# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Smirnova-D-E-Starikov-S-V--Zr-Nb # implementation = 2017--Smirnova-D-E--Zr-Nb--LAMMPS--ipr1 # composition = NbZr # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan 5.224129390e+09 5.224129390e+09 nan nan 0.86 nan nan nan nan 1.748162907e+09 1.748162907e+09 nan nan 0.88 nan nan nan nan 5.849913716e+08 5.849913716e+08 nan nan 0.90 nan nan nan nan 1.957569242e+08 1.957569242e+08 nan nan 0.92 nan nan nan nan 6.550663232e+07 6.550663232e+07 nan nan 0.94 2.160515516e+10 2.160515516e+10 nan nan 2.192067551e+07 2.192067551e+07 nan nan 0.96 8.371841844e+09 8.371841844e+09 nan nan 7.335391271e+06 7.335391271e+06 nan nan 0.98 3.244026002e+09 3.244026002e+09 nan nan 2.454683080e+06 2.454683080e+06 nan nan 1.00 1.257036898e+09 1.257036898e+09 nan nan 8.214399309e+05 8.214399309e+05 nan nan 1.02 4.870930977e+08 4.870930977e+08 nan nan 2.749021746e+05 2.749021746e+05 nan nan 1.04 1.887450086e+08 1.887450086e+08 nan nan 9.201107520e+04 9.201107520e+04 nan nan 1.06 7.313732098e+07 7.313732098e+07 nan nan 3.080813038e+04 3.080813038e+04 nan nan 1.08 2.834022491e+07 2.834022491e+07 1.703508407e+11 1.703508407e+11 1.032620351e+04 1.032620351e+04 7.863358064e+12 7.863358064e+12 1.10 1.098166326e+07 1.098166326e+07 7.855309522e+10 7.855309522e+10 3.470944581e+03 3.470944581e+03 3.921994072e+12 3.921994072e+12 1.12 4.255335521e+06 4.255335521e+06 3.622276159e+10 3.622276159e+10 1.175731260e+03 1.175731260e+03 1.956166945e+12 1.956166945e+12 1.14 1.648933054e+06 1.648933054e+06 1.670323527e+10 1.670323527e+10 4.065379407e+02 4.065379407e+02 9.756745609e+11 9.756745609e+11 1.16 6.389699414e+05 6.389699414e+05 7.702271846e+09 7.702271846e+09 1.480517401e+02 1.480517401e+02 4.866358629e+11 4.866358629e+11 1.18 2.476145919e+05 2.476145919e+05 3.551713290e+09 3.551713290e+09 6.048047304e+01 6.048047304e+01 2.427187274e+11 2.427187274e+11 1.20 9.596575182e+04 9.596575182e+04 1.637782171e+09 1.637782171e+09 3.016071623e+01 3.016071623e+01 1.210605068e+11 1.210605068e+11 1.22 3.720170878e+04 3.720170878e+04 7.552230150e+08 7.552230150e+08 1.909678864e+01 1.909678864e+01 6.038119383e+10 6.038119383e+10 1.24 1.442985848e+04 1.442985848e+04 3.482518768e+08 3.482518768e+08 1.449024651e+01 1.449024651e+01 3.011624970e+10 3.011624970e+10 1.26 5.604780495e+03 5.604780495e+03 1.605878136e+08 1.605878136e+08 1.215301489e+01 1.215301489e+01 1.502104160e+10 1.502104160e+10 1.28 2.184067837e+03 2.184067837e+03 7.405099549e+07 7.405099549e+07 1.060793472e+01 1.060793472e+01 7.492024450e+09 7.492024450e+09 1.30 8.575992081e+02 8.575992081e+02 3.414681210e+07 3.414681210e+07 9.341905677e+00 9.341905677e+00 3.736786800e+09 3.736786800e+09 1.32 3.427043336e+02 3.427043336e+02 1.574594599e+07 1.574594599e+07 8.172841258e+00 8.172841258e+00 1.863792089e+09 1.863792089e+09 1.34 1.423177761e+02 1.423177761e+02 7.260868510e+06 7.260868510e+06 7.096492203e+00 7.096492203e+00 9.296010986e+08 9.296010986e+08 1.36 6.382111023e+01 6.382111023e+01 3.348175950e+06 3.348175950e+06 6.130649231e+00 6.130649231e+00 4.636559338e+08 4.636559338e+08 1.38 3.260590467e+01 3.260590467e+01 1.543939532e+06 1.543939532e+06 5.256603906e+00 5.256603906e+00 2.312570890e+08 2.312570890e+08 1.40 1.974642316e+01 1.974642316e+01 7.119579445e+05 7.119579445e+05 4.427570688e+00 4.427570688e+00 1.153438214e+08 1.153438214e+08 1.42 1.399038220e+01 1.399038220e+01 3.283105644e+05 3.283105644e+05 3.627462428e+00 3.627462428e+00 5.752990809e+07 5.752990809e+07 1.44 1.112363311e+01 1.112363311e+01 1.513999174e+05 1.513999174e+05 2.862204379e+00 2.862204379e+00 2.869413345e+07 2.869413345e+07 1.46 9.421305961e+00 9.421305961e+00 6.982150322e+04 6.982150322e+04 2.162149825e+00 2.162149825e+00 1.431174808e+07 1.431174808e+07 1.48 8.228600866e+00 8.228600866e+00 3.220293553e+04 3.220293553e+04 1.535947207e+00 1.535947207e+00 7.138261872e+06 7.138261872e+06 1.50 7.242799564e+00 7.242799564e+00 1.485552573e+04 1.485552573e+04 9.731088865e-01 9.731088865e-01 3.560349746e+06 3.560349746e+06 1.52 6.331484786e+00 6.331484786e+00 6.855634603e+03 6.855634603e+03 4.635297063e-01 4.635297063e-01 1.775797963e+06 1.775797963e+06 1.54 5.484456220e+00 5.484456220e+00 3.166211525e+03 3.166211525e+03 1.224019299e-02 1.224019299e-02 8.857184883e+05 8.857184883e+05 1.56 4.694342432e+00 4.694342432e+00 1.464496399e+03 1.464496399e+03 -3.865203420e-01 -3.865203420e-01 4.417739739e+05 4.417739739e+05 1.58 3.962396154e+00 3.962396154e+00 6.794226434e+02 6.794226434e+02 -7.338320002e-01 -7.338320002e-01 2.203477324e+05 2.203477324e+05 1.60 3.293079478e+00 3.293079478e+00 3.170701474e+02 3.170701474e+02 -1.032543297e+00 -1.032543297e+00 1.099067305e+05 1.099067305e+05 1.62 2.690780309e+00 2.690780309e+00 1.496591492e+02 1.496591492e+02 -1.292275247e+00 -1.292275247e+00 5.482174420e+04 5.482174420e+04 1.64 2.150524892e+00 2.150524892e+00 7.213674304e+01 7.213674304e+01 -1.527581998e+00 -1.527581998e+00 2.734665033e+04 2.734665033e+04 1.66 1.666471565e+00 1.666471565e+00 3.606244129e+01 3.606244129e+01 -1.749332941e+00 -1.749332941e+00 1.364255144e+04 1.364255144e+04 1.68 1.241662288e+00 1.241662288e+00 1.909309522e+01 1.909309522e+01 -1.971860074e+00 -1.971860074e+00 6.807047121e+03 6.807047121e+03 1.70 8.640266122e-01 8.640266122e-01 1.093193311e+01 1.093193311e+01 -2.204090683e+00 -2.204090683e+00 3.397429936e+03 3.397429936e+03 1.72 5.109608218e-01 5.109608218e-01 6.862746867e+00 6.862746867e+00 -2.432840257e+00 -2.432840257e+00 1.696570759e+03 1.696570759e+03 1.74 1.761799132e-01 1.761799132e-01 4.699071343e+00 4.699071343e+00 -2.642203629e+00 -2.642203629e+00 8.480098845e+02 8.480098845e+02 1.76 -1.339493221e-01 -1.339493221e-01 3.496560558e+00 3.496560558e+00 -2.822508888e+00 -2.822508888e+00 4.245697582e+02 4.245697582e+02 1.78 -4.193235672e-01 -4.193235672e-01 2.744583866e+00 2.744583866e+00 -2.974621121e+00 -2.974621121e+00 2.131835517e+02 2.131835517e+02 1.80 -6.791790367e-01 -6.791790367e-01 2.208153022e+00 2.208153022e+00 -3.104787646e+00 -3.104787646e+00 1.075718207e+02 1.075718207e+02 1.82 -9.102089949e-01 -9.102089949e-01 1.775372950e+00 1.775372950e+00 -3.222159258e+00 -3.222159258e+00 5.471931301e+01 5.471931301e+01 1.84 -1.119022996e+00 -1.119022996e+00 1.391868874e+00 1.391868874e+00 -3.320871415e+00 -3.320871415e+00 2.818100224e+01 2.818100224e+01 1.86 -1.319837229e+00 -1.319837229e+00 1.043352955e+00 1.043352955e+00 -3.401580860e+00 -3.401580860e+00 1.476492119e+01 1.476492119e+01 1.88 -1.525365090e+00 -1.525365090e+00 7.150664250e-01 7.150664250e-01 -3.469558971e+00 -3.469558971e+00 7.902321450e+00 7.902321450e+00 1.90 -1.732242753e+00 -1.732242753e+00 4.007993028e-01 4.007993028e-01 -3.529114558e+00 -3.529114558e+00 4.321630645e+00 4.321630645e+00 1.92 -1.944677058e+00 -1.944677058e+00 1.024857163e-01 1.024857163e-01 -3.578642420e+00 -3.578642420e+00 2.393636369e+00 2.393636369e+00 1.94 -2.160084043e+00 -2.160084043e+00 -1.693712169e-01 -1.693712169e-01 -3.612053269e+00 -3.612053269e+00 1.290763528e+00 1.290763528e+00 1.96 -2.372422732e+00 -2.372422732e+00 -4.064297451e-01 -4.064297451e-01 -3.626071749e+00 -3.626071749e+00 6.397431156e-01 6.397431156e-01 1.98 -2.567971658e+00 -2.567971658e+00 -6.058312438e-01 -6.058312438e-01 -3.620875160e+00 -3.620875160e+00 2.131899275e-01 2.131899275e-01 2.00 -2.729402400e+00 -2.729402400e+00 -7.655691347e-01 -7.655691347e-01 -3.596916994e+00 -3.596916994e+00 -9.253875813e-02 -9.253875813e-02 2.02 -2.891211317e+00 -2.891211317e+00 -9.415701479e-01 -9.415701479e-01 -3.583290671e+00 -3.583290671e+00 -3.713590855e-01 -3.713590855e-01 2.04 -3.014456005e+00 -3.014456005e+00 -1.082650365e+00 -1.082650365e+00 -3.555047606e+00 -3.555047606e+00 -5.890990775e-01 -5.890990775e-01 2.06 -3.135562765e+00 -3.135562765e+00 -1.235166929e+00 -1.235166929e+00 -3.535103616e+00 -3.535103616e+00 -7.957858524e-01 -7.957858524e-01 2.08 -3.259637260e+00 -3.259637260e+00 -1.404447280e+00 -1.404447280e+00 -3.525587949e+00 -3.525587949e+00 -9.994377993e-01 -9.994377993e-01 2.10 -3.377902333e+00 -3.377902333e+00 -1.578781495e+00 -1.578781495e+00 -3.520062448e+00 -3.520062448e+00 -1.199592622e+00 -1.199592622e+00 2.12 -3.491095033e+00 -3.491095033e+00 -1.753274452e+00 -1.753274452e+00 -3.515734862e+00 -3.515734862e+00 -1.396633974e+00 -1.396633974e+00 2.14 -3.600619971e+00 -3.600619971e+00 -1.927270672e+00 -1.927270672e+00 -3.513337150e+00 -3.513337150e+00 -1.588417607e+00 -1.588417607e+00 2.16 -3.706811275e+00 -3.706811275e+00 -2.103009179e+00 -2.103009179e+00 -3.515514481e+00 -3.515514481e+00 -1.770677314e+00 -1.770677314e+00 2.18 -3.810214100e+00 -3.810214100e+00 -2.283722569e+00 -2.283722569e+00 -3.563023041e+00 -3.563023041e+00 -1.940717865e+00 -1.940717865e+00 2.20 -3.911500238e+00 -3.911500238e+00 -2.473980187e+00 -2.473980187e+00 -3.623241980e+00 -3.623241980e+00 -2.097878143e+00 -2.097878143e+00 2.22 -4.007948984e+00 -4.007948984e+00 -2.672491234e+00 -2.672491234e+00 -3.708904998e+00 -3.708904998e+00 -2.244177863e+00 -2.244177863e+00 2.24 -4.098608583e+00 -4.098608583e+00 -2.877718053e+00 -2.877718053e+00 -3.918694520e+00 -3.918694520e+00 -2.385000875e+00 -2.385000875e+00 2.26 -4.184787933e+00 -4.184787933e+00 -3.087434685e+00 -3.087434685e+00 -4.111552836e+00 -4.111552836e+00 -2.527764476e+00 -2.527764476e+00 2.28 -4.269796412e+00 -4.269796412e+00 -3.299202329e+00 -3.299202329e+00 -4.290465047e+00 -4.290465047e+00 -2.677016598e+00 -2.677016598e+00 2.30 -4.386452197e+00 -4.386452197e+00 -3.507118027e+00 -3.507118027e+00 -4.458109498e+00 -4.458109498e+00 -2.830751086e+00 -2.830751086e+00 2.32 -4.491495425e+00 -4.491495425e+00 -3.703151250e+00 -3.703151250e+00 -4.612258528e+00 -4.612258528e+00 -2.991497274e+00 -2.991497274e+00 2.34 -4.587219055e+00 -4.587219055e+00 -3.881574931e+00 -3.881574931e+00 -4.747796780e+00 -4.747796780e+00 -3.158592931e+00 -3.158592931e+00 2.36 -4.675006385e+00 -4.675006385e+00 -4.039842889e+00 -4.039842889e+00 -4.860452568e+00 -4.860452568e+00 -3.333983932e+00 -3.333983932e+00 2.38 -4.755990784e+00 -4.755990784e+00 -4.179016648e+00 -4.179016648e+00 -4.950070116e+00 -4.950070116e+00 -3.518399413e+00 -3.518399413e+00 2.40 -4.831160947e+00 -4.831160947e+00 -4.304967869e+00 -4.304967869e+00 -5.022273372e+00 -5.022273372e+00 -3.706663981e+00 -3.706663981e+00 2.42 -4.901625859e+00 -4.901625859e+00 -4.421685781e+00 -4.421685781e+00 -5.084902438e+00 -5.084902438e+00 -3.895636317e+00 -3.895636317e+00 2.44 -4.968593440e+00 -4.968593440e+00 -4.531369282e+00 -4.531369282e+00 -5.141821855e+00 -5.141821855e+00 -4.083233546e+00 -4.083233546e+00 2.46 -5.032946556e+00 -5.032946556e+00 -4.639290754e+00 -4.639290754e+00 -5.186820035e+00 -5.186820035e+00 -4.267140899e+00 -4.267140899e+00 2.48 -5.121434063e+00 -5.121434063e+00 -4.746022311e+00 -4.746022311e+00 -5.198225516e+00 -5.198225516e+00 -4.444585957e+00 -4.444585957e+00 2.50 -5.244559324e+00 -5.244559324e+00 -4.845674998e+00 -4.845674998e+00 -5.142838946e+00 -5.142838946e+00 -4.611855152e+00 -4.611855152e+00 2.52 -5.361985185e+00 -5.361985185e+00 -5.007889251e+00 -5.007889251e+00 -4.991394664e+00 -4.991394664e+00 -4.763613067e+00 -4.763613067e+00 2.54 -5.475422363e+00 -5.475422363e+00 -5.178749960e+00 -5.178749960e+00 -4.729946015e+00 -4.729946015e+00 -4.896147485e+00 -4.896147485e+00 2.56 -5.582144435e+00 -5.582144435e+00 -5.337572001e+00 -5.337572001e+00 -4.369655964e+00 -4.369655964e+00 -5.009055202e+00 -5.009055202e+00 2.58 -5.682388671e+00 -5.682388671e+00 -5.483331253e+00 -5.483331253e+00 -3.948613342e+00 -3.948613342e+00 -5.102518827e+00 -5.102518827e+00 2.60 -5.776566040e+00 -5.776566040e+00 -5.610119708e+00 -5.610119708e+00 -3.524896377e+00 -3.524896377e+00 -5.177850590e+00 -5.177850590e+00 2.62 -5.864559723e+00 -5.864559723e+00 -5.716175840e+00 -5.716175840e+00 -3.146758305e+00 -3.146758305e+00 -5.238224991e+00 -5.238224991e+00 2.64 -5.945663638e+00 -5.945663638e+00 -5.803740393e+00 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