# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Howells-C-A-Mishin-Y--Cr-Ni # implementation = 2018--Howells-C-A--Cr-Ni--LAMMPS--ipr1 # composition = Cr3Ni # 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 -1.281201854e+05 nan nan 0.86 -4.356686526e+04 nan nan 0.88 -1.856326471e+04 nan nan 0.90 -1.929911250e+04 -3.541698269e+05 nan 0.92 -1.602329093e+04 nan nan 0.94 -1.280508421e+04 -9.022824740e+04 -1.234130131e+05 0.96 -1.019480853e+04 -3.976814497e+04 -4.702623801e+04 0.98 -8.074796537e+03 -2.217302511e+04 -2.010902153e+04 1.00 -6.368689692e+03 -1.643001006e+04 -1.843016473e+04 1.02 -5.028930474e+03 -1.339912284e+04 -1.843099940e+04 1.04 -3.964584886e+03 -1.089025444e+04 -1.508333829e+04 1.06 -3.121847813e+03 -8.831508831e+03 -1.235560910e+04 1.08 -2.451592930e+03 -7.166643803e+03 -1.011578197e+04 1.10 -1.919556173e+03 -5.796159764e+03 -8.273253124e+03 1.12 -1.495301061e+03 -4.666364378e+03 -6.761618680e+03 1.14 -1.156367842e+03 -3.753094853e+03 -5.508559540e+03 1.16 -8.896391566e+02 -3.018818228e+03 -4.484824729e+03 1.18 -6.772116912e+02 -2.415124255e+03 -3.651048896e+03 1.20 -5.072954241e+02 -1.919547590e+03 -2.959877731e+03 1.22 -3.743277058e+02 -1.521279835e+03 -2.391328460e+03 1.24 -2.703689942e+02 -1.204998943e+03 -1.927655410e+03 1.26 -1.879157688e+02 -9.486692634e+02 -1.543776227e+03 1.28 -1.233996909e+02 -7.392588034e+02 -1.225340897e+03 1.30 -7.425321973e+01 -5.685559848e+02 -9.646875077e+02 1.32 -3.697076997e+01 -4.316372977e+02 -7.533981209e+02 1.34 -8.665588598e+00 -3.235470430e+02 -5.792745231e+02 1.36 1.227289025e+01 -2.375384897e+02 -4.352595756e+02 1.38 2.691206340e+01 -1.684899047e+02 -3.178615051e+02 1.40 3.633657078e+01 -1.128496903e+02 -2.254508584e+02 1.42 4.195410635e+01 -6.800291191e+01 -1.542893629e+02 1.44 4.473800832e+01 -3.247188442e+01 -9.873157693e+01 1.46 4.536027616e+01 -5.580247495e+00 -5.566918099e+01 1.48 4.432986873e+01 1.364177212e+01 -2.281069043e+01 1.50 4.205869846e+01 2.695590788e+01 1.640241977e+00 1.52 3.896298179e+01 3.593888479e+01 1.911802213e+01 1.54 3.543893333e+01 4.152540082e+01 3.104720334e+01 1.56 3.176276182e+01 4.447625277e+01 3.885466648e+01 1.58 2.813009874e+01 4.543980374e+01 4.354674298e+01 1.60 2.467502140e+01 4.494731331e+01 4.588922971e+01 1.62 2.148374819e+01 4.340898325e+01 4.648280923e+01 1.64 1.860918364e+01 4.112282208e+01 4.578640719e+01 1.66 1.605064628e+01 3.831546819e+01 4.412824023e+01 1.68 1.377281572e+01 3.518677149e+01 4.176235585e+01 1.70 1.174116119e+01 3.192806216e+01 3.893262146e+01 1.72 9.936608097e+00 2.869406289e+01 3.587566256e+01 1.74 8.339922563e+00 2.557923945e+01 3.274743759e+01 1.76 6.928842018e+00 2.264309205e+01 2.965439429e+01 1.78 5.679414798e+00 1.992368870e+01 2.666514852e+01 1.80 4.566883204e+00 1.744600028e+01 2.382201974e+01 1.82 3.568012146e+00 1.520993785e+01 2.115651537e+01 1.84 2.665644522e+00 1.319053499e+01 1.869116998e+01 1.86 1.848977513e+00 1.136679611e+01 1.644171328e+01 1.88 1.117010463e+00 9.722247198e+00 1.440267787e+01 1.90 4.626246153e-01 8.242361136e+00 1.255351260e+01 1.92 -1.242918842e-01 6.913131078e+00 1.087759064e+01 1.94 -6.489461646e-01 5.720989075e+00 9.360459857e+00 1.96 -1.118598747e+00 4.650814129e+00 7.989303618e+00 1.98 -1.539573362e+00 3.684380006e+00 6.751758590e+00 2.00 -1.916094304e+00 2.809472422e+00 5.635683414e+00 2.02 -2.251183907e+00 2.016184558e+00 4.624757835e+00 2.04 -2.547083727e+00 1.297629959e+00 3.704131608e+00 2.06 -2.805437523e+00 6.487023447e-01 2.863070423e+00 2.08 -3.027812507e+00 6.473347412e-02 2.093048335e+00 2.10 -3.216683539e+00 -4.578625842e-01 1.389685858e+00 2.12 -3.377905751e+00 -9.233125412e-01 7.489027420e-01 2.14 -3.518572195e+00 -1.338012972e+00 1.672774824e-01 2.16 -3.642736217e+00 -1.708426977e+00 -3.575016752e-01 2.18 -3.750821978e+00 -2.040217282e+00 -8.283958423e-01 2.20 -3.844995560e+00 -2.337472651e+00 -1.250262128e+00 2.22 -3.925467085e+00 -2.601783219e+00 -1.628098890e+00 2.24 -3.985722062e+00 -2.834471759e+00 -1.967261810e+00 2.26 -4.021907545e+00 -3.037727485e+00 -2.273020455e+00 2.28 -4.041804860e+00 -3.214404429e+00 -2.548288455e+00 2.30 -4.052282165e+00 -3.367832225e+00 -2.792745821e+00 2.32 -4.053751974e+00 -3.501228756e+00 -3.007334476e+00 2.34 -4.047305116e+00 -3.618004323e+00 -3.193603320e+00 2.36 -4.033683270e+00 -3.721823883e+00 -3.353123586e+00 2.38 -4.013500263e+00 -3.814181019e+00 -3.488558165e+00 2.40 -3.987268690e+00 -3.893224357e+00 -3.603193571e+00 2.42 -3.955512859e+00 -3.958130066e+00 -3.699514102e+00 2.44 -3.918902255e+00 -4.010795165e+00 -3.779058016e+00 2.46 -3.878395819e+00 -4.051729861e+00 -3.844465712e+00 2.48 -3.835317829e+00 -4.076497433e+00 -3.900826036e+00 2.50 -3.791225828e+00 -4.083738880e+00 -3.950574508e+00 2.52 -3.747388408e+00 -4.078807033e+00 -3.990182954e+00 2.54 -3.703824627e+00 -4.065542269e+00 -4.014305307e+00 2.56 -3.658723393e+00 -4.043660905e+00 -4.022429023e+00 2.58 -3.610181686e+00 -4.014125856e+00 -4.021854141e+00 2.60 -3.557032837e+00 -3.979731923e+00 -4.015444076e+00 2.62 -3.498356619e+00 -3.944174678e+00 -4.003989849e+00 2.64 -3.433938348e+00 -3.910554375e+00 -3.988287832e+00 2.66 -3.365036918e+00 -3.879166343e+00 -3.968897979e+00 2.68 -3.295444404e+00 -3.847488161e+00 -3.946249958e+00 2.70 -3.229116101e+00 -3.814815274e+00 -3.920618602e+00 2.72 -3.167035437e+00 -3.781565547e+00 -3.892141863e+00 2.74 -3.106328489e+00 -3.748037491e+00 -3.860835629e+00 2.76 -3.045591704e+00 -3.714344898e+00 -3.826629488e+00 2.78 -2.984979398e+00 -3.680399726e+00 -3.789429439e+00 2.80 -2.924639012e+00 -3.645873157e+00 -3.749223523e+00 2.82 -2.864662592e+00 -3.610233616e+00 -3.706225934e+00 2.84 -2.805040924e+00 -3.572785045e+00 -3.661008737e+00 2.86 -2.745775293e+00 -3.532740822e+00 -3.614597156e+00 2.88 -2.686917379e+00 -3.489464017e+00 -3.568424487e+00 2.90 -2.628516344e+00 -3.442534424e+00 -3.523941285e+00 2.92 -2.570615922e+00 -3.392266547e+00 -3.481780193e+00 2.94 -2.513254129e+00 -3.339115924e+00 -3.440634512e+00 2.96 -2.456462242e+00 -3.283351176e+00 -3.397538097e+00 2.98 -2.400262904e+00 -3.224848119e+00 -3.351860653e+00 3.00 -2.344666748e+00 -3.163746933e+00 -3.304480629e+00 3.02 -2.289664627e+00 -3.100669784e+00 -3.256250703e+00 3.04 -2.235219382e+00 -3.036702017e+00 -3.207565626e+00 3.06 -2.181277527e+00 -2.973339665e+00 -3.158407117e+00 3.08 -2.127780984e+00 -2.912121758e+00 -3.108849532e+00 3.10 -2.074673126e+00 -2.853916524e+00 -3.058999908e+00 3.12 -2.021905229e+00 -2.798158802e+00 -3.008938456e+00 3.14 -1.969443328e+00 -2.743254930e+00 -2.958745652e+00 3.16 -1.917274651e+00 -2.688671154e+00 -2.908505423e+00 3.18 -1.865412471e+00 -2.634451665e+00 -2.858296311e+00 3.20 -1.813898229e+00 -2.580641977e+00 -2.808189423e+00 3.22 -1.762800187e+00 -2.527276471e+00 -2.758246349e+00 3.24 -1.712207296e+00 -2.474374140e+00 -2.708515016e+00 3.26 -1.662217126e+00 -2.421933834e+00 -2.659024887e+00 3.28 -1.612917354e+00 -2.369928345e+00 -2.609782368e+00 3.30 -1.564361041e+00 -2.318308659e+00 -2.560765980e+00 3.32 -1.516535758e+00 -2.267020659e+00 -2.511922095e+00 3.34 -1.469363107e+00 -2.216012337e+00 -2.463162270e+00 3.36 -1.422754262e+00 -2.165239021e+00 -2.414362840e+00 3.38 -1.376627851e+00 -2.114668422e+00 -2.365368782e+00 3.40 -1.330913388e+00 -2.064285364e+00 -2.316006823e+00 3.42 -1.285554628e+00 -2.014094975e+00 -2.266117585e+00 3.44 -1.240513432e+00 -1.964124338e+00 -2.215591629e+00 3.46 -1.195772523e+00 -1.914422081e+00 -2.164408749e+00 3.48 -1.151337579e+00 -1.865055016e+00 -2.112677683e+00 3.50 -1.107239664e+00 -1.816101958e+00 -2.060663620e+00 3.52 -1.063536045e+00 -1.767644589e+00 -2.008785740e+00 3.54 -1.020310204e+00 -1.719755455e+00 -1.957559210e+00 3.56 -9.776714723e-01 -1.672482685e+00 -1.907459827e+00 3.58 -9.357522771e-01 -1.625832701e+00 -1.858716150e+00 3.60 -8.947053480e-01 -1.579761652e+00 -1.811115942e+00 3.62 -8.546987887e-01 -1.534208907e+00 -1.764120848e+00 3.64 -8.159078627e-01 -1.489118680e+00 -1.717517930e+00 3.66 -7.785064702e-01 -1.444442480e+00 -1.671361529e+00 3.68 -7.426528046e-01 -1.400140211e+00 -1.625697940e+00 3.70 -7.084787157e-01 -1.356181845e+00 -1.580538513e+00 3.72 -6.760760056e-01 -1.312548800e+00 -1.535843725e+00 3.74 -6.454934734e-01 -1.269234658e+00 -1.491548578e+00 3.76 -6.167406836e-01 -1.226246197e+00 -1.447589010e+00 3.78 -5.897884581e-01 -1.183604058e+00 -1.403905115e+00 3.80 -5.645660317e-01 -1.141342941e+00 -1.360443697e+00 3.82 -5.409590433e-01 -1.099511815e+00 -1.317159732e+00 3.84 -5.188120423e-01 -1.058173645e+00 -1.274017837e+00 3.86 -4.979339321e-01 -1.017404501e+00 -1.230994550e+00 3.88 -4.781026717e-01 -9.772928462e-01 -1.188079372e+00 3.90 -4.590774332e-01 -9.379376415e-01 -1.145275800e+00 3.92 -4.406090460e-01 -8.994454531e-01 -1.102602979e+00 3.94 -4.224545584e-01 -8.619277179e-01 -1.060096397e+00 3.96 -4.044092404e-01 -8.254963257e-01 -1.017808426e+00 3.98 -3.862765561e-01 -7.902556617e-01 -9.758093844e-01 4.00 -3.679747555e-01 -7.562982290e-01 -9.341879376e-01 4.02 -3.495332168e-01 -7.236949394e-01 -8.930512109e-01 4.04 -3.310034270e-01 -6.924896688e-01 -8.525254610e-01 4.06 -3.125361354e-01 -6.626934876e-01 -8.127556203e-01 4.08 -2.945748130e-01 -6.342813665e-01 -7.739027423e-01 4.10 -2.779224930e-01 -6.071971438e-01 -7.361396457e-01 4.12 -2.631687236e-01 -5.813542926e-01 -6.996472468e-01 4.14 -2.506514218e-01 -5.566373207e-01 -6.646027843e-01 4.16 -2.402540320e-01 -5.329053948e-01 -6.311711058e-01 4.18 -2.311215273e-01 -5.099927826e-01 -5.994911235e-01 4.20 -2.229418118e-01 -4.877198944e-01 -5.696698885e-01 4.22 -2.149113568e-01 -4.659017044e-01 -5.417638918e-01 4.24 -2.063528016e-01 -4.443386859e-01 -5.157675100e-01 4.26 -1.969901647e-01 -4.228754841e-01 -4.916040803e-01 4.28 -1.864046932e-01 -4.014350946e-01 -4.691248113e-01 4.30 -1.746485226e-01 -3.800761551e-01 -4.481143598e-01 4.32 -1.621792563e-01 -3.590115530e-01 -4.283111301e-01 4.34 -1.492750136e-01 -3.386404004e-01 -4.094245788e-01 4.36 -1.359165378e-01 -3.197439300e-01 -3.911237104e-01 4.38 -1.221491666e-01 -3.027017390e-01 -3.731503802e-01 4.40 -1.081895024e-01 -2.871692370e-01 -3.553534323e-01 4.42 -9.440480267e-02 -2.719842840e-01 -3.377145675e-01 4.44 -8.116165687e-02 -2.566648634e-01 -3.203272667e-01 4.46 -6.875307464e-02 -2.410408590e-01 -3.037144425e-01 4.48 -5.789771811e-02 -2.255337650e-01 -2.885514339e-01 4.50 -4.913752446e-02 -2.105763821e-01 -2.752046243e-01 4.52 -4.264068001e-02 -1.963740178e-01 -2.625047956e-01 4.54 -3.814429102e-02 -1.830636941e-01 -2.495985610e-01 4.56 -3.501243381e-02 -1.708410556e-01 -2.362876858e-01 4.58 -3.255838722e-02 -1.598357663e-01 -2.228696514e-01 4.60 -3.054765924e-02 -1.500952919e-01 -2.102547016e-01 4.62 -2.893123355e-02 -1.416211121e-01 -1.990870235e-01 4.64 -2.766012217e-02 -1.343797289e-01 -1.895798540e-01 4.66 -2.668222575e-02 -1.282770082e-01 -1.816148717e-01 4.68 -2.594150225e-02 -1.231789550e-01 -1.749986310e-01 4.70 -2.537779167e-02 -1.189101307e-01 -1.694850254e-01 4.72 -2.492706620e-02 -1.152563067e-01 -1.647796641e-01 4.74 -2.452215279e-02 -1.119679692e-01 -1.605553621e-01 4.76 -2.409404391e-02 -1.087738389e-01 -1.564542142e-01 4.78 -2.357391291e-02 -1.053947649e-01 -1.520800178e-01 4.80 -2.289593525e-02 -1.015506098e-01 -1.470407540e-01 4.82 -2.200097590e-02 -9.697765010e-02 -1.409629266e-01 4.84 -2.084112856e-02 -9.145055966e-02 -1.335087505e-01 4.86 -1.938497131e-02 -8.480755190e-02 -1.243968486e-01 4.88 -1.762322611e-02 -7.697937429e-02 -1.134249571e-01 4.90 -1.557426676e-02 -6.801968976e-02 -1.005732372e-01 4.92 -1.328860978e-02 -5.810858652e-02 -8.610799541e-02 4.94 -1.085115727e-02 -4.748356866e-02 -7.059059341e-02 4.96 -8.379582384e-03 -3.665255105e-02 -5.477468356e-02 4.98 -6.016956118e-03 -2.627711483e-02 -3.940671352e-02 5.00 -3.916711314e-03 -1.706508828e-02 -2.562951082e-02 5.02 -2.218697688e-03 -9.643947537e-03 -1.448528796e-02 5.04 -1.017035537e-03 -4.414732290e-03 -6.627510684e-03 5.06 -3.247499841e-04 -1.412054814e-03 -2.118711427e-03 5.08 -4.837665067e-05 -2.138912479e-04 -3.208514250e-04 5.10 -4.150433965e-07 -3.799281551e-06 -5.698923017e-06 5.12 9.216052828e-22 -5.049760637e-07 -7.574640955e-07 5.14 -9.129835174e-36 -5.970339061e-08 -8.955508592e-08 5.16 -3.490823551e-49 -4.433881388e-10 -6.650822082e-10 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 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