# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Bonny-G-Bakaev-A-Terentyev-D--Fe-C-Cr # implementation = 2022--Bonny-G--Fe-C-Cr--LAMMPS--ipr1 # composition = CCr # 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 2024-01-04 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 3.327929129e+02 3.327929129e+02 nan nan 0.76 nan nan nan nan 2.732118555e+02 2.732118555e+02 nan nan 0.78 nan nan nan nan 2.206206846e+02 2.206206846e+02 nan nan 0.80 nan nan nan nan 1.741887687e+02 1.741887687e+02 nan nan 0.82 nan nan nan nan 1.378049827e+02 1.378049827e+02 nan nan 0.84 nan nan nan nan 1.114690219e+02 1.114690219e+02 nan nan 0.86 3.181140629e+02 3.181140629e+02 nan nan 9.186201589e+01 9.186201589e+01 nan nan 0.88 2.676876202e+02 2.676876202e+02 nan nan 7.691012701e+01 7.691012701e+01 nan nan 0.90 2.224586835e+02 2.224586835e+02 nan nan 6.527624294e+01 6.527624294e+01 nan nan 0.92 1.818421612e+02 1.818421612e+02 nan nan 5.600523855e+01 5.600523855e+01 nan nan 0.94 1.477715263e+02 1.477715263e+02 nan nan 4.845287836e+01 4.845287836e+01 nan nan 0.96 1.221196857e+02 1.221196857e+02 2.827844963e+02 2.827844963e+02 4.218404226e+01 4.218404226e+01 3.354547794e+02 3.354547794e+02 0.98 1.024391448e+02 1.024391448e+02 2.396512234e+02 2.396512234e+02 3.691253996e+01 3.691253996e+01 2.892340632e+02 2.892340632e+02 1.00 8.704453474e+01 8.704453474e+01 2.002489980e+02 2.002489980e+02 3.243732201e+01 3.243732201e+01 2.472011328e+02 2.472011328e+02 1.02 7.480998930e+01 7.480998930e+01 1.652191886e+02 1.652191886e+02 2.861400907e+01 2.861400907e+01 2.088794161e+02 2.088794161e+02 1.04 6.493787919e+01 6.493787919e+01 1.380384967e+02 1.380384967e+02 2.532526601e+01 2.532526601e+01 1.748053686e+02 1.748053686e+02 1.06 5.682156004e+01 5.682156004e+01 1.170834665e+02 1.170834665e+02 2.246200591e+01 2.246200591e+01 1.480157870e+02 1.480157870e+02 1.08 5.003586749e+01 5.003586749e+01 1.006675446e+02 1.006675446e+02 1.993487064e+01 1.993487064e+01 1.270680828e+02 1.270680828e+02 1.10 4.427712773e+01 4.427712773e+01 8.759227820e+01 8.759227820e+01 1.768805975e+01 1.768805975e+01 1.104425665e+02 1.104425665e+02 1.12 3.933626761e+01 3.933626761e+01 7.701189015e+01 7.701189015e+01 1.569369324e+01 1.569369324e+01 9.702287214e+01 9.702287214e+01 1.14 3.506137536e+01 3.506137536e+01 6.830792028e+01 6.830792028e+01 1.393231270e+01 1.393231270e+01 8.599814958e+01 8.599814958e+01 1.16 3.134141162e+01 3.134141162e+01 6.102129086e+01 6.102129086e+01 1.239041909e+01 1.239041909e+01 7.678981851e+01 7.678981851e+01 1.18 2.809321365e+01 2.809321365e+01 5.481581259e+01 5.481581259e+01 1.106485163e+01 1.106485163e+01 6.898193270e+01 6.898193270e+01 1.20 2.524346864e+01 2.524346864e+01 4.945046404e+01 4.945046404e+01 1.000474202e+01 1.000474202e+01 6.227609574e+01 6.227609574e+01 1.22 2.272231501e+01 2.272231501e+01 4.475763786e+01 4.475763786e+01 -1.802499779e+03 -1.802499779e+03 5.642872684e+01 5.642872684e+01 1.24 2.047030600e+01 2.047030600e+01 4.061334839e+01 4.061334839e+01 -1.960482513e+04 -1.960482513e+04 5.127872921e+01 5.127872921e+01 1.26 1.844427541e+01 1.844427541e+01 3.693616970e+01 3.693616970e+01 -6.157082067e+04 -6.157082067e+04 4.670783737e+01 4.670783737e+01 1.28 1.662117518e+01 1.662117518e+01 3.362274845e+01 3.362274845e+01 -1.246635140e+05 -1.246635140e+05 4.262384678e+01 4.262384678e+01 1.30 1.498489393e+01 1.498489393e+01 3.062818175e+01 3.062818175e+01 -2.008777919e+05 -2.008777919e+05 3.895375350e+01 3.895375350e+01 1.32 1.352283849e+01 1.352283849e+01 2.791136223e+01 2.791136223e+01 -2.807912110e+05 -2.807912110e+05 3.563925995e+01 3.563925995e+01 1.34 1.222556003e+01 1.222556003e+01 2.544032618e+01 2.544032618e+01 -3.556667420e+05 -3.556667420e+05 3.263617409e+01 3.263617409e+01 1.36 1.108919387e+01 1.108919387e+01 2.319138203e+01 2.319138203e+01 -4.193362404e+05 -4.193362404e+05 2.991011646e+01 2.991011646e+01 1.38 1.012807689e+01 1.012807689e+01 2.114528225e+01 2.114528225e+01 -4.689161435e+05 -4.689161435e+05 2.743215906e+01 2.743215906e+01 1.40 -4.184987314e+01 -4.184987314e+01 1.928542686e+01 1.928542686e+01 -5.041366992e+05 -5.041366992e+05 2.518047771e+01 2.518047771e+01 1.42 -5.383424424e+03 -5.383424424e+03 1.759706515e+01 1.759706515e+01 -5.267177590e+05 -5.267177590e+05 2.312229125e+01 2.312229125e+01 1.44 -2.566341113e+04 -2.566341113e+04 1.606669961e+01 1.606669961e+01 -5.397121931e+05 -5.397121931e+05 2.124039932e+01 2.124039932e+01 1.46 -6.279519022e+04 -6.279519022e+04 1.468041665e+01 1.468041665e+01 -5.469356094e+05 -5.469356094e+05 1.951811499e+01 1.951811499e+01 1.48 -1.134525202e+05 -1.134525202e+05 1.342274812e+01 1.342274812e+01 -5.524861652e+05 -5.524861652e+05 1.793929968e+01 1.793929968e+01 1.50 -1.719759202e+05 -1.719759202e+05 1.227798926e+01 1.227798926e+01 -5.587650983e+05 -5.587650983e+05 1.649043570e+01 1.649043570e+01 1.52 -2.320342613e+05 -2.320342613e+05 1.123362467e+01 1.123362467e+01 -5.655923608e+05 -5.655923608e+05 1.516102632e+01 1.516102632e+01 1.54 -2.879846675e+05 -2.879846675e+05 1.028247619e+01 1.028247619e+01 -5.724557143e+05 -5.724557143e+05 1.393689686e+01 1.393689686e+01 1.56 -3.360069158e+05 -3.360069158e+05 9.421852759e+00 9.421852759e+00 -5.792299091e+05 -5.792299091e+05 1.281339029e+01 1.281339029e+01 1.58 -3.740381584e+05 -3.740381584e+05 8.652718964e+00 8.652718964e+00 -5.858298341e+05 -5.858298341e+05 1.178466156e+01 1.178466156e+01 1.60 -4.015740154e+05 -4.015740154e+05 7.986255792e+00 7.986255792e+00 -5.921680192e+05 -5.921680192e+05 1.084519498e+01 1.084519498e+01 1.62 -4.193599042e+05 -4.193599042e+05 7.581624650e+00 7.581624650e+00 -5.981548658e+05 -5.981548658e+05 9.990019467e+00 9.990019467e+00 1.64 -4.290356724e+05 -4.290356724e+05 -7.649646325e+02 -7.649646325e+02 -6.036989613e+05 -6.036989613e+05 9.214923833e+00 9.214923833e+00 1.66 -4.327970664e+05 -4.327970664e+05 -5.169598345e+03 -5.169598345e+03 -6.087074763e+05 -6.087074763e+05 8.516810060e+00 8.516810060e+00 1.68 -4.331220081e+05 -4.331220081e+05 -1.523209018e+04 -1.523209018e+04 -6.130866465e+05 -6.130866465e+05 7.895076462e+00 7.895076462e+00 1.70 -4.325849176e+05 -4.325849176e+05 -3.176820171e+04 -3.176820171e+04 -6.167423386e+05 -6.167423386e+05 7.356371850e+00 7.356371850e+00 1.72 -4.332840310e+05 -4.332840310e+05 -5.468649207e+04 -5.468649207e+04 -6.195807007e+05 -6.195807007e+05 6.952665025e+00 6.952665025e+00 1.74 -4.357694971e+05 -4.357694971e+05 -8.324480631e+04 -8.324480631e+04 -6.215088955e+05 -6.215088955e+05 -2.196634232e+02 -2.196634232e+02 1.76 -4.398965122e+05 -4.398965122e+05 -1.162650040e+05 -1.162650040e+05 -6.224359136e+05 -6.224359136e+05 -2.118221267e+03 -2.118221267e+03 1.78 -4.454753815e+05 -4.454753815e+05 -1.523102138e+05 -1.523102138e+05 -6.222734654e+05 -6.222734654e+05 -6.934120105e+03 -6.934120105e+03 1.80 -4.523193912e+05 -4.523193912e+05 -1.898286713e+05 -1.898286713e+05 -6.209369460e+05 -6.209369460e+05 -1.523079709e+04 -1.523079709e+04 1.82 -4.602405532e+05 -4.602405532e+05 -2.272880878e+05 -2.272880878e+05 -6.183662064e+05 -6.183662064e+05 -2.708970513e+04 -2.708970513e+04 1.84 -4.690459994e+05 -4.690459994e+05 -2.634383695e+05 -2.634383695e+05 -6.146481528e+05 -6.146481528e+05 -4.224936269e+04 -4.224936269e+04 1.86 -4.785350204e+05 -4.785350204e+05 -2.972874711e+05 -2.972874711e+05 -6.098313177e+05 -6.098313177e+05 -6.019989101e+04 -6.019989101e+04 1.88 -4.884967558e+05 -4.884967558e+05 -3.280774103e+05 -3.280774103e+05 -6.039399730e+05 -6.039399730e+05 -8.028148361e+04 -8.028148361e+04 1.90 -4.987085589e+05 -4.987085589e+05 -3.552965786e+05 -3.552965786e+05 -5.970021264e+05 -5.970021264e+05 -1.017597226e+05 -1.017597226e+05 1.92 -5.089350622e+05 -5.089350622e+05 -3.786659774e+05 -3.786659774e+05 -5.890493780e+05 -5.890493780e+05 -1.238843360e+05 -1.238843360e+05 1.94 -5.189279794e+05 -5.189279794e+05 -3.981161569e+05 -3.981161569e+05 -5.801167658e+05 -5.801167658e+05 -1.459332537e+05 -1.459332537e+05 1.96 -5.284266784e+05 -5.284266784e+05 -4.137586008e+05 -4.137586008e+05 -5.702426019e+05 -5.702426019e+05 -1.672449581e+05 -1.672449581e+05 1.98 -5.371595586e+05 -5.371595586e+05 -4.258552635e+05 -4.258552635e+05 -5.594690838e+05 -5.594690838e+05 -1.872413725e+05 -1.872413725e+05 2.00 -5.448462622e+05 -5.448462622e+05 -4.347893121e+05 -4.347893121e+05 -5.478442603e+05 -5.478442603e+05 -2.054718044e+05 -2.054718044e+05 2.02 -5.512007378e+05 -5.512007378e+05 -4.410338849e+05 -4.410338849e+05 -5.354193841e+05 -5.354193841e+05 -2.216395924e+05 -2.216395924e+05 2.04 -5.559394507e+05 -5.559394507e+05 -4.451252180e+05 -4.451252180e+05 -5.222479263e+05 -5.222479263e+05 -2.355617982e+05 -2.355617982e+05 2.06 -5.589510758e+05 -5.589510758e+05 -4.476406297e+05 -4.476406297e+05 -5.083853305e+05 -5.083853305e+05 -2.471244982e+05 -2.471244982e+05 2.08 -5.603548492e+05 -5.603548492e+05 -4.491814238e+05 -4.491814238e+05 -4.938887651e+05 -4.938887651e+05 -2.562875888e+05 -2.562875888e+05 2.10 -5.602956702e+05 -5.602956702e+05 -4.502489631e+05 -4.502489631e+05 -4.788168720e+05 -4.788168720e+05 -2.630882148e+05 -2.630882148e+05 2.12 -5.589037987e+05 -5.589037987e+05 -4.509578436e+05 -4.509578436e+05 -4.632295166e+05 -4.632295166e+05 -2.676287572e+05 -2.676287572e+05 2.14 -5.562265634e+05 -5.562265634e+05 -4.512465278e+05 -4.512465278e+05 -4.471875346e+05 -4.471875346e+05 -2.700418479e+05 -2.700418479e+05 2.16 -5.522952304e+05 -5.522952304e+05 -4.510289217e+05 -4.510289217e+05 -4.307524811e+05 -4.307524811e+05 -2.704923679e+05 -2.704923679e+05 2.18 -5.471464786e+05 -5.471464786e+05 -4.502200605e+05 -4.502200605e+05 -4.139863791e+05 -4.139863791e+05 -2.691767808e+05 -2.691767808e+05 2.20 -5.408220503e+05 -5.408220503e+05 -4.487368006e+05 -4.487368006e+05 -3.969514693e+05 -3.969514693e+05 -2.663139591e+05 -2.663139591e+05 2.22 -5.333683887e+05 -5.333683887e+05 -4.464986158e+05 -4.464986158e+05 -3.797099628e+05 -3.797099628e+05 -2.621370363e+05 -2.621370363e+05 2.24 -5.248362653e+05 -5.248362653e+05 -4.434284901e+05 -4.434284901e+05 -3.623237945e+05 -3.623237945e+05 -2.568855348e+05 -2.568855348e+05 2.26 -5.152803992e+05 -5.152803992e+05 -4.394539047e+05 -4.394539047e+05 -3.448543809e+05 -3.448543809e+05 -2.507987683e+05 -2.507987683e+05 2.28 -5.047593557e+05 -5.047593557e+05 -4.345079076e+05 -4.345079076e+05 -3.273623805e+05 -3.273623805e+05 -2.441105182e+05 -2.441105182e+05 2.30 -4.933366022e+05 -4.933366022e+05 -4.285302605e+05 -4.285302605e+05 -3.099074577e+05 -3.099074577e+05 -2.370448846e+05 -2.370448846e+05 2.32 -4.810789064e+05 -4.810789064e+05 -4.214686473e+05 -4.214686473e+05 -2.925480523e+05 -2.925480523e+05 -2.298121422e+05 -2.298121422e+05 2.34 -4.680552120e+05 -4.680552120e+05 -4.132799332e+05 -4.132799332e+05 -2.753411520e+05 -2.753411520e+05 -2.225451138e+05 -2.225451138e+05 2.36 -4.543362145e+05 -4.543362145e+05 -4.039314564e+05 -4.039314564e+05 -2.583420717e+05 -2.583420717e+05 -2.152740333e+05 -2.152740333e+05 2.38 -4.399939450e+05 -4.399939450e+05 -3.934038424e+05 -3.934038424e+05 -2.416047820e+05 -2.416047820e+05 -2.080199399e+05 -2.080199399e+05 2.40 -4.251013618e+05 -4.251013618e+05 -3.817672898e+05 -3.817672898e+05 -2.252080008e+05 -2.252080008e+05 -2.008028661e+05 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