# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Oh-S-H-Seol-D-Lee-B-J--Co-Ti # implementation = 2020--Oh-S-H--Co-Ti--LAMMPS--ipr1 # composition = Co3Ti # 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 2.302360227e+02 nan nan 0.90 2.154686031e+02 nan nan 0.92 2.015548460e+02 nan nan 0.94 1.884482687e+02 nan nan 0.96 1.761048183e+02 2.339556039e+02 nan 0.98 1.644827487e+02 2.200713598e+02 2.274369974e+02 1.00 1.535425037e+02 2.069273366e+02 2.145294450e+02 1.02 1.432466056e+02 1.944864945e+02 2.022805764e+02 1.04 1.335595497e+02 1.827135665e+02 1.906587063e+02 1.06 1.244477037e+02 1.715749757e+02 1.796336191e+02 1.08 1.158792122e+02 1.610387582e+02 1.691765018e+02 1.10 1.078239057e+02 1.510744873e+02 1.592598806e+02 1.12 1.002532149e+02 1.416532032e+02 1.498575599e+02 1.14 9.314008805e+01 1.327473442e+02 1.409445647e+02 1.16 8.645891342e+01 1.243306818e+02 1.324970848e+02 1.18 8.018544524e+01 1.163782590e+02 1.244924220e+02 1.20 7.429673334e+01 1.088663303e+02 1.169089395e+02 1.22 6.877105634e+01 1.017723057e+02 1.097260134e+02 1.24 6.358785820e+01 9.507469606e+01 1.029239869e+02 1.26 5.872768794e+01 8.875306202e+01 9.648412581e+01 1.28 5.417214241e+01 8.278796431e+01 9.038857685e+01 1.30 4.990381185e+01 7.716091682e+01 8.462032713e+01 1.32 4.590622836e+01 7.185434172e+01 7.916316582e+01 1.34 4.216381677e+01 6.685152657e+01 7.400164751e+01 1.36 3.866184813e+01 6.213658344e+01 6.912105715e+01 1.38 3.538639550e+01 5.769440983e+01 6.450737653e+01 1.40 3.232429200e+01 5.351065143e+01 6.014725238e+01 1.42 2.946309097e+01 4.957166658e+01 5.602796581e+01 1.44 2.679102814e+01 4.586449234e+01 5.213740314e+01 1.46 2.429698575e+01 4.237681216e+01 4.846402813e+01 1.48 2.197045852e+01 3.909692500e+01 4.499685531e+01 1.50 1.980152130e+01 3.601371584e+01 4.172542462e+01 1.52 1.778079839e+01 3.311662766e+01 3.863977719e+01 1.54 1.589943446e+01 3.039563463e+01 3.573043213e+01 1.56 1.414906692e+01 2.784121656e+01 3.298836450e+01 1.58 1.252179977e+01 2.544433452e+01 3.040498414e+01 1.60 1.101017868e+01 2.319640765e+01 2.797211550e+01 1.62 9.607167492e+00 2.108929096e+01 2.568197847e+01 1.64 8.306125821e+00 1.911525427e+01 2.352716993e+01 1.66 7.100787882e+00 1.726696205e+01 2.150064627e+01 1.68 5.985242369e+00 1.553745420e+01 1.959570657e+01 1.70 4.953913405e+00 1.392012784e+01 1.780597670e+01 1.72 4.001542463e+00 1.240871977e+01 1.612539395e+01 1.74 3.123171233e+00 1.099728994e+01 1.454819258e+01 1.76 2.314125383e+00 9.680205590e+00 1.306888982e+01 1.78 1.569999158e+00 8.452126151e+00 1.168227262e+01 1.80 8.866407878e-01 7.307988880e+00 1.038338500e+01 1.82 2.601386615e-01 6.242995166e+00 9.167515910e+00 1.84 -3.131917799e-01 5.252597479e+00 8.030187752e+00 1.86 -8.368204613e-01 4.332486952e+00 6.967145309e+00 1.88 -1.314014439e+00 3.478581529e+00 5.974345252e+00 1.90 -1.747849046e+00 2.687014701e+00 5.047946105e+00 1.92 -2.141218449e+00 1.954124772e+00 4.184298677e+00 1.94 -2.496845652e+00 1.276444627e+00 3.379936924e+00 1.96 -2.817291964e+00 6.506920076e-01 2.631569234e+00 1.98 -3.104965972e+00 7.376023374e-02 1.936070107e+00 2.00 -3.362132035e+00 -4.572906136e-01 1.290472227e+00 2.02 -3.590918319e+00 -9.452420877e-01 6.919588916e-01 2.04 -3.793324417e+00 -1.392725376e+00 1.378567959e-01 2.06 -3.971228556e+00 -1.802228906e+00 -3.743708613e-01 2.08 -4.126394413e+00 -2.176105586e+00 -8.471309435e-01 2.10 -4.260477574e+00 -2.516579695e+00 -1.282706640e+00 2.12 -4.375031642e+00 -2.825753434e+00 -1.683263442e+00 2.14 -4.471514022e+00 -3.105613170e+00 -2.050854842e+00 2.16 -4.551291382e+00 -3.358035364e+00 -2.387427768e+00 2.18 -4.615644835e+00 -3.584792214e+00 -2.694827768e+00 2.20 -4.665774829e+00 -3.787557027e+00 -2.974803944e+00 2.22 -4.702805773e+00 -3.967909316e+00 -3.229013668e+00 2.24 -4.727790420e+00 -4.127339664e+00 -3.459027071e+00 2.26 -4.741714001e+00 -4.267254331e+00 -3.666331325e+00 2.28 -4.745498140e+00 -4.388979647e+00 -3.852334726e+00 2.30 -4.740004552e+00 -4.493766183e+00 -4.018370579e+00 2.32 -4.726038539e+00 -4.582792713e+00 -4.165700907e+00 2.34 -4.704352296e+00 -4.657169987e+00 -4.295519986e+00 2.36 -4.675648032e+00 -4.717944309e+00 -4.408957714e+00 2.38 -4.640580919e+00 -4.766100943e+00 -4.507082813e+00 2.40 -4.599761880e+00 -4.802567346e+00 -4.590905889e+00 2.42 -4.553760222e+00 -4.828216238e+00 -4.661382348e+00 2.44 -4.503106120e+00 -4.843868522e+00 -4.719415162e+00 2.46 -4.448292967e+00 -4.850296056e+00 -4.765857522e+00 2.48 -4.389779589e+00 -4.848224285e+00 -4.801515347e+00 2.50 -4.327992335e+00 -4.838334739e+00 -4.827149685e+00 2.52 -4.263327055e+00 -4.821267408e+00 -4.843478994e+00 2.54 -4.196150963e+00 -4.797622995e+00 -4.851181321e+00 2.56 -4.126804395e+00 -4.767965052e+00 -4.850896366e+00 2.58 -4.055602464e+00 -4.732822017e+00 -4.843227453e+00 2.60 -3.982836633e+00 -4.692689130e+00 -4.828743411e+00 2.62 -3.908776179e+00 -4.648030270e+00 -4.807980354e+00 2.64 -3.833669596e+00 -4.599279684e+00 -4.781443384e+00 2.66 -3.757745897e+00 -4.546843635e+00 -4.749608204e+00 2.68 -3.681215854e+00 -4.491101960e+00 -4.712922662e+00 2.70 -3.604273164e+00 -4.432409552e+00 -4.671808210e+00 2.72 -3.527095542e+00 -4.371097760e+00 -4.626661299e+00 2.74 -3.449845760e+00 -4.307475722e+00 -4.577854702e+00 2.76 -3.372672613e+00 -4.241831627e+00 -4.525738778e+00 2.78 -3.295711845e+00 -4.174433906e+00 -4.470642661e+00 2.80 -3.219087003e+00 -4.105532367e+00 -4.412875408e+00 2.82 -3.142910254e+00 -4.035359271e+00 -4.352727075e+00 2.84 -3.067283145e+00 -3.964130342e+00 -4.290469751e+00 2.86 -2.992297326e+00 -3.892045737e+00 -4.226358530e+00 2.88 -2.918035221e+00 -3.819290951e+00 -4.160632443e+00 2.90 -2.844570666e+00 -3.746037689e+00 -4.093515343e+00 2.92 -2.771969507e+00 -3.672444692e+00 -4.025216735e+00 2.94 -2.700290157e+00 -3.598658474e+00 -3.955932581e+00 2.96 -2.629584126e+00 -3.524814035e+00 -3.885846048e+00 2.98 -2.559896515e+00 -3.451035679e+00 -3.815128227e+00 3.00 -2.491266479e+00 -3.377437551e+00 -3.743938817e+00 3.02 -2.423727668e+00 -3.304124293e+00 -3.672426764e+00 3.04 -2.357308628e+00 -3.231191628e+00 -3.600730876e+00 3.06 -2.292033191e+00 -3.158726915e+00 -3.528980400e+00 3.08 -2.227920833e+00 -3.086809673e+00 -3.457295577e+00 3.10 -2.164987009e+00 -3.015512073e+00 -3.385788157e+00 3.12 -2.103243470e+00 -2.944899410e+00 -3.314561892e+00 3.14 -2.042698559e+00 -2.875030543e+00 -3.243713006e+00 3.16 -1.983357486e+00 -2.805958310e+00 -3.173330633e+00 3.18 -1.925222591e+00 -2.737729921e+00 -3.103497231e+00 3.20 -1.868293578e+00 -2.670387335e+00 -3.034288983e+00 3.22 -1.812567752e+00 -2.603967604e+00 -2.965776162e+00 3.24 -1.758040220e+00 -2.538503206e+00 -2.898023483e+00 3.26 -1.704704095e+00 -2.474022360e+00 -2.831090435e+00 3.28 -1.652550679e+00 -2.410549314e+00 -2.765031589e+00 3.30 -1.601569634e+00 -2.348104626e+00 -2.699896892e+00 3.32 -1.551749140e+00 -2.286705425e+00 -2.635731942e+00 3.34 -1.503076049e+00 -2.226365654e+00 -2.572714823e+00 3.36 -1.455536023e+00 -2.167096304e+00 -2.513520194e+00 3.38 -1.409113659e+00 -2.108905631e+00 -2.463480329e+00 3.40 -1.363792614e+00 -2.051799361e+00 -2.410548936e+00 3.42 -1.319555716e+00 -1.995780883e+00 -2.351310374e+00 3.44 -1.276385066e+00 -1.940851429e+00 -2.293246923e+00 3.46 -1.234262135e+00 -1.887010245e+00 -2.236379979e+00 3.48 -1.193167856e+00 -1.834254753e+00 -2.180728188e+00 3.50 -1.153082703e+00 -1.782580697e+00 -2.126307588e+00 3.52 -1.113986770e+00 -1.731982288e+00 -2.073131727e+00 3.54 -1.075859841e+00 -1.682452335e+00 -2.021211782e+00 3.56 -1.038681457e+00 -1.633982366e+00 -1.970556654e+00 3.58 -1.002430973e+00 -1.586562751e+00 -1.921173058e+00 3.60 -9.670876191e-01 -1.540182803e+00 -1.873065598e+00 3.62 -9.326305481e-01 -1.494830887e+00 -1.826236833e+00 3.64 -8.990388844e-01 -1.450494510e+00 -1.780687327e+00 3.66 -8.662917676e-01 -1.407160413e+00 -1.736415695e+00 3.68 -8.343683928e-01 -1.364814654e+00 -1.693418633e+00 3.70 -8.032480474e-01 -1.323442687e+00 -1.651690945e+00 3.72 -7.729101454e-01 -1.283029432e+00 -1.611225551e+00 3.74 -7.433342586e-01 -1.243559345e+00 -1.572013499e+00 3.76 -7.145001450e-01 -1.205016480e+00 -1.534043962e+00 3.78 -6.863877756e-01 -1.167384551e+00 -1.497304232e+00 3.80 -6.589773583e-01 -1.130646981e+00 -1.461779711e+00 3.82 -6.322493604e-01 -1.094786960e+00 -1.427453900e+00 3.84 -6.061842763e-01 -1.059787487e+00 -1.394308383e+00 3.86 -5.790656402e-01 -1.025631417e+00 -1.362322817e+00 3.88 -5.527538998e-01 -9.923014999e-01 -1.331474926e+00 3.90 -7.786697758e-01 -9.597804223e-01 -1.301740496e+00 3.92 -9.121357855e-01 -9.280508382e-01 -1.273093382e+00 3.94 -8.931090931e-01 -8.970954042e-01 -1.245505525e+00 3.96 -8.744262544e-01 -8.668968089e-01 -1.218946980e+00 3.98 -8.560890602e-01 -8.374378012e-01 -1.193385955e+00 4.00 -8.380986343e-01 -8.087012159e-01 -1.168788868e+00 4.02 -8.204552567e-01 -7.806699977e-01 -1.145120422e+00 4.04 -8.031582688e-01 -7.533272228e-01 -1.122343684e+00 4.06 -7.862060513e-01 -7.266561199e-01 -1.100420197e+00 4.08 -7.695960599e-01 -7.006603507e-01 -1.079310091e+00 4.10 -7.533249035e-01 -6.770209904e-01 -1.058972225e+00 4.12 -7.373884501e-01 -6.624582817e-01 -1.039364332e+00 4.14 -7.217819474e-01 -6.538020443e-01 -1.020443201e+00 4.16 -7.065001462e-01 -6.296356177e-01 -1.002164865e+00 4.18 -6.915374190e-01 -6.073136165e-01 -9.844848262e-01 4.20 -6.768878664e-01 -5.854884135e-01 -9.673583181e-01 4.22 -6.622675017e-01 -5.641483555e-01 -9.507406001e-01 4.24 -6.413247073e-01 -5.432819805e-01 -9.345873052e-01 4.26 -5.844534958e-01 -5.228780290e-01 -9.188548348e-01 4.28 -3.996381502e-01 -5.029254532e-01 -9.035008045e-01 4.30 -2.468272398e-01 -4.834134265e-01 -8.884845324e-01 4.32 -2.407727096e-01 -4.643313531e-01 -8.737675573e-01 4.34 -2.348614861e-01 -4.456688758e-01 -8.593141658e-01 4.36 -2.290904818e-01 -4.274158848e-01 -8.450919015e-01 4.38 -2.234566579e-01 -4.095625253e-01 -8.310720229e-01 4.40 -2.179570249e-01 -3.920992053e-01 -8.172298781e-01 4.42 -2.125886426e-01 -3.750166027e-01 -8.035451635e-01 4.44 -2.073486202e-01 -3.583056727e-01 -7.900020433e-01 4.46 -2.022341166e-01 -3.419576539e-01 -7.765891133e-01 4.48 -1.972423405e-01 -3.259640757e-01 -7.632992059e-01 4.50 -1.923705498e-01 -3.103167636e-01 -7.501290462e-01 4.52 -1.876160522e-01 -2.950078460e-01 -7.370787810e-01 4.54 -1.829762043e-01 -2.800297591e-01 -7.241514098e-01 4.56 -1.784484119e-01 -2.653752529e-01 -7.113521573e-01 4.58 -1.740301296e-01 -2.510373956e-01 -6.986878250e-01 4.60 -1.697188603e-01 -2.370095787e-01 -6.861661605e-01 4.62 -1.655121550e-01 -2.232855206e-01 -6.737952780e-01 4.64 -1.614076125e-01 -2.098592707e-01 -6.615831546e-01 4.66 -1.574028785e-01 -1.967252123e-01 -6.495372219e-01 4.68 -1.534956459e-01 -1.838780649e-01 -6.376640585e-01 4.70 -1.496836535e-01 -1.713128862e-01 -6.259691854e-01 4.72 -1.456367495e-01 -1.589358059e-01 -6.143384889e-01 4.74 -1.372238974e-01 -1.458081107e-01 -6.005117554e-01 4.76 -1.137969921e-01 -1.280843005e-01 -5.649319438e-01 4.78 -6.186064869e-02 -8.619387577e-02 -4.015381132e-01 4.80 -4.284306509e-23 -2.430836010e-22 -2.003370342e-22 4.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.92 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