# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Starikov-S-Smirnova-D-Pradhan-T-et-al--Fe-Cr-H # implementation = 2022--Starikov-S--Fe-Cr-H--LAMMPS--ipr1 # composition = CrFe # 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 1.043970204e+03 1.043970204e+03 nan nan 0.86 nan nan nan nan 1.001855778e+03 1.001855778e+03 nan nan 0.88 nan nan nan nan 9.635677586e+02 9.635677586e+02 nan nan 0.90 nan nan nan nan 9.284598570e+02 9.284598570e+02 nan nan 0.92 nan nan nan nan 8.960548252e+02 8.960548252e+02 nan nan 0.94 1.048324232e+03 1.048324232e+03 nan nan 8.662286246e+02 8.662286246e+02 nan nan 0.96 1.001826965e+03 1.001826965e+03 nan nan 8.359190886e+02 8.359190886e+02 nan nan 0.98 9.610732587e+02 9.610732587e+02 nan nan 8.090386668e+02 8.090386668e+02 nan nan 1.00 9.214821157e+02 9.214821157e+02 nan nan 7.828011563e+02 7.828011563e+02 nan nan 1.02 8.828176169e+02 8.828176169e+02 nan nan 7.572901690e+02 7.572901690e+02 nan nan 1.04 8.452735509e+02 8.452735509e+02 nan nan 7.326132216e+02 7.326132216e+02 nan nan 1.06 8.092992576e+02 8.092992576e+02 nan nan 7.087917840e+02 7.087917840e+02 nan nan 1.08 7.752210889e+02 7.752210889e+02 8.648520901e+02 8.648520901e+02 6.860265060e+02 6.860265060e+02 8.781435530e+02 8.781435530e+02 1.10 7.431440488e+02 7.431440488e+02 8.217058787e+02 8.217058787e+02 6.645637261e+02 6.645637261e+02 8.335588281e+02 8.335588281e+02 1.12 7.131064580e+02 7.131064580e+02 7.814052750e+02 7.814052750e+02 6.444892377e+02 6.444892377e+02 7.925933377e+02 7.925933377e+02 1.14 6.853682493e+02 6.853682493e+02 7.442231056e+02 7.442231056e+02 6.259320639e+02 6.259320639e+02 7.548785796e+02 7.548785796e+02 1.16 6.601048061e+02 6.601048061e+02 7.104085618e+02 7.104085618e+02 6.090039825e+02 6.090039825e+02 7.201440160e+02 7.201440160e+02 1.18 6.372973980e+02 6.372973980e+02 6.802447720e+02 6.802447720e+02 5.938447693e+02 5.938447693e+02 6.887886479e+02 6.887886479e+02 1.20 6.170334748e+02 6.170334748e+02 6.536457287e+02 6.536457287e+02 5.804211086e+02 5.804211086e+02 6.610640940e+02 6.610640940e+02 1.22 5.992573878e+02 5.992573878e+02 6.302830193e+02 6.302830193e+02 5.685894161e+02 5.685894161e+02 6.367239703e+02 6.367239703e+02 1.24 5.839619683e+02 5.839619683e+02 6.100039276e+02 6.100039276e+02 5.582995333e+02 5.582995333e+02 6.156458749e+02 6.156458749e+02 1.26 5.711034155e+02 5.711034155e+02 5.926117003e+02 5.926117003e+02 5.494682842e+02 5.494682842e+02 5.974464062e+02 5.974464062e+02 1.28 5.603188452e+02 5.603188452e+02 5.778792571e+02 5.778792571e+02 5.419868278e+02 5.419868278e+02 5.818259778e+02 5.818259778e+02 1.30 5.512597509e+02 5.512597509e+02 5.656120803e+02 5.656120803e+02 5.294662288e+02 5.294662288e+02 5.686110707e+02 5.686110707e+02 1.32 5.436593995e+02 5.436593995e+02 5.554833454e+02 5.554833454e+02 4.037878192e+02 4.037878192e+02 5.576005238e+02 5.576005238e+02 1.34 5.374315454e+02 5.374315454e+02 5.471610677e+02 5.471610677e+02 2.994153017e+02 2.994153017e+02 5.485341947e+02 5.485341947e+02 1.36 5.324959399e+02 5.324959399e+02 5.403971767e+02 5.403971767e+02 2.183793036e+02 2.183793036e+02 5.412380999e+02 5.412380999e+02 1.38 5.286681903e+02 5.286681903e+02 5.350956770e+02 5.350956770e+02 1.573710534e+02 1.573710534e+02 5.355514170e+02 5.355514170e+02 1.40 5.257418812e+02 5.257418812e+02 5.310797510e+02 5.310797510e+02 1.138167062e+02 1.138167062e+02 5.312268110e+02 5.312268110e+02 1.42 5.234730138e+02 5.234730138e+02 5.279514545e+02 5.279514545e+02 8.262128702e+01 8.262128702e+01 5.280074072e+02 5.280074072e+02 1.44 5.215892710e+02 5.215892710e+02 5.253200144e+02 5.253200144e+02 5.966919419e+01 5.966919419e+01 5.255578692e+02 5.255578692e+02 1.46 5.198335563e+02 5.198335563e+02 5.229745746e+02 5.229745746e+02 4.274122433e+01 4.274122433e+01 5.235573519e+02 5.235573519e+02 1.48 5.181480705e+02 5.181480705e+02 5.208897759e+02 5.208897759e+02 3.039291299e+01 3.039291299e+01 5.218059231e+02 5.218059231e+02 1.50 4.995814162e+02 4.995814162e+02 5.191331530e+02 5.191331530e+02 2.160477822e+01 2.160477822e+01 5.202908290e+02 5.202908290e+02 1.52 4.406072875e+02 4.406072875e+02 5.177564143e+02 5.177564143e+02 1.508400968e+01 1.508400968e+01 5.190454857e+02 5.190454857e+02 1.54 3.530008566e+02 3.530008566e+02 5.166414981e+02 5.166414981e+02 1.058291285e+01 1.058291285e+01 5.180698795e+02 5.180698795e+02 1.56 2.777757555e+02 2.777757555e+02 5.156906855e+02 5.156906855e+02 7.499973384e+00 7.499973384e+00 5.172905260e+02 5.172905260e+02 1.58 2.188734978e+02 2.188734978e+02 5.147953754e+02 5.147953754e+02 5.407921157e+00 5.407921157e+00 5.165780410e+02 5.165780410e+02 1.60 1.728514430e+02 1.728514430e+02 5.139519707e+02 5.139519707e+02 3.907412536e+00 3.907412536e+00 5.158516937e+02 5.158516937e+02 1.62 1.364661457e+02 1.364661457e+02 5.131931469e+02 5.131931469e+02 2.669434495e+00 2.669434495e+00 5.151101554e+02 5.151101554e+02 1.64 1.070960755e+02 1.070960755e+02 5.125719482e+02 5.125719482e+02 1.557509362e+00 1.557509362e+00 5.143998627e+02 5.143998627e+02 1.66 8.349404824e+01 8.349404824e+01 5.121083140e+02 5.121083140e+02 6.127110087e-01 6.127110087e-01 5.137765501e+02 5.137765501e+02 1.68 6.509027889e+01 6.509027889e+01 5.117797382e+02 5.117797382e+02 -9.836518136e-02 -9.836518136e-02 5.132446429e+02 5.132446429e+02 1.70 5.097790362e+01 5.097790362e+01 5.115310094e+02 5.115310094e+02 -5.876822617e-01 -5.876822617e-01 5.052024755e+02 5.052024755e+02 1.72 4.023190920e+01 4.023190920e+01 4.472106958e+02 4.472106958e+02 -9.582201286e-01 -9.582201286e-01 4.755325376e+02 4.755325376e+02 1.74 3.177647695e+01 3.177647695e+01 3.680091801e+02 3.680091801e+02 -1.295405964e+00 -1.295405964e+00 4.485486222e+02 4.485486222e+02 1.76 2.494792392e+01 2.494792392e+01 2.998899037e+02 2.998899037e+02 -1.615395303e+00 -1.615395303e+00 4.222142858e+02 4.222142858e+02 1.78 1.949249862e+01 1.949249862e+01 2.440892876e+02 2.440892876e+02 -1.884562933e+00 -1.884562933e+00 3.826139378e+02 3.826139378e+02 1.80 1.512278863e+01 1.512278863e+01 2.002078626e+02 2.002078626e+02 -2.082740669e+00 -2.082740669e+00 3.417602104e+02 3.417602104e+02 1.82 1.151515202e+01 1.151515202e+01 1.660341545e+02 1.660341545e+02 -2.203468194e+00 -2.203468194e+00 2.989124835e+02 2.989124835e+02 1.84 8.413749702e+00 8.413749702e+00 1.382446908e+02 1.382446908e+02 -2.275835943e+00 -2.275835943e+00 2.545085313e+02 2.545085313e+02 1.86 5.627110156e+00 5.627110156e+00 1.151138378e+02 1.151138378e+02 -2.314909287e+00 -2.314909287e+00 2.102248009e+02 2.102248009e+02 1.88 3.144124588e+00 3.144124588e+00 9.554217104e+01 9.554217104e+01 -2.323889563e+00 -2.323889563e+00 1.682961311e+02 1.682961311e+02 1.90 1.137980037e+00 1.137980037e+00 7.832840610e+01 7.832840610e+01 -2.315955579e+00 -2.315955579e+00 1.305700348e+02 1.305700348e+02 1.92 -3.189581144e-01 -3.189581144e-01 6.261245664e+01 6.261245664e+01 -2.292669059e+00 -2.292669059e+00 9.820237675e+01 9.820237675e+01 1.94 -1.289195589e+00 -1.289195589e+00 4.813998555e+01 4.813998555e+01 -2.273093030e+00 -2.273093030e+00 7.177858547e+01 7.177858547e+01 1.96 -1.901076650e+00 -1.901076650e+00 3.517077140e+01 3.517077140e+01 -2.296938451e+00 -2.296938451e+00 5.108035960e+01 5.108035960e+01 1.98 -2.309615162e+00 -2.309615162e+00 2.400750282e+01 2.400750282e+01 -2.380157407e+00 -2.380157407e+00 3.542253507e+01 3.542253507e+01 2.00 -2.610308768e+00 -2.610308768e+00 1.505919198e+01 1.505919198e+01 -2.478442184e+00 -2.478442184e+00 2.389393013e+01 2.389393013e+01 2.02 -2.826222305e+00 -2.826222305e+00 8.467983516e+00 8.467983516e+00 -2.562589192e+00 -2.562589192e+00 1.550581967e+01 1.550581967e+01 2.04 -2.966076089e+00 -2.966076089e+00 3.971401210e+00 3.971401210e+00 -2.620728152e+00 -2.620728152e+00 9.431188256e+00 9.431188256e+00 2.06 -3.031619392e+00 -3.031619392e+00 1.082146777e+00 1.082146777e+00 -2.644079842e+00 -2.644079842e+00 5.092141993e+00 5.092141993e+00 2.08 -3.022731578e+00 -3.022731578e+00 -7.028301828e-01 -7.028301828e-01 -2.638216382e+00 -2.638216382e+00 2.061828356e+00 2.061828356e+00 2.10 -3.012992672e+00 -3.012992672e+00 -1.762104735e+00 -1.762104735e+00 -2.623122351e+00 -2.623122351e+00 -3.730751661e-03 -3.730751661e-03 2.12 -3.045135737e+00 -3.045135737e+00 -2.351270236e+00 -2.351270236e+00 -2.602306159e+00 -2.602306159e+00 -1.355076904e+00 -1.355076904e+00 2.14 -3.114714737e+00 -3.114714737e+00 -2.650903020e+00 -2.650903020e+00 -2.583533497e+00 -2.583533497e+00 -2.191244826e+00 -2.191244826e+00 2.16 -3.203822077e+00 -3.203822077e+00 -2.797425251e+00 -2.797425251e+00 -2.580275372e+00 -2.580275372e+00 -2.670608892e+00 -2.670608892e+00 2.18 -3.296523854e+00 -3.296523854e+00 -2.959151192e+00 -2.959151192e+00 -2.597036117e+00 -2.597036117e+00 -2.912810948e+00 -2.912810948e+00 2.20 -3.378872732e+00 -3.378872732e+00 -3.107672919e+00 -3.107672919e+00 -2.619625943e+00 -2.619625943e+00 -3.017066550e+00 -3.017066550e+00 2.22 -3.444263049e+00 -3.444263049e+00 -3.287473748e+00 -3.287473748e+00 -2.635446878e+00 -2.635446878e+00 -3.062504206e+00 -3.062504206e+00 2.24 -3.496153268e+00 -3.496153268e+00 -3.484209319e+00 -3.484209319e+00 -2.638887537e+00 -2.638887537e+00 -3.108993984e+00 -3.108993984e+00 2.26 -3.536480973e+00 -3.536480973e+00 -3.643506728e+00 -3.643506728e+00 -2.629131776e+00 -2.629131776e+00 -3.224317203e+00 -3.224317203e+00 2.28 -3.553581156e+00 -3.553581156e+00 -3.740772118e+00 -3.740772118e+00 -2.613141557e+00 -2.613141557e+00 -3.391423886e+00 -3.391423886e+00 2.30 -3.535173858e+00 -3.535173858e+00 -3.808417893e+00 -3.808417893e+00 -2.598542683e+00 -2.598542683e+00 -3.533868213e+00 -3.533868213e+00 2.32 -3.485173331e+00 -3.485173331e+00 -3.859969446e+00 -3.859969446e+00 -2.586641203e+00 -2.586641203e+00 -3.642805338e+00 -3.642805338e+00 2.34 -3.416958885e+00 -3.416958885e+00 -3.892476624e+00 -3.892476624e+00 -2.575901099e+00 -2.575901099e+00 -3.734614112e+00 -3.734614112e+00 2.36 -3.343201441e+00 -3.343201441e+00 -3.922136055e+00 -3.922136055e+00 -2.566944225e+00 -2.566944225e+00 -3.804953640e+00 -3.804953640e+00 2.38 -3.280389555e+00 -3.280389555e+00 -3.959174383e+00 -3.959174383e+00 -2.560552741e+00 -2.560552741e+00 -3.844920117e+00 -3.844920117e+00 2.40 -3.244611248e+00 -3.244611248e+00 -3.998171813e+00 -3.998171813e+00 -2.555207739e+00 -2.555207739e+00 -3.867659653e+00 -3.867659653e+00 2.42 -3.219419124e+00 -3.219419124e+00 -4.031005523e+00 -4.031005523e+00 -2.549542634e+00 -2.549542634e+00 -3.884489506e+00 -3.884489506e+00 2.44 -3.184602801e+00 -3.184602801e+00 -4.051882947e+00 -4.051882947e+00 -2.542095649e+00 -2.542095649e+00 -3.899879240e+00 -3.899879240e+00 2.46 -3.138573327e+00 -3.138573327e+00 -4.055331991e+00 -4.055331991e+00 -2.530904466e+00 -2.530904466e+00 -3.909249958e+00 -3.909249958e+00 2.48 -3.088158297e+00 -3.088158297e+00 -4.044210282e+00 -4.044210282e+00 -2.514214914e+00 -2.514214914e+00 -3.910345474e+00 -3.910345474e+00 2.50 -3.032909331e+00 -3.032909331e+00 -4.030686586e+00 -4.030686586e+00 -2.492979519e+00 -2.492979519e+00 -3.904774928e+00 -3.904774928e+00 2.52 -2.962381322e+00 -2.962381322e+00 -4.018142403e+00 -4.018142403e+00 -2.468613683e+00 -2.468613683e+00 -3.898124433e+00 -3.898124433e+00 2.54 -2.866979374e+00 -2.866979374e+00 -4.007316393e+00 -4.007316393e+00 -2.440615351e+00 -2.440615351e+00 -3.894759011e+00 -3.894759011e+00 2.56 -2.746987236e+00 -2.746987236e+00 -3.997034354e+00 -3.997034354e+00 -2.406871238e+00 -2.406871238e+00 -3.895433822e+00 -3.895433822e+00 2.58 -2.603447693e+00 -2.603447693e+00 -3.985771719e+00 -3.985771719e+00 -2.364201113e+00 -2.364201113e+00 -3.894846487e+00 -3.894846487e+00 2.60 -2.446065096e+00 -2.446065096e+00 -3.971648809e+00 -3.971648809e+00 -2.308178538e+00 -2.308178538e+00 -3.886574998e+00 -3.886574998e+00 2.62 -2.272747583e+00 -2.272747583e+00 -3.953215393e+00 -3.953215393e+00 -2.236440257e+00 -2.236440257e+00 -3.869317737e+00 -3.869317737e+00 2.64 -2.083553821e+00 -2.083553821e+00 -3.927591854e+00 -3.927591854e+00 -2.149109921e+00 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