# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Chiesa-S-Derlet-P-M-Dudarev-S-L-Swygenhoven-H-V--Fe-33 # implementation = 2011--Chiesa-S--Fe-33--LAMMPS--ipr1 # composition = Fe # 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 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 1.041099110e+03 nan 0.60 nan nan nan nan nan nan nan nan 9.328441670e+02 nan 0.62 nan nan nan nan nan nan nan nan 8.379353457e+02 nan 0.64 nan nan nan nan nan 6.460421801e+02 nan nan 7.546163506e+02 nan 0.66 nan nan nan nan nan 5.825547769e+02 nan nan 6.812910976e+02 nan 0.68 nan nan nan nan nan 5.263195680e+02 nan nan 6.164725650e+02 nan 0.70 nan nan nan nan nan 4.763294352e+02 nan nan 5.589033462e+02 nan 0.72 nan 7.031330024e+02 nan 1.026898242e+03 1.027037934e+03 4.319446780e+02 7.143805113e+02 nan 5.075864495e+02 7.033156145e+02 0.74 nan 6.416213550e+02 nan 9.394926181e+02 9.395377431e+02 3.925875161e+02 6.517329217e+02 nan 4.616685838e+02 6.418890470e+02 0.76 nan 5.864013777e+02 nan 8.612000170e+02 8.611173961e+02 3.574408132e+02 5.956902519e+02 nan 4.203931602e+02 5.867889290e+02 0.78 nan 5.366664896e+02 nan 7.908660201e+02 7.907156364e+02 3.256297903e+02 5.453846865e+02 nan 3.831992642e+02 5.371979832e+02 0.80 nan 4.918125420e+02 nan 7.274029306e+02 7.272751094e+02 2.965759797e+02 5.000910764e+02 6.814272060e+02 3.497199529e+02 4.923607696e+02 0.82 6.698871195e+02 4.512788269e+02 6.091725392e+02 6.699402083e+02 6.699084960e+02 2.700304686e+02 4.591178402e+02 6.270468460e+02 3.196049451e+02 4.516358092e+02 0.84 6.175964381e+02 4.145327032e+02 5.610776205e+02 6.178039855e+02 6.178898175e+02 2.458717397e+02 4.218316500e+02 5.777832708e+02 2.924336182e+02 4.146652115e+02 0.86 5.701401593e+02 3.811336224e+02 5.174640197e+02 5.704081611e+02 5.705622883e+02 2.239667730e+02 3.878090934e+02 5.331429816e+02 2.677968966e+02 3.812543119e+02 0.88 5.270307486e+02 3.507401799e+02 4.778632496e+02 5.272251369e+02 5.273641679e+02 2.041329094e+02 3.568274429e+02 4.926146558e+02 2.453780624e+02 3.510921914e+02 0.90 4.878156447e+02 3.230573981e+02 4.417904642e+02 4.878223877e+02 4.878850196e+02 1.861369833e+02 3.286924457e+02 4.556913835e+02 2.249326078e+02 3.237011576e+02 0.92 4.520270845e+02 2.977976119e+02 4.088648259e+02 4.518388007e+02 4.518119115e+02 1.697447373e+02 3.031288652e+02 4.219119776e+02 2.062419947e+02 2.986219924e+02 0.94 4.191924868e+02 2.746892033e+02 3.787833557e+02 4.189264327e+02 4.188347680e+02 1.547787044e+02 2.798122005e+02 3.908935467e+02 1.891032819e+02 2.755664256e+02 0.96 3.889348181e+02 2.535035944e+02 3.512089825e+02 3.887421681e+02 3.886246862e+02 1.411148503e+02 2.584393723e+02 3.623477796e+02 1.733352286e+02 2.543857265e+02 0.98 3.610202781e+02 2.340395925e+02 3.257714115e+02 3.609791887e+02 3.608723246e+02 1.286381297e+02 2.387725024e+02 3.360610349e+02 1.587834105e+02 2.349533432e+02 1.00 3.352947135e+02 2.161068402e+02 3.021813858e+02 3.353865915e+02 3.353192227e+02 1.172295531e+02 2.206538856e+02 3.118572074e+02 1.453234041e+02 2.171084425e+02 1.02 3.116008988e+02 1.995540985e+02 2.803023127e+02 3.117628758e+02 3.117571133e+02 1.067926336e+02 2.039747398e+02 2.895722620e+02 1.328590639e+02 2.006692217e+02 1.04 2.897722699e+02 1.842875255e+02 2.600958017e+02 2.899396356e+02 2.900045193e+02 9.726534948e+01 1.886241464e+02 2.690462427e+02 1.213125220e+02 1.854686268e+02 1.06 2.696433325e+02 1.702282056e+02 2.415192431e+02 2.697638767e+02 2.698850502e+02 8.860571738e+01 1.744611107e+02 2.501148742e+02 1.106197244e+02 1.713639759e+02 1.08 2.510494633e+02 1.572664065e+02 2.244696043e+02 2.510914002e+02 2.512299637e+02 8.076549836e+01 1.613354151e+02 2.326102966e+02 1.007297131e+02 1.582358411e+02 1.10 2.338243068e+02 1.452690764e+02 2.087925966e+02 2.337886770e+02 2.338979945e+02 7.367861881e+01 1.491144437e+02 2.163802348e+02 9.160105304e+01 1.459833451e+02 1.12 2.178167754e+02 1.341225647e+02 1.943134060e+02 2.177377411e+02 2.177860637e+02 6.726083730e+01 1.376931332e+02 2.013098065e+02 8.319227472e+01 1.345240071e+02 1.14 2.029139006e+02 1.237529179e+02 1.808694299e+02 2.028361710e+02 2.028166890e+02 6.142002031e+01 1.269850491e+02 1.873230754e+02 7.545859111e+01 1.237967584e+02 1.16 1.890482654e+02 1.141079832e+02 1.683318489e+02 1.889973345e+02 1.889218715e+02 5.606763149e+01 1.169214007e+02 1.743612783e+02 6.835584333e+01 1.137584399e+02 1.18 1.761774383e+02 1.051270927e+02 1.566101213e+02 1.761469030e+02 1.760341294e+02 5.112805309e+01 1.074532304e+02 1.623548980e+02 6.184345202e+01 1.043768106e+02 1.20 1.642510696e+02 9.673038169e+01 1.456439855e+02 1.642149555e+02 1.640836400e+02 4.654555879e+01 9.855507552e+01 1.512077808e+02 5.588014338e+01 9.562544027e+01 1.22 1.531851144e+02 8.883219481e+01 1.353931374e+02 1.531214475e+02 1.529894862e+02 4.228998714e+01 9.021751639e+01 1.408010883e+02 5.041644898e+01 8.748154129e+01 1.24 1.428639616e+02 8.136208842e+01 1.258226610e+02 1.427716151e+02 1.426566103e+02 3.835077164e+01 8.243324845e+01 1.310177201e+02 4.539565237e+01 7.992754934e+01 1.26 1.331646971e+02 7.427902017e+01 1.168853462e+02 1.330641700e+02 1.329820390e+02 3.472275314e+01 7.518587872e+01 1.217676384e+02 4.076277531e+01 7.294913885e+01 1.28 1.239851905e+02 6.757063550e+01 1.085105201e+02 1.239088788e+02 1.238720721e+02 3.139033374e+01 6.844704055e+01 1.129994104e+02 3.647591171e+01 6.652574279e+01 1.30 1.152647320e+02 6.124220296e+01 1.006104786e+02 1.152419128e+02 1.152574794e+02 2.832308403e+01 6.218120043e+01 1.046930264e+02 3.250868881e+01 6.062272240e+01 1.32 1.069810085e+02 5.530331383e+01 9.310439926e+01 1.070269918e+02 1.070958744e+02 2.548300851e+01 5.635270233e+01 9.684197505e+01 2.884446410e+01 5.519073053e+01 1.34 9.913408748e+01 4.975733009e+01 8.593843722e+01 9.924590428e+01 9.936302491e+01 2.283429563e+01 5.093197819e+01 8.943896215e+01 2.546658689e+01 5.017271364e+01 1.36 9.172591345e+01 4.459702121e+01 7.909209941e+01 9.188602266e+01 9.204041289e+01 2.035061053e+01 4.589740535e+01 8.246973634e+01 2.235237549e+01 4.551472651e+01 1.38 8.474925447e+01 3.980462796e+01 7.256902913e+01 8.493314315e+01 8.510851861e+01 1.801543115e+01 4.123297631e+01 7.591470525e+01 1.947445966e+01 4.117496613e+01 1.40 7.818952575e+01 3.535412575e+01 6.637979583e+01 7.837121669e+01 7.854669530e+01 1.581848181e+01 3.692388210e+01 6.975125885e+01 1.680543417e+01 3.712833898e+01 1.42 7.202691964e+01 3.121391702e+01 6.052960215e+01 7.218258197e+01 7.233524722e+01 1.375131579e+01 3.295185034e+01 6.395462745e+01 1.432254340e+01 3.336115628e+01 1.44 6.623673111e+01 2.735053206e+01 5.501321334e+01 6.634744053e+01 6.645722221e+01 1.180436245e+01 2.929381904e+01 5.849738271e+01 1.200882040e+01 2.986104143e+01 1.46 6.078745696e+01 2.373377889e+01 4.981884640e+01 6.084226541e+01 6.089694964e+01 9.967924844e+00 2.592312811e+01 5.335073488e+01 9.851905954e+00 2.660851052e+01 1.48 5.564212164e+01 2.034155336e+01 4.493379459e+01 5.564015907e+01 5.563821090e+01 8.234380865e+00 2.281132701e+01 4.848784042e+01 7.841684523e+00 2.357476178e+01 1.50 5.076502371e+01 1.716205266e+01 4.034727969e+01 5.071471329e+01 5.066440781e+01 6.599191240e+00 1.992989968e+01 4.388746543e+01 5.968577683e+00 2.072805825e+01 1.52 4.613062741e+01 1.419214770e+01 3.605129410e+01 4.604578013e+01 4.596093328e+01 5.060469747e+00 1.725103708e+01 3.953646505e+01 4.223654863e+00 1.804325941e+01 1.54 4.172757491e+01 1.143344991e+01 3.203905759e+01 4.162264020e+01 4.151770566e+01 3.617335674e+00 1.474876330e+01 3.542834870e+01 2.599355670e+00 1.550730648e+01 1.56 3.755542384e+01 8.887661720e+00 2.830306310e+01 3.744218614e+01 3.732894851e+01 2.268226164e+00 1.240077985e+01 3.155962275e+01 1.089986480e+00 1.311755663e+01 1.58 3.361844861e+01 6.553078249e+00 2.483458216e+01 3.350501609e+01 3.339158358e+01 1.010701024e+00 1.018992134e+01 2.792618328e+01 -3.086478510e-01 1.087647750e+01 1.60 2.991841481e+01 4.423577443e+00 2.162345951e+01 2.981036147e+01 2.970230812e+01 -1.580308105e-01 8.104999757e+00 2.452052189e+01 -1.600087006e+00 8.785249903e+00 1.62 2.645000961e+01 2.489218956e+00 1.865742299e+01 2.635230866e+01 2.625460770e+01 -1.240915719e+00 6.140808576e+00 2.133125799e+01 -2.788109255e+00 6.839799188e+00 1.64 2.320142304e+01 7.378027527e-01 1.592171708e+01 2.311971281e+01 2.303800258e+01 -2.241219681e+00 4.296336994e+00 1.834540328e+01 -3.877387343e+00 5.031354831e+00 1.66 2.015710685e+01 -8.437693570e-01 1.339860869e+01 2.009782496e+01 2.003854306e+01 -3.163267978e+00 2.572015447e+00 1.555121238e+01 -4.873596702e+00 3.348564400e+00 1.68 1.730170887e+01 -2.268593180e+00 1.106726661e+01 1.727095290e+01 1.724019693e+01 -4.013241399e+00 9.677189444e-01 1.294004715e+01 -5.783174710e+00 1.780279307e+00 1.70 1.462362481e+01 -3.549274143e+00 8.905409050e+00 1.462530696e+01 1.462698910e+01 -4.799085070e+00 -5.186164453e-01 1.050687707e+01 -6.612948687e+00 3.178654235e-01 1.72 1.211597512e+01 -4.698425881e+00 6.891433260e+00 1.215029524e+01 1.218461536e+01 -5.529703453e+00 -1.891624357e+00 8.249210855e+00 -7.369800176e+00 -1.044394409e+00 1.74 9.776049563e+00 -5.729073401e+00 5.006273500e+00 9.838816435e+00 9.901583308e+00 -6.213849255e+00 -3.157791710e+00 6.165150250e+00 -8.060335025e+00 -2.309807787e+00 1.76 7.603879614e+00 -6.654627813e+00 3.235668409e+00 7.686964822e+00 7.770050029e+00 -6.858573742e+00 -4.324256994e+00 4.251570635e+00 -8.690490125e+00 -3.480142040e+00 1.78 5.599702232e+00 -7.488772257e+00 1.571689556e+00 5.692638128e+00 5.785574025e+00 -7.458410046e+00 -5.397788488e+00 2.502669707e+00 -9.265382672e+00 -4.556952163e+00 1.80 3.761422360e+00 -8.244708699e+00 1.175503651e-02 3.853422275e+00 3.945422189e+00 -7.996180246e+00 -6.384102593e+00 9.091234287e-01 -9.778387751e+00 -5.542869017e+00 1.82 2.083403366e+00 -8.933770200e+00 -1.443035609e+00 2.165127081e+00 2.246850796e+00 -8.472984179e+00 -7.287731193e+00 -5.417489730e-01 -1.021932290e+01 -6.442066002e+00 1.84 5.559703808e-01 -9.564874314e+00 -2.789719312e+00 6.207684638e-01 6.855665469e-01 -8.888419050e+00 -8.112415324e+00 -1.865264352e+00 -1.059357440e+01 -7.260225494e+00 1.86 -8.344903503e-01 -1.014450126e+01 -4.025789939e+00 -7.900621257e-01 -7.456339012e-01 -9.241131698e+00 -8.861623227e+00 -3.077885448e+00 -1.090592709e+01 -8.004248987e+00 1.88 -2.104155766e+00 -1.067235804e+01 -5.151125097e+00 -2.080584876e+00 -2.057013987e+00 -9.530275509e+00 -9.538858987e+00 -4.195295120e+00 -1.116044935e+01 -8.681573493e+00 1.90 -3.270070590e+00 -1.113500626e+01 -6.168276675e+00 -3.265449118e+00 -3.260827646e+00 -9.774792261e+00 -1.014781027e+01 -5.230901751e+00 -1.136061519e+01 -9.299556792e+00 1.92 -4.348486012e+00 -1.153609749e+01 -7.082277250e+00 -4.359174377e+00 -4.369862741e+00 -1.000445308e+01 -1.069247393e+01 -6.194810255e+00 -1.151811697e+01 -9.864981452e+00 1.94 -5.352953612e+00 -1.188095222e+01 -7.900248497e+00 -5.374328980e+00 -5.395704349e+00 -1.021514903e+01 -1.116874059e+01 -7.093103919e+00 -1.166648399e+01 -1.037959301e+01 1.96 -6.292637361e+00 -1.217418654e+01 -8.630832287e+00 -6.319867091e+00 -6.347096821e+00 -1.040531923e+01 -1.156801495e+01 -7.928323280e+00 -1.180466569e+01 -1.083059148e+01 1.98 -7.172194155e+00 -1.242005300e+01 -9.283585939e+00 -7.200888658e+00 -7.229583160e+00 -1.057582938e+01 -1.189699439e+01 -8.700816934e+00 -1.192997283e+01 -1.122102468e+01 2.00 -7.992774044e+00 -1.262270357e+01 -9.868511055e+00 -8.019476498e+00 -8.046178952e+00 -1.072923789e+01 -1.216272203e+01 -9.410005402e+00 -1.204143237e+01 -1.155482373e+01 2.02 -8.753287600e+00 -1.279039306e+01 -1.039552122e+01 -8.775767708e+00 -8.798247816e+00 -1.086911361e+01 -1.237213731e+01 -1.005539727e+01 -1.213916012e+01 -1.183481384e+01 2.04 -9.451898900e+00 -1.293737595e+01 -1.087351487e+01 -9.469201359e+00 -9.486503818e+00 -1.099930190e+01 -1.253175543e+01 -1.063760931e+01 -1.222385294e+01 -1.206318839e+01 2.06 -1.008766150e+01 -1.307347906e+01 -1.129667884e+01 -1.009988157e+01 -1.011210164e+01 -1.112309287e+01 -1.264737574e+01 -1.115816833e+01 -1.229636362e+01 -1.224210091e+01 2.08 -1.066136047e+01 -1.319742825e+01 -1.166575077e+01 -1.066925862e+01 -1.067715677e+01 -1.124250246e+01 -1.274494255e+01 -1.160748688e+01 -1.235733015e+01 -1.238350308e+01 2.10 -1.117484493e+01 -1.330878673e+01 -1.198775926e+01 -1.117951417e+01 -1.118418341e+01 -1.135814330e+01 -1.283737415e+01 -1.198608139e+01 -1.240708777e+01 -1.251280609e+01 2.12 -1.161933928e+01 -1.340764297e+01 -1.226761734e+01 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