+02 4.988380583e+02 5.650482154e+02 1.06 3.979278571e+02 4.734671610e+02 5.363027165e+02 1.08 3.682172957e+02 4.493441809e+02 5.099823222e+02 1.10 3.402262488e+02 4.260047843e+02 4.852172886e+02 1.12 3.138498692e+02 4.031830943e+02 4.614312198e+02 1.14 2.890162199e+02 3.807517638e+02 4.382649397e+02 1.16 2.656724104e+02 3.586768079e+02 4.155169324e+02 1.18 2.437751320e+02 3.369839956e+02 3.930972077e+02 1.20 2.232836833e+02 3.157341299e+02 3.709918339e+02 1.22 2.041561481e+02 2.950053005e+02 3.492359559e+02 1.24 1.863476102e+02 2.748805281e+02 3.278935101e+02 1.26 1.698093859e+02 2.554392707e+02 3.070426189e+02 1.28 1.544890051e+02 2.367520631e+02 2.867651846e+02 1.30 1.403306488e+02 2.188774593e+02 2.671396725e+02 1.32 1.272758280e+02 2.018605983e+02 2.482363872e+02 1.34 1.152637808e+02 1.857328207e+02 2.301145285e+02 1.36 1.042325459e+02 1.705121964e+02 2.128207736e+02 1.38 9.412050853e+01 1.562046578e+02 1.963890027e+02 1.40 8.486711183e+01 1.428053263e+02 1.808406495e+02 1.42 7.641311284e+01 1.302999534e+02 1.661857405e+02 1.44 6.870103172e+01 1.186664598e+02 1.524238878e+02 1.46 6.167549665e+01 1.078764276e+02 1.395453065e+02 1.48 5.528355699e+01 9.789646555e+01 1.275321577e+02 1.50 4.947491473e+01 8.868945890e+01 1.163599016e+02 1.52 4.420208915e+01 8.021569124e+01 1.059986024e+02 1.54 3.942084757e+01 7.243395007e+01 9.641429866e+01 1.56 3.509019930e+01 6.530236923e+01 8.757011415e+01 1.58 3.117178859e+01 5.877895646e+01 7.942702139e+01 1.60 2.762955249e+01 5.282217318e+01 7.194469548e+01 1.62 2.443006377e+01 4.739141486e+01 6.508221396e+01 1.64 2.154249430e+01 4.244738943e+01 5.879842881e+01 1.66 1.893841687e+01 3.795240220e+01 5.305277049e+01 1.68 1.659164256e+01 3.387057023e+01 4.780582390e+01 1.70 1.447810052e+01 3.016797022e+01 4.301964553e+01 1.72 1.257572082e+01 2.681272702e+01 3.865800003e+01 1.74 1.086431730e+01 2.377503959e+01 3.468652798e+01 1.76 9.325425409e+00 2.102710468e+01 3.107283005e+01 1.78 7.941810557e+00 1.854290956e+01 2.778632638e+01 1.80 6.697669226e+00 1.629831561e+01 2.479843510e+01 1.82 5.578793149e+00 1.427111169e+01 2.208270095e+01 1.84 4.572437846e+00 1.244093025e+01 1.961474083e+01 1.86 3.667197104e+00 1.078915295e+01 1.737217301e+01 1.88 2.852930565e+00 9.298813294e+00 1.533471814e+01 1.90 2.120619679e+00 7.954492701e+00 1.348408420e+01 1.92 1.462156932e+00 6.742210727e+00 1.180358430e+01 1.94 8.702541802e-01 5.649320659e+00 1.027802371e+01 1.96 3.383683698e-01 4.664407861e+00 8.893602642e+00 1.98 -1.393676515e-01 3.777191069e+00 7.637817718e+00 2.00 -5.682112474e-01 2.978422773e+00 6.499357044e+00 2.02 -9.528830072e-01 2.259760133e+00 5.467946419e+00 2.04 -1.297443848e+00 1.613653096e+00 4.534217250e+00 2.06 -1.605180774e+00 1.033270588e+00 3.689627835e+00 2.08 -1.879078682e+00 5.124352770e-01 2.926394174e+00 2.10 -2.121900978e+00 4.556340501e-02 2.237425367e+00 2.12 -2.336205406e+00 -3.724020380e-01 1.616246301e+00 2.14 -2.524358794e+00 -7.460575885e-01 1.056918686e+00 2.16 -2.688573372e+00 -1.079584304e+00 5.539037300e-01 2.18 -2.830957920e+00 -1.376787182e+00 1.018696796e-01 2.20 -2.953461785e+00 -1.641123881e+00 -3.040727029e-01 2.22 -3.057873913e+00 -1.875734550e+00 -6.683553317e-01 2.24 -3.145835725e+00 -2.083469973e+00 -9.949939330e-01 2.26 -3.218852992e+00 -2.266917347e+00 -1.287625704e+00 2.28 -3.278306733e+00 -2.428423783e+00 -1.549543602e+00 2.30 -3.325463249e+00 -2.570117764e+00 -1.783727632e+00 2.32 -3.361483361e+00 -2.693928787e+00 -1.992873440e+00 2.34 -3.387430895e+00 -2.801605243e+00 -2.179418327e+00 2.36 -3.404280496e+00 -2.894730770e+00 -2.345565006e+00 2.38 -3.412924826e+00 -2.974739189e+00 -2.493303269e+00 2.40 -3.414181171e+00 -3.042928099e+00 -2.624429701e+00 2.42 -3.408797534e+00 -3.100471316e+00 -2.740565681e+00 2.44 -3.397458237e+00 -3.148430211e+00 -2.843173766e+00 2.46 -3.380789071e+00 -3.187764033e+00 -2.933572593e+00 2.48 -3.359359451e+00 -3.219332420e+00 -3.012940100e+00 2.50 -3.333643864e+00 -3.243789561e+00 -3.082154232e+00 2.52 -3.304041944e+00 -3.261634828e+00 -3.141868410e+00 2.54 -3.270925758e+00 -3.273336159e+00 -3.192696127e+00 2.56 -3.234642810e+00 -3.279335497e+00 -3.235218670e+00 2.58 -3.195517446e+00 -3.280050076e+00 -3.269986632e+00 2.60 -3.153852190e+00 -3.275873650e+00 -3.297521360e+00 2.62 -3.109928925e+00 -3.267177664e+00 -3.318316338e+00 2.64 -3.064009991e+00 -3.254312366e+00 -3.332838512e+00 2.66 -3.016339712e+00 -3.237607879e+00 -3.341529552e+00 2.68 -2.967145076e+00 -3.217375208e+00 -3.344807066e+00 2.70 -2.916636857e+00 -3.193907212e+00 -3.343065752e+00 2.72 -2.865010570e+00 -3.167479526e+00 -3.336678507e+00 2.74 -2.812447367e+00 -3.138351438e+00 -3.325997479e+00 2.76 -2.759114897e+00 -3.106766727e+00 -3.311355079e+00 2.78 -2.705168107e+00 -3.072954462e+00 -3.293064942e+00 2.80 -2.650750010e+00 -3.037129759e+00 -3.271422851e+00 2.82 -2.595992402e+00 -2.999494508e+00 -3.246707612e+00 2.84 -2.541016545e+00 -2.960238060e+00 -3.219181898e+00 2.86 -2.485933811e+00 -2.919537886e+00 -3.189093048e+00 2.88 -2.430846287e+00 -2.877560199e+00 -3.156673837e+00 2.90 -2.375847354e+00 -2.834460556e+00 -3.122143209e+00 2.92 -2.321022221e+00 -2.790384458e+00 -3.085707027e+00 2.94 -2.266448443e+00 -2.745467629e+00 -3.047558357e+00 2.96 -2.212196398e+00 -2.699837012e+00 -3.007878818e+00 2.98 -2.158329741e+00 -2.653610894e+00 -2.966838650e+00 3.00 -2.104905834e+00 -2.606899465e+00 -2.924597432e+00 3.02 -2.051976143e+00 -2.559805257e+00 -2.881304636e+00 3.04 -1.999586623e+00 -2.512423564e+00 -2.837100148e+00 3.06 -1.947778067e+00 -2.464842840e+00 -2.792114773e+00 3.08 -1.896586444e+00 -2.417145076e+00 -2.746470710e+00 3.10 -1.846043210e+00 -2.369406159e+00 -2.700282009e+00 3.12 -1.796175602e+00 -2.321696213e+00 -2.653654999e+00 3.14 -1.747006912e+00 -2.274079925e+00 -2.606688707e+00 3.16 -1.698556744e+00 -2.226616845e+00 -2.559475247e+00 3.18 -1.650841250e+00 -2.179361686e+00 -2.512100198e+00 3.20 -1.603873355e+00 -2.132364592e+00 -2.464642955e+00 3.22 -1.557662961e+00 -2.085671406e+00 -2.417177077e+00 3.24 -1.512217135e+00 -2.039323916e+00 -2.369770603e+00 3.26 -1.467540284e+00 -1.993360086e+00 -2.322486361e+00 3.28 -1.423634314e+00 -1.947814286e+00 -2.275382266e+00 3.30 -1.380498773e+00 -1.902717496e+00 -2.228511590e+00 3.32 -1.338130974e+00 -1.858097507e+00 -2.181923237e+00 3.34 -1.296526112e+00 -1.813979110e+00 -2.135661986e+00 3.36 -1.255677354e+00 -1.770384273e+00 -2.089768743e+00 3.38 -1.215575919e+00 -1.727332304e+00 -2.044282874e+00 3.40 -1.176211134e+00 -1.684840018e+00 -1.999253985e+00 3.42 -1.137570468e+00 -1.642921874e+00 -1.954750788e+00 3.44 -1.099639543e+00 -1.601590121e+00 -1.910861786e+00 3.46 -1.062402118e+00 -1.560854930e+00 -1.867685914e+00 3.48 -1.025840025e+00 -1.520724508e+00 -1.825304202e+00 3.50 -9.899330656e-01 -1.481205219e+00 -1.783720919e+00 3.52 -9.546588310e-01 -1.442301688e+00 -1.742758414e+00 3.54 -9.199924195e-01 -1.404016896e+00 -1.701908940e+00 3.56 -8.859059843e-01 -1.366352272e+00 -1.661366720e+00 3.58 -8.523679748e-01 -1.329307775e+00 -1.621440233e+00 3.60 -8.193417589e-01 -1.292881969e+00 -1.582138603e+00 3.62 -7.867827605e-01 -1.257072087e+00 -1.543469282e+00 3.64 -7.546311472e-01 -1.221874090e+00 -1.505438171e+00 3.66 -7.227850788e-01 -1.187282720e+00 -1.468049724e+00 3.68 -6.908164865e-01 -1.153291534e+00 -1.431307057e+00 3.70 -6.591539228e-01 -1.119892942e+00 -1.395212043e+00 3.72 -6.287051267e-01 -1.087078223e+00 -1.359765406e+00 3.74 -5.985091491e-01 -1.054837536e+00 -1.324966807e+00 3.76 -5.684673043e-01 -1.023159918e+00 -1.290814927e+00 3.78 -5.384786769e-01 -9.920332625e-01 -1.257307541e+00 3.80 -5.084254753e-01 -9.614442876e-01 -1.224441591e+00 3.82 -4.781627918e-01 -9.313784767e-01 -1.192213248e+00 3.84 -4.475053443e-01 -9.018199997e-01 -1.160617968e+00 3.86 -4.162068712e-01 -8.727516014e-01 -1.129650546e+00 3.88 -3.839235404e-01 -8.441544525e-01 -1.099305148e+00 3.90 -3.497447701e-01 -8.160079518e-01 -1.069575342e+00 3.92 -3.095132779e-01 -7.882894642e-01 -1.040454100e+00 3.94 -2.492301451e-01 -7.609739732e-01 -1.011933777e+00 3.96 2.542888509e-03 -7.340336160e-01 -9.840060385e-01 3.98 6.797816225e-02 -7.074370467e-01 -9.566617155e-01 4.00 7.732701386e-02 -6.811485445e-01 -9.298905036e-01 4.02 -2.414673539e-01 -6.551267023e-01 -9.036803699e-01 4.04 -4.590534644e-01 -6.293223582e-01 -8.780162852e-01 4.06 -5.724504267e-01 -6.036748961e-01 -8.528771813e-01 4.08 -6.133710427e-01 -5.781039390e-01 -8.282269892e-01 4.10 -6.047202731e-01 -5.524795799e-01 -8.039749985e-01 4.12 -5.955815818e-01 -5.260619426e-01 -7.791438534e-01 4.14 -5.866833413e-01 -5.004368340e-01 -7.563462965e-01 4.16 -5.780164598e-01 -4.742879028e-01 -7.341583938e-01 4.18 -5.695720313e-01 -4.468300545e-01 -7.125259957e-01 4.20 -5.613413360e-01 -4.165694331e-01 -6.914284294e-01 4.22 -5.533158390e-01 -3.802507774e-01 -6.708537282e-01 4.24 -5.454871906e-01 -3.279759623e-01 -6.507930465e-01 4.26 -5.378725527e-01 -1.574665488e-01 -6.312391591e-01 4.28 -5.309461521e-01 -1.219354840e-01 -6.121859105e-01 4.30 -5.262525301e-01 -1.007226058e-01 -5.936279803e-01 4.32 -5.263233924e-01 -8.527204133e-02 -5.755607749e-01 4.34 -5.337963228e-01 -7.240545450e-02 -5.579803785e-01 4.36 -5.497385233e-01 -6.035848374e-02 -5.408835319e-01 4.38 -5.723349933e-01 -4.896030167e-02 -5.242676257e-01 4.40 -5.973547089e-01 -3.816258505e-02 -5.081306993e-01 4.42 -6.199783287e-01 -2.792427297e-02 -4.924714412e-01 4.44 -6.363116671e-01 -1.820982563e-02 -4.772891883e-01 4.46 -6.437022123e-01 -8.988007437e-03 -4.625839188e-01 4.48 -6.430179262e-01 -2.310119949e-04 -4.483562401e-01 4.50 -6.416500072e-01 8.086182556e-03 -4.346073672e-01 4.52 -6.402914205e-01 1.598629887e-02 -4.213390908e-01 4.54 -6.389411732e-01 2.349013253e-02 -4.085537327e-01 4.56 -6.375983105e-01 3.061684231e-02 -3.962540878e-01 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