# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Erhard-L-C-Rohrer-J-Albe-K-Deringer-V-L--Si-O # implementation = 2022--Erhard-L-C--Si-O--LAMMPS--ipr1 # composition = 14 # 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 2022-12-14 r A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan nan nan nan nan nan 0.90 nan nan nan nan nan nan nan nan nan 4.670682846e+02 0.92 nan nan nan nan nan nan nan nan nan 4.339938330e+02 0.94 nan nan nan nan nan nan 4.101571278e+02 nan 2.899118565e+02 4.036780943e+02 0.96 nan 3.757457488e+02 nan nan nan 2.281380482e+02 3.819507644e+02 nan nan 3.758529031e+02 0.98 nan nan 4.697922373e+02 nan nan 2.117342973e+02 3.559707006e+02 nan 2.503312953e+02 3.503211477e+02 1.00 nan nan 4.392052261e+02 nan 4.827361353e+02 1.967005006e+02 3.320314716e+02 4.522401603e+02 2.328419671e+02 3.268909505e+02 1.02 nan nan 4.110462489e+02 nan 4.519318364e+02 nan 3.099978963e+02 4.233128840e+02 2.166780523e+02 3.053148749e+02 1.04 4.236224614e+02 nan 3.850420496e+02 nan 4.234807136e+02 1.701865878e+02 2.897111918e+02 3.965539547e+02 2.017266377e+02 2.853757533e+02 1.06 nan 2.664638001e+02 3.609532305e+02 nan 3.971807463e+02 1.583676172e+02 2.709843221e+02 3.717583698e+02 1.878749335e+02 2.668829686e+02 1.08 nan nan 3.385859508e+02 nan 3.728316786e+02 1.473230403e+02 2.536411343e+02 3.487386219e+02 1.750325685e+02 2.496941396e+02 1.10 3.502696828e+02 nan 3.177727985e+02 nan 3.502381437e+02 1.369693552e+02 2.375472421e+02 3.273377345e+02 1.631351616e+02 2.337267735e+02 1.12 3.291393612e+02 nan 2.983828957e+02 nan 3.292241666e+02 1.272771211e+02 2.225759522e+02 3.074338852e+02 1.521084155e+02 2.188720317e+02 1.14 3.094799712e+02 2.046949849e+02 2.803193877e+02 nan 3.096514340e+02 1.182260782e+02 2.086192804e+02 2.889318071e+02 1.418850890e+02 2.050539649e+02 1.16 2.911980382e+02 nan 2.634754906e+02 nan 2.913987833e+02 1.097930828e+02 1.955799036e+02 2.717324859e+02 1.323957338e+02 1.921959429e+02 1.18 2.741838030e+02 1.799108862e+02 2.477824291e+02 nan 2.743552687e+02 1.019644657e+02 1.833951358e+02 2.557241575e+02 1.235589770e+02 1.802302019e+02 1.20 2.583241222e+02 1.687393886e+02 2.331840504e+02 nan 2.584320748e+02 9.472743458e+01 1.720272147e+02 2.408056359e+02 1.153239438e+02 1.690875366e+02 1.22 2.435226745e+02 1.583267389e+02 2.196052170e+02 2.435109871e+02 2.435410157e+02 8.804109792e+01 1.614188649e+02 2.268827803e+02 1.076410071e+02 1.586971996e+02 1.24 2.296938646e+02 1.486094775e+02 2.069452064e+02 2.296138146e+02 2.296062510e+02 8.186056678e+01 1.515122704e+02 2.138621984e+02 1.004535462e+02 1.489895806e+02 1.26 2.167424986e+02 1.395159459e+02 1.951173968e+02 2.166052776e+02 2.165578137e+02 7.614080815e+01 1.422516150e+02 2.016485498e+02 9.373392403e+01 1.398821704e+02 1.28 2.045769398e+02 1.309872067e+02 1.840387270e+02 2.044179166e+02 2.043365517e+02 7.082769562e+01 1.335832732e+02 1.901697989e+02 8.745190744e+01 1.313182658e+02 1.30 1.931424142e+02 1.229692395e+02 1.736354238e+02 1.929914563e+02 1.928854358e+02 6.587563302e+01 1.254447524e+02 1.793772721e+02 8.156880229e+01 1.232709644e+02 1.32 1.823688682e+02 1.154247504e+02 1.638407465e+02 1.822655134e+02 1.821575218e+02 6.124875877e+01 1.177974265e+02 1.692175163e+02 7.604366459e+01 1.157020346e+02 1.34 1.721992682e+02 1.083284864e+02 1.545787938e+02 1.721720938e+02 1.720851700e+02 5.691778144e+01 1.106004771e+02 1.596477203e+02 7.083655431e+01 1.085871927e+02 1.36 1.626190087e+02 1.016537331e+02 1.458142136e+02 1.626678016e+02 1.626167917e+02 5.287742903e+01 1.038250609e+02 1.506446708e+02 6.591714888e+01 1.019289502e+02 1.38 1.536020536e+02 9.537311496e+01 1.375233246e+02 1.537079350e+02 1.537014560e+02 4.911895209e+01 9.744592756e+01 1.421724227e+02 6.125725600e+01 9.569538560e+01 1.40 1.451249298e+02 8.945150762e+01 1.296790890e+02 1.452554449e+02 1.452962144e+02 4.562388298e+01 9.144735149e+01 1.341967755e+02 5.683684496e+01 8.985238291e+01 1.42 1.371436396e+02 8.385417313e+01 1.222570885e+02 1.372771554e+02 1.373624942e+02 4.237063821e+01 8.581557370e+01 1.266750771e+02 5.264748930e+01 8.435791868e+01 1.44 1.296185301e+02 7.856613852e+01 1.152593771e+02 1.297385566e+02 1.298586633e+02 3.937290376e+01 8.053584286e+01 1.195719171e+02 4.867504281e+01 7.918842950e+01 1.46 1.225120808e+02 7.356995577e+01 1.086851586e+02 1.226054812e+02 1.227448657e+02 3.662711193e+01 7.558686298e+01 1.128509852e+02 4.490851930e+01 7.431416349e+01 1.48 1.157825420e+02 6.885321330e+01 1.025222266e+02 1.158458683e+02 1.159873001e+02 3.412180404e+01 7.093330671e+01 1.064950858e+02 4.134803276e+01 6.969924699e+01 1.50 1.093970736e+02 6.441357426e+01 9.673163930e+01 1.094349459e+02 1.095608820e+02 3.183376534e+01 6.654154150e+01 1.004874663e+02 3.800626196e+01 6.531101017e+01 1.52 1.033353246e+02 6.024872815e+01 9.126789974e+01 1.033545228e+02 1.034494436e+02 2.973667516e+01 6.237908894e+01 9.481898077e+01 3.489465511e+01 6.112059075e+01 1.54 9.760879245e+01 5.633397972e+01 8.609012762e+01 9.760670708e+01 9.765712724e+01 2.780252047e+01 5.841389425e+01 8.947504154e+01 3.201491256e+01 5.710006516e+01 1.56 9.220280719e+01 5.264571455e+01 8.116615216e+01 9.217820738e+01 9.217594528e+01 2.599634393e+01 5.461628676e+01 8.443297982e+01 2.936164087e+01 5.322585648e+01 1.58 8.709915257e+01 4.916292007e+01 7.648842609e+01 8.705456435e+01 8.700139201e+01 2.428161286e+01 5.096630197e+01 7.967403270e+01 2.692749583e+01 4.948628286e+01 1.60 8.228151212e+01 4.586464196e+01 7.204277497e+01 8.221604256e+01 8.211883145e+01 2.263021475e+01 4.745397032e+01 7.517776764e+01 2.469154610e+01 4.589054025e+01 1.62 7.772630402e+01 4.272876037e+01 6.783213738e+01 7.764569752e+01 7.751591329e+01 2.104500507e+01 4.407517390e+01 7.092470461e+01 2.263090581e+01 4.245198109e+01 1.64 7.341296930e+01 3.973507740e+01 6.384597865e+01 7.332129471e+01 7.316970344e+01 1.950969879e+01 4.083004972e+01 6.689640371e+01 2.072457888e+01 3.918163621e+01 1.66 6.933086731e+01 3.686140576e+01 6.007681405e+01 6.922616378e+01 6.906104108e+01 1.800765526e+01 3.771812565e+01 6.306826210e+01 1.896126083e+01 3.612167698e+01 1.68 6.546617159e+01 3.408615090e+01 5.652149818e+01 6.534207901e+01 6.517009576e+01 1.653110972e+01 3.473865894e+01 5.941488108e+01 1.733369216e+01 3.329395659e+01 1.70 6.178768665e+01 3.139367137e+01 5.316420498e+01 6.164643161e+01 6.147858531e+01 1.508096219e+01 3.190076098e+01 5.590580716e+01 1.583122350e+01 3.070357959e+01 1.72 5.826434308e+01 2.877789265e+01 4.999004923e+01 5.811934895e+01 5.797218746e+01 1.364644889e+01 2.921173505e+01 5.252570301e+01 1.443931707e+01 2.832783425e+01 1.74 5.486709970e+01 2.624696592e+01 4.698284583e+01 5.473934515e+01 5.463114127e+01 1.222014078e+01 2.668354408e+01 4.926253978e+01 1.315392154e+01 2.614311331e+01 1.76 5.157486345e+01 2.381130309e+01 4.413050137e+01 5.148633777e+01 5.143399375e+01 1.081640498e+01 2.433018061e+01 4.610549780e+01 1.196438297e+01 2.412892730e+01 1.78 4.837451490e+01 2.149760906e+01 4.141268974e+01 4.834452495e+01 4.836208069e+01 9.449569311e+00 2.216208481e+01 4.304756946e+01 1.086037818e+01 2.226857066e+01 1.80 4.526533446e+01 1.931991101e+01 3.880173256e+01 4.530778212e+01 4.540409600e+01 8.139271026e+00 2.016934018e+01 4.009542142e+01 9.833473318e+00 2.054530306e+01 1.82 4.227517143e+01 1.728703488e+01 3.627185328e+01 4.239193362e+01 4.256461254e+01 6.871711927e+00 1.833827070e+01 3.726359717e+01 8.875383581e+00 1.895648096e+01 1.84 3.940664597e+01 1.540278852e+01 3.380365235e+01 3.959542465e+01 3.983777103e+01 5.632986611e+00 1.665983553e+01 3.455828938e+01 7.988619177e+00 1.748957794e+01 1.86 3.665729853e+01 1.367102088e+01 3.138368207e+01 3.691404181e+01 3.721577855e+01 4.412753698e+00 1.512401707e+01 3.198231088e+01 7.166469186e+00 1.613327148e+01 1.88 3.402757346e+01 1.209015059e+01 2.900305484e+01 3.434489660e+01 3.469129299e+01 3.204285283e+00 1.371580512e+01 2.954103094e+01 6.400591663e+00 1.487921412e+01 1.90 3.152901203e+01 1.064557017e+01 2.665658182e+01 3.188851147e+01 3.225948613e+01 2.004139244e+00 1.241807691e+01 2.723594245e+01 5.683581103e+00 1.372213387e+01 1.92 2.917791054e+01 9.319057788e+00 2.434364372e+01 2.954909370e+01 2.992074114e+01 8.117241994e-01 1.121921240e+01 2.505986145e+01 5.001157309e+00 1.265776211e+01 1.94 2.696305821e+01 8.094031636e+00 2.207183715e+01 2.731779561e+01 2.766778696e+01 -3.708690086e-01 1.011741456e+01 2.300041285e+01 4.338158039e+00 1.168056513e+01 1.96 2.487099291e+01 6.955969298e+00 1.987812373e+01 2.518757315e+01 2.549839608e+01 -1.538549927e+00 9.109168263e+00 2.105259103e+01 3.683889852e+00 1.078160272e+01 1.98 2.288907483e+01 5.893087949e+00 1.778867554e+01 2.315075636e+01 2.340831794e+01 -2.682552809e+00 8.192706088e+00 1.921357336e+01 3.025506653e+00 9.947280987e+00 2.00 2.100563534e+01 4.896349221e+00 1.582765369e+01 2.120097088e+01 2.139461508e+01 -3.783737421e+00 7.365798234e+00 1.747585292e+01 2.351761840e+00 9.159690063e+00 2.02 1.921933019e+01 3.965532091e+00 1.403032777e+01 1.934118504e+01 1.946367760e+01 -4.812106422e+00 6.627413451e+00 1.583662981e+01 1.654392463e+00 8.407701303e+00 2.04 1.753014711e+01 3.103006629e+00 1.239868696e+01 1.757339026e+01 1.762012492e+01 -5.757422576e+00 5.977236928e+00 1.429177907e+01 9.284144399e-01 7.682517346e+00 2.06 1.593150136e+01 2.306696535e+00 1.092321628e+01 1.589552259e+01 1.586685814e+01 -6.610458414e+00 5.411847410e+00 1.283430694e+01 1.753591460e-01 6.976606737e+00 2.08 1.441744772e+01 1.573755753e+00 9.591732908e+00 1.430649460e+01 1.420745682e+01 -7.362816916e+00 4.923082490e+00 1.145859670e+01 -5.936770671e-01 6.284579707e+00 2.10 1.298284847e+01 8.997712295e-01 8.392586804e+00 1.280608744e+01 1.264606206e+01 -8.005753267e+00 4.504515770e+00 1.016010388e+01 -1.359729801e+00 5.595306561e+00 2.12 1.162399347e+01 2.790462042e-01 7.318201089e+00 1.140060582e+01 1.119844824e+01 -8.528572171e+00 4.142380693e+00 8.935231303e+00 -2.116456086e+00 4.900334226e+00 2.14 1.033772112e+01 -2.936426375e-01 6.349436957e+00 1.008864268e+01 9.864484339e+00 -8.941146960e+00 3.816874323e+00 7.782898570e+00 -2.858388601e+00 4.193368565e+00 2.16 9.120769082e+00 -8.092045256e-01 5.470045079e+00 8.864761890e+00 8.636199769e+00 -9.258144654e+00 3.506338675e+00 6.701234266e+00 -3.573689274e+00 3.469771570e+00 2.18 7.969623646e+00 -1.263827888e+00 4.668704071e+00 7.723114450e+00 7.505191818e+00 -9.493637278e+00 3.189822773e+00 5.686435344e+00 -4.255459624e+00 2.726409208e+00 2.20 6.880980669e+00 -1.655512498e+00 3.936841962e+00 6.657969450e+00 6.463235494e+00 -9.661725061e+00 2.853891688e+00 4.735052307e+00 -4.902615512e+00 1.962043717e+00 2.22 5.852744448e+00 -1.981632004e+00 3.270525927e+00 5.664554561e+00 5.502956947e+00 -9.779611172e+00 2.487420776e+00 3.844383272e+00 -5.513613481e+00 1.178313145e+00 2.24 4.885596556e+00 -2.239789908e+00 2.669142600e+00 4.740159245e+00 4.618458735e+00 -9.861300060e+00 2.081646598e+00 3.019725498e+00 -6.082920553e+00 3.819752542e-01 2.26 3.988972558e+00 -2.426791485e+00 2.133618747e+00 3.886550462e+00 3.804485910e+00 -9.917452672e+00 1.631882600e+00 2.265599725e+00 -6.602532199e+00 -3.932887159e-01 2.28 3.161139313e+00 -2.545364218e+00 1.664510418e+00 3.098740095e+00 3.053127758e+00 -9.955754568e+00 1.138170308e+00 1.576179105e+00 -7.066247670e+00 -1.136389435e+00 2.30 2.395798015e+00 -2.599220148e+00 1.261036409e+00 2.369936073e+00 2.357203330e+00 -9.981408495e+00 6.103654205e-01 9.490950455e-01 -7.470623341e+00 -1.850175222e+00 2.32 1.690947317e+00 -2.593225261e+00 9.202078546e-01 1.697309437e+00 1.713166843e+00 -9.997624506e+00 5.763526529e-02 3.894711296e-01 -7.820083284e+00 -2.533206448e+00 2.34 1.058053001e+00 -2.533149990e+00 6.363646313e-01 1.090319642e+00 1.128667265e+00 -1.000605017e+01 -5.114255597e-01 -1.074108751e-01 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