# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Byggmastar-J-Nagel-M-Albe-K-et-al--Fe-O # implementation = 2019--Byggmastar-J--Fe-O--LAMMPS--ipr1 # composition = FeO # 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 1.198884870e+03 1.198884870e+03 nan nan 0.62 nan nan nan nan 1.049362216e+03 1.049362216e+03 nan nan 0.64 nan nan nan nan 9.220998693e+02 9.220998693e+02 nan nan 0.66 nan nan nan nan 8.131039173e+02 8.131039173e+02 nan nan 0.68 nan nan nan nan 7.192136452e+02 7.192136452e+02 nan nan 0.70 1.083232602e+03 1.083232602e+03 nan nan 6.370927944e+02 6.370927944e+02 nan nan 0.72 9.625418396e+02 9.625418396e+02 nan nan 5.648582269e+02 5.648582269e+02 nan nan 0.74 8.568953116e+02 8.568953116e+02 nan nan 5.015523162e+02 5.015523162e+02 nan nan 0.76 7.636599975e+02 7.636599975e+02 1.091188212e+03 1.091188212e+03 4.459535889e+02 4.459535889e+02 1.173360829e+03 1.173360829e+03 0.78 6.813271079e+02 6.813271079e+02 9.759274029e+02 9.759274030e+02 3.969775446e+02 3.969775446e+02 1.050844969e+03 1.050844969e+03 0.80 6.084129330e+02 6.084129330e+02 8.736480714e+02 8.736480714e+02 3.538218850e+02 3.538218850e+02 9.420474069e+02 9.420474069e+02 0.82 5.433128874e+02 5.433128874e+02 7.824653482e+02 7.824653482e+02 3.155014481e+02 3.155014481e+02 8.449188317e+02 8.449188317e+02 0.84 4.849279416e+02 4.849279416e+02 7.007043307e+02 7.007043307e+02 2.810697355e+02 2.810697355e+02 7.577485759e+02 7.577485759e+02 0.86 4.324812943e+02 4.324812943e+02 6.274466671e+02 6.274466671e+02 2.501095204e+02 2.501095204e+02 6.793071994e+02 6.793071994e+02 0.88 3.854542268e+02 3.854542268e+02 5.617844078e+02 5.617844078e+02 2.223272440e+02 2.223272440e+02 6.088847694e+02 6.088847694e+02 0.90 3.434387036e+02 3.434387036e+02 5.025525670e+02 5.025525670e+02 1.972560161e+02 1.972560161e+02 5.456667602e+02 5.456667602e+02 0.92 3.058809024e+02 3.058809024e+02 4.489872011e+02 4.489872011e+02 1.746013078e+02 1.746013078e+02 4.887669114e+02 4.887669114e+02 0.94 2.721220184e+02 2.721220184e+02 4.007537573e+02 4.007537573e+02 1.541899115e+02 1.541899115e+02 4.375021130e+02 4.375021130e+02 0.96 2.417072691e+02 2.417072691e+02 3.576270905e+02 3.576270905e+02 1.359444756e+02 1.359444756e+02 3.914155259e+02 3.914155259e+02 0.98 2.143815062e+02 2.143815062e+02 3.191650395e+02 3.191650395e+02 1.197356718e+02 1.197356718e+02 3.499882859e+02 3.499882859e+02 1.00 1.900068548e+02 1.900068548e+02 2.846995609e+02 2.846995609e+02 1.052988816e+02 1.052988816e+02 3.128028228e+02 3.128028228e+02 1.02 1.681978339e+02 1.681978339e+02 2.537817961e+02 2.537817961e+02 9.242646102e+01 9.242646102e+01 2.794531808e+02 2.794531808e+02 1.04 1.486864968e+02 1.486864968e+02 2.260725055e+02 2.260725055e+02 8.095908285e+01 8.095908285e+01 2.496558206e+02 2.496558206e+02 1.06 1.313557800e+02 1.313557800e+02 2.013520370e+02 2.013520370e+02 7.076935281e+01 7.076935281e+01 2.231985039e+02 2.231985039e+02 1.08 1.160693359e+02 1.160693359e+02 1.794297931e+02 1.794297931e+02 6.175347324e+01 6.175347324e+01 1.998248864e+02 1.998248864e+02 1.10 1.027375875e+02 1.027375875e+02 1.601779134e+02 1.601779134e+02 5.387128674e+01 5.387128674e+01 1.791929264e+02 1.791929264e+02 1.12 9.111900133e+01 9.111900133e+01 1.432870606e+02 1.432870606e+02 4.700212800e+01 4.700212800e+01 1.608895525e+02 1.608895525e+02 1.14 8.093268676e+01 8.093268676e+01 1.284178295e+02 1.284178295e+02 4.101305682e+01 4.101305682e+01 1.445631850e+02 1.445631850e+02 1.16 7.201184061e+01 7.201184061e+01 1.153091949e+02 1.153091949e+02 3.581649612e+01 3.581649612e+01 1.300151630e+02 1.300151630e+02 1.18 6.417994020e+01 6.417994020e+01 1.036594598e+02 1.036594598e+02 3.129349186e+01 3.129349186e+01 1.170067831e+02 1.170067831e+02 1.20 5.728486526e+01 5.728486526e+01 9.323355782e+01 9.323355782e+01 2.729119585e+01 2.729119585e+01 1.054204529e+02 1.054204529e+02 1.22 5.116493410e+01 5.116493410e+01 8.381162687e+01 8.381162687e+01 2.369527175e+01 2.369527175e+01 9.513367603e+01 9.513367603e+01 1.24 4.568020388e+01 4.568020388e+01 7.530700815e+01 7.530700815e+01 2.046226111e+01 2.046226111e+01 8.598906652e+01 8.598906652e+01 1.26 4.076585784e+01 4.076585784e+01 6.766576377e+01 6.766576377e+01 1.756156125e+01 1.756156125e+01 7.787805255e+01 7.787805255e+01 1.28 3.636792427e+01 3.636792427e+01 6.084357378e+01 6.084357378e+01 1.496839732e+01 1.496839732e+01 7.064368491e+01 7.064368491e+01 1.30 3.243825957e+01 3.243825957e+01 5.479449525e+01 5.479449525e+01 1.265732414e+01 1.265732414e+01 6.413113320e+01 6.413113320e+01 1.32 2.893251156e+01 2.893251156e+01 4.944162115e+01 4.944162115e+01 1.061152802e+01 1.061152802e+01 5.823300290e+01 5.823300290e+01 1.34 2.580871128e+01 2.580871128e+01 4.463098375e+01 4.463098375e+01 8.791968661e+00 8.791968661e+00 5.286909912e+01 5.286909912e+01 1.36 2.298186736e+01 2.298186736e+01 4.029769844e+01 4.029769844e+01 7.186808590e+00 7.186808590e+00 4.799014229e+01 4.799014229e+01 1.38 2.035356746e+01 2.035356746e+01 3.640000348e+01 3.640000348e+01 5.794567564e+00 5.794567564e+00 4.353553338e+01 4.353553338e+01 1.40 1.789666424e+01 1.789666424e+01 3.289848005e+01 3.289848005e+01 4.612682694e+00 4.612682694e+00 3.946973186e+01 3.946973186e+01 1.42 1.560782267e+01 1.560782267e+01 2.974692768e+01 2.974692768e+01 3.618407174e+00 3.618407174e+00 3.574635524e+01 3.574635524e+01 1.44 1.349276560e+01 1.349276560e+01 2.687647854e+01 2.687647854e+01 2.738057219e+00 2.738057219e+00 3.234019271e+01 3.234019271e+01 1.46 1.156765006e+01 1.156765006e+01 2.425431877e+01 2.425431877e+01 1.951788685e+00 1.951788685e+00 2.920904070e+01 2.920904070e+01 1.48 9.848035078e+00 9.848035078e+00 2.185094396e+01 2.185094396e+01 1.243950999e+00 1.243950999e+00 2.633318146e+01 2.633318146e+01 1.50 8.280336115e+00 8.280336115e+00 1.963590203e+01 1.963590203e+01 6.051288085e-01 6.051288085e-01 2.369671072e+01 2.369671072e+01 1.52 6.837360543e+00 6.837360543e+00 1.759201059e+01 1.759201059e+01 2.844631884e-02 2.844631884e-02 2.129148410e+01 2.129148410e+01 1.54 5.519783991e+00 5.519783991e+00 1.570831051e+01 1.570831051e+01 -4.921267999e-01 -4.921267999e-01 1.910011816e+01 1.910011816e+01 1.56 4.330235457e+00 4.330235457e+00 1.397471918e+01 1.397471918e+01 -9.619069917e-01 -9.619069917e-01 1.709631180e+01 1.709631180e+01 1.58 3.272587973e+00 3.272587973e+00 1.237364736e+01 1.237364736e+01 -1.390177432e+00 -1.390177432e+00 1.526668815e+01 1.526668815e+01 1.60 2.350198415e+00 2.350198415e+00 1.087516080e+01 1.087516080e+01 -1.795480213e+00 -1.795480213e+00 1.359094665e+01 1.359094665e+01 1.62 1.563282592e+00 1.563282592e+00 9.476269594e+00 9.476269594e+00 -2.184319192e+00 -2.184319192e+00 1.205797812e+01 1.205797812e+01 1.64 8.924279953e-01 8.924279953e-01 8.172089788e+00 8.172089788e+00 -2.563835404e+00 -2.563835404e+00 1.065588057e+01 1.065588057e+01 1.66 2.870006294e-01 2.870006294e-01 6.951172550e+00 6.951172550e+00 -2.936802513e+00 -2.936802513e+00 9.374105653e+00 9.374105653e+00 1.68 -2.617837122e-01 -2.617837122e-01 5.799922181e+00 5.799922181e+00 -3.292839406e+00 -3.292839406e+00 8.202732087e+00 8.202732087e+00 1.70 -7.605359718e-01 -7.605359718e-01 4.736000574e+00 4.736000574e+00 -3.603367488e+00 -3.603367488e+00 7.126360741e+00 7.126360741e+00 1.72 -1.214398304e+00 -1.214398304e+00 3.789377672e+00 3.789377672e+00 -3.832820733e+00 -3.832820733e+00 6.118022047e+00 6.118022047e+00 1.74 -1.627806360e+00 -1.627806360e+00 2.948463126e+00 2.948463126e+00 -3.991697394e+00 -3.991697394e+00 5.170174882e+00 5.170174882e+00 1.76 -2.012291238e+00 -2.012291238e+00 2.161560562e+00 2.161560562e+00 -4.130377670e+00 -4.130377670e+00 4.275464785e+00 4.275464785e+00 1.78 -2.371611810e+00 -2.371611810e+00 1.426011927e+00 1.426011927e+00 -4.251517881e+00 -4.251517881e+00 3.433523388e+00 3.433523388e+00 1.80 -2.707681431e+00 -2.707681431e+00 7.403942331e-01 7.403942331e-01 -4.356543544e+00 -4.356543544e+00 2.646750957e+00 2.646750957e+00 1.82 -3.021580948e+00 -3.021580948e+00 1.015471926e-01 1.015471926e-01 -4.447546518e+00 -4.447546518e+00 1.922940795e+00 1.922940795e+00 1.84 -3.311930203e+00 -3.311930203e+00 -4.959508212e-01 -4.959508212e-01 -4.527078590e+00 -4.527078590e+00 1.274631122e+00 1.274631122e+00 1.86 -3.573960337e+00 -3.573960337e+00 -1.049964442e+00 -1.049964442e+00 -4.594424980e+00 -4.594424980e+00 7.051841693e-01 7.051841693e-01 1.88 -3.800526796e+00 -3.800526796e+00 -1.557965953e+00 -1.557965953e+00 -4.649193200e+00 -4.649193200e+00 1.899106223e-01 1.899106223e-01 1.90 -3.985529716e+00 -3.985529716e+00 -2.017677015e+00 -2.017677015e+00 -4.691549260e+00 -4.691549260e+00 -2.911623156e-01 -2.911623156e-01 1.92 -4.134060241e+00 -4.134060241e+00 -2.427238309e+00 -2.427238309e+00 -4.722152773e+00 -4.722152773e+00 -7.392515126e-01 -7.392515126e-01 1.94 -4.263866435e+00 -4.263866435e+00 -2.785442309e+00 -2.785442309e+00 -4.742038630e+00 -4.742038630e+00 -1.155703370e+00 -1.155703370e+00 1.96 -4.377120599e+00 -4.377120599e+00 -3.092018683e+00 -3.092018683e+00 -4.752470470e+00 -4.752470470e+00 -1.542284237e+00 -1.542284237e+00 1.98 -4.475089475e+00 -4.475089475e+00 -3.347917914e+00 -3.347917914e+00 -4.754792922e+00 -4.754792922e+00 -1.900658661e+00 -1.900658661e+00 2.00 -4.558949310e+00 -4.558949310e+00 -3.557274862e+00 -3.557274862e+00 -4.750306062e+00 -4.750306062e+00 -2.233031130e+00 -2.233031130e+00 2.02 -4.629792544e+00 -4.629792544e+00 -3.738965665e+00 -3.738965665e+00 -4.740176983e+00 -4.740176983e+00 -2.540190392e+00 -2.540190392e+00 2.04 -4.688633941e+00 -4.688633941e+00 -3.899064770e+00 -3.899064770e+00 -4.725392023e+00 -4.725392023e+00 -2.823556279e+00 -2.823556279e+00 2.06 -4.736416224e+00 -4.736416224e+00 -4.040340743e+00 -4.040340743e+00 -4.707181459e+00 -4.707181459e+00 -3.083062618e+00 -3.083062618e+00 2.08 -4.774015263e+00 -4.774015263e+00 -4.164617991e+00 -4.164617991e+00 -4.684546259e+00 -4.684546259e+00 -3.318401722e+00 -3.318401722e+00 2.10 -4.802615933e+00 -4.802615933e+00 -4.273911725e+00 -4.273911725e+00 -4.658305327e+00 -4.658305327e+00 -3.529300391e+00 -3.529300391e+00 2.12 -4.823258064e+00 -4.823258064e+00 -4.369281702e+00 -4.369281702e+00 -4.628761576e+00 -4.628761576e+00 -3.715561521e+00 -3.715561521e+00 2.14 -4.835340310e+00 -4.835340310e+00 -4.451719661e+00 -4.451719661e+00 -4.596198570e+00 -4.596198570e+00 -3.877121672e+00 -3.877121672e+00 2.16 -4.838527136e+00 -4.838527136e+00 -4.522153685e+00 -4.522153685e+00 -4.560881707e+00 -4.560881707e+00 -4.014123188e+00 -4.014123188e+00 2.18 -4.832861108e+00 -4.832861108e+00 -4.581452264e+00 -4.581452264e+00 -4.523059332e+00 -4.523059332e+00 -4.127049854e+00 -4.127049854e+00 2.20 -4.818747284e+00 -4.818747284e+00 -4.630428078e+00 -4.630428078e+00 -4.482963774e+00 -4.482963774e+00 -4.216992353e+00 -4.216992353e+00 2.22 -4.796907719e+00 -4.796907719e+00 -4.669841534e+00 -4.669841534e+00 -4.440812311e+00 -4.440812311e+00 -4.285114965e+00 -4.285114965e+00 2.24 -4.768312569e+00 -4.768312569e+00 -4.700404063e+00 -4.700404063e+00 -4.396808089e+00 -4.396808089e+00 -4.339077009e+00 -4.339077009e+00 2.26 -4.734095882e+00 -4.734095882e+00 -4.722781205e+00 -4.722781205e+00 -4.351140961e+00 -4.351140961e+00 -4.383206219e+00 -4.383206219e+00 2.28 -4.695465049e+00 -4.695465049e+00 -4.737595489e+00 -4.737595489e+00 -4.303988299e+00 -4.303988299e+00 -4.418278299e+00 -4.418278299e+00 2.30 -4.653612783e+00 -4.653612783e+00 -4.745429132e+00 -4.745429132e+00 -4.255515736e+00 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