# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2007--Mendelev-M-I-Han-S-Son-W-et-al--V-Fe # implementation = 2007--Mendelev-M-I--V-Fe--LAMMPS--ipr1 # composition = FeV # 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 4.396868571e+04 4.396868571e+04 nan nan 0.76 nan nan nan nan 3.972719788e+04 3.972719788e+04 nan nan 0.78 nan nan nan nan 3.591722343e+04 3.591722343e+04 nan nan 0.80 nan nan nan nan 3.248484544e+04 3.248484544e+04 nan nan 0.82 nan nan nan nan 2.938559833e+04 2.938559833e+04 nan nan 0.84 nan nan nan nan 2.657980104e+04 2.657980104e+04 nan nan 0.86 4.262019093e+04 4.262019093e+04 nan nan 2.403006207e+04 2.403006207e+04 nan nan 0.88 3.902491521e+04 3.902491521e+04 nan nan 2.170688559e+04 2.170688559e+04 nan nan 0.90 3.574791906e+04 3.574791906e+04 nan nan 1.958744771e+04 1.958744771e+04 nan nan 0.92 3.275401026e+04 3.275401026e+04 nan nan 1.765041279e+04 1.765041279e+04 nan nan 0.94 3.001357810e+04 3.001357810e+04 nan nan 1.587630314e+04 1.587630314e+04 nan nan 0.96 2.749864765e+04 2.749864765e+04 3.897597839e+04 3.897597839e+04 1.424741452e+04 1.424741452e+04 4.150434010e+04 4.150434010e+04 0.98 2.518274855e+04 2.518274855e+04 3.593856747e+04 3.593856747e+04 1.274949548e+04 1.274949548e+04 3.831307030e+04 3.831307030e+04 1.00 2.304473949e+04 2.304473949e+04 3.313848832e+04 3.313848832e+04 1.137070661e+04 1.137070661e+04 3.537633636e+04 3.537633636e+04 1.02 2.106910518e+04 2.106910518e+04 3.055543871e+04 3.055543871e+04 1.010095293e+04 1.010095293e+04 3.267005577e+04 3.267005577e+04 1.04 1.924197282e+04 1.924197282e+04 2.816995992e+04 2.816995992e+04 8.930461800e+03 8.930461800e+03 3.017193733e+04 3.017193733e+04 1.06 1.755039062e+04 1.755039062e+04 2.596358131e+04 2.596358131e+04 7.849802447e+03 7.849802447e+03 2.786205763e+04 2.786205763e+04 1.08 1.598196674e+04 1.598196674e+04 2.391891258e+04 2.391891258e+04 6.850335802e+03 6.850335802e+03 2.572395424e+04 2.572395424e+04 1.10 1.452673825e+04 1.452673825e+04 2.202188254e+04 2.202188254e+04 5.925238726e+03 5.925238726e+03 2.374328544e+04 2.374328544e+04 1.12 1.317633616e+04 1.317633616e+04 2.026114554e+04 2.026114554e+04 5.068999829e+03 5.068999829e+03 2.190651635e+04 2.190651635e+04 1.14 1.192263235e+04 1.192263235e+04 1.862600767e+04 1.862600767e+04 4.276289970e+03 4.276289970e+03 2.020090150e+04 2.020090150e+04 1.16 1.075835299e+04 1.075835299e+04 1.710610455e+04 1.710610455e+04 3.542007223e+03 3.542007223e+03 1.861466244e+04 1.861466244e+04 1.18 9.676670263e+03 9.676670263e+03 1.569207406e+04 1.569207406e+04 2.863339682e+03 2.863339682e+03 1.713640579e+04 1.713640579e+04 1.20 8.670970631e+03 8.670970631e+03 1.437565291e+04 1.437565291e+04 2.293753677e+03 2.293753677e+03 1.575611151e+04 1.575611151e+04 1.22 7.734738886e+03 7.734738886e+03 1.314879764e+04 1.314879764e+04 1.837793410e+03 1.837793410e+03 1.446550077e+04 1.446550077e+04 1.24 6.862501701e+03 6.862501701e+03 1.200416105e+04 1.200416105e+04 1.469845309e+03 1.469845309e+03 1.325724964e+04 1.325724964e+04 1.26 6.049507289e+03 6.049507289e+03 1.093509941e+04 1.093509941e+04 1.171370060e+03 1.171370060e+03 1.212522544e+04 1.212522544e+04 1.28 5.291026059e+03 5.291026059e+03 9.935412453e+03 9.935412453e+03 9.355784168e+02 9.355784168e+02 1.106412087e+04 1.106412087e+04 1.30 4.582488929e+03 4.582488929e+03 8.999810406e+03 8.999810406e+03 7.501788128e+02 7.501788128e+02 1.006916547e+04 1.006916547e+04 1.32 3.919690146e+03 3.919690146e+03 8.124103793e+03 8.124103793e+03 6.039416976e+02 6.039416976e+02 9.135812310e+03 9.135812310e+03 1.34 3.299165977e+03 3.299165977e+03 7.304283601e+03 7.304283601e+03 4.882001792e+02 4.882001792e+02 8.259655667e+03 8.259655667e+03 1.36 2.724611198e+03 2.724611198e+03 6.536390983e+03 6.536390983e+03 3.962387397e+02 3.962387397e+02 7.436377429e+03 7.436377429e+03 1.38 2.241741237e+03 2.241741237e+03 5.816478174e+03 5.816478174e+03 3.228434117e+02 3.228434117e+02 6.661956172e+03 6.661956172e+03 1.40 1.842808775e+03 1.842808775e+03 5.140583576e+03 5.140583576e+03 2.639522813e+02 2.639522813e+02 5.932620790e+03 5.932620790e+03 1.42 1.510962031e+03 1.510962031e+03 4.504809728e+03 4.504809728e+03 2.164126343e+02 2.164126343e+02 5.244950308e+03 5.244950308e+03 1.44 1.232955937e+03 1.232955937e+03 3.905803687e+03 3.905803687e+03 1.778339920e+02 1.778339920e+02 4.596076812e+03 4.596076812e+03 1.46 1.003652756e+03 1.003652756e+03 3.340640138e+03 3.340640138e+03 1.463938835e+02 1.463938835e+02 3.983333157e+03 3.983333157e+03 1.48 8.179472177e+02 8.179472177e+02 2.808550315e+03 2.808550315e+03 1.206553970e+02 1.206553970e+02 3.404150752e+03 3.404150752e+03 1.50 6.673618420e+02 6.673618420e+02 2.346717258e+03 2.346717258e+03 9.950022338e+01 9.950022338e+01 2.857148246e+03 2.857148246e+03 1.52 5.450993622e+02 5.450993622e+02 1.957771355e+03 1.957771355e+03 8.206090628e+01 8.206090628e+01 2.379612164e+03 2.379612164e+03 1.54 4.456918172e+02 4.456918172e+02 1.628709907e+03 1.628709907e+03 6.764828559e+01 6.764828559e+01 1.979044047e+03 1.979044047e+03 1.56 3.647303880e+02 3.647303880e+02 1.349128864e+03 1.349128864e+03 5.571211685e+01 5.571211685e+01 1.641640541e+03 1.641640541e+03 1.58 2.986683536e+02 2.986683536e+02 1.112069921e+03 1.112069921e+03 4.580970896e+01 4.580970896e+01 1.356236644e+03 1.356236644e+03 1.60 2.446684112e+02 2.446684112e+02 9.160497682e+02 9.160497682e+02 3.758460765e+01 3.758460765e+01 1.114432447e+03 1.114432447e+03 1.62 2.004464125e+02 2.004464125e+02 7.542768277e+02 7.542768277e+02 3.074822853e+01 3.074822853e+01 9.145116280e+02 9.145116280e+02 1.64 1.641652688e+02 1.641652688e+02 6.206142013e+02 6.206142013e+02 2.506567565e+01 2.506567565e+01 7.502190029e+02 7.502190029e+02 1.66 1.343463886e+02 1.343463886e+02 5.100737823e+02 5.100737823e+02 2.034202599e+01 2.034202599e+01 6.151177344e+02 6.151177344e+02 1.68 1.097973292e+02 1.097973292e+02 4.185813903e+02 4.185813903e+02 1.641239116e+01 1.641239116e+01 5.040084392e+02 5.040084392e+02 1.70 8.955762242e+01 8.955762242e+01 3.428742839e+02 3.428742839e+02 1.314080672e+01 1.314080672e+01 4.126218260e+02 4.126218260e+02 1.72 7.285655305e+01 7.285655305e+01 2.803215501e+02 2.803215501e+02 1.041477083e+01 1.041477083e+01 3.374473183e+02 3.374473183e+02 1.74 5.907401919e+01 5.907401919e+01 2.287121850e+02 2.287121850e+02 8.140252374e+00 8.140252374e+00 2.756030641e+02 2.756030641e+02 1.76 4.770214103e+01 4.770214103e+01 1.861941606e+02 1.861941606e+02 6.243005367e+00 6.243005367e+00 2.247225117e+02 2.247225117e+02 1.78 3.831958052e+01 3.831958052e+01 1.512167782e+02 1.512167782e+02 4.662250973e+00 4.662250973e+00 1.828628655e+02 1.828628655e+02 1.80 3.058306136e+01 3.058306136e+01 1.224783108e+02 1.224783108e+02 3.347125948e+00 3.347125948e+00 1.484324131e+02 1.484324131e+02 1.82 2.421294655e+01 2.421294655e+01 9.889439198e+01 9.889439198e+01 2.251741964e+00 2.251741964e+00 1.201257757e+02 1.201257757e+02 1.84 1.897801802e+01 1.897801802e+01 7.956444391e+01 7.956444391e+01 1.337211671e+00 1.337211671e+00 9.688909966e+01 9.688909966e+01 1.86 1.468471529e+01 1.468471529e+01 6.374174219e+01 6.374174219e+01 5.719282845e-01 5.719282845e-01 7.785363578e+01 7.785363578e+01 1.88 1.116811002e+01 1.116811002e+01 5.080815632e+01 5.080815632e+01 -6.879079095e-02 -6.879079095e-02 6.229349647e+01 6.229349647e+01 1.90 8.291077121e+00 8.291077121e+00 4.025253279e+01 4.025253279e+01 -6.046540046e-01 -6.046540046e-01 4.960356704e+01 4.960356704e+01 1.92 5.939642733e+00 5.939642733e+00 3.165353372e+01 3.165353372e+01 -1.051247109e+00 -1.051247109e+00 3.927694326e+01 3.927694326e+01 1.94 4.018668461e+00 4.018668461e+00 2.466171248e+01 2.466171248e+01 -1.420975252e+00 -1.420975252e+00 3.088893558e+01 3.088893558e+01 1.96 2.448123260e+00 2.448123260e+00 1.898736295e+01 1.898736295e+01 -1.724110421e+00 -1.724110421e+00 2.408686446e+01 2.408686446e+01 1.98 1.161474793e+00 1.161474793e+00 1.439008881e+01 1.439008881e+01 -1.970256882e+00 -1.970256882e+00 1.858049212e+01 1.858049212e+01 2.00 1.044291289e-01 1.044291289e-01 1.067065255e+01 1.067065255e+01 -2.168677712e+00 -2.168677712e+00 1.412643856e+01 1.412643856e+01 2.02 -7.622688949e-01 -7.622688949e-01 7.669417875e+00 7.669417875e+00 -2.325783808e+00 -2.325783808e+00 1.052814671e+01 1.052814671e+01 2.04 -1.469868231e+00 -1.469868231e+00 5.255834311e+00 5.255834311e+00 -2.447563021e+00 -2.447563021e+00 7.624059858e+00 7.624059858e+00 2.06 -2.045819920e+00 -2.045819920e+00 3.320179438e+00 3.320179438e+00 -2.540229248e+00 -2.540229248e+00 5.279495821e+00 5.279495821e+00 2.08 -2.514037941e+00 -2.514037941e+00 1.772841315e+00 1.772841315e+00 -2.609024394e+00 -2.609024394e+00 3.386223532e+00 3.386223532e+00 2.10 -2.895981745e+00 -2.895981745e+00 5.399975523e-01 5.399975523e-01 -2.658639992e+00 -2.658639992e+00 1.857436469e+00 1.857436469e+00 2.12 -3.208730867e+00 -3.208730867e+00 -4.404248926e-01 -4.404248926e-01 -2.693216385e+00 -2.693216385e+00 6.235455028e-01 6.235455028e-01 2.14 -3.465207805e+00 -3.465207805e+00 -1.217551150e+00 -1.217551150e+00 -2.715324533e+00 -2.715324533e+00 -3.712801040e-01 -3.712801040e-01 2.16 -3.674101350e+00 -3.674101350e+00 -1.830567453e+00 -1.830567453e+00 -2.726603788e+00 -2.726603788e+00 -1.174077522e+00 -1.174077522e+00 2.18 -3.841240476e+00 -3.841240476e+00 -2.314279938e+00 -2.314279938e+00 -2.729624888e+00 -2.729624888e+00 -1.823780145e+00 -1.823780145e+00 2.20 -3.970875859e+00 -3.970875859e+00 -2.697356737e+00 -2.697356737e+00 -2.726876812e+00 -2.726876812e+00 -2.351810544e+00 -2.351810544e+00 2.22 -4.067203549e+00 -4.067203549e+00 -3.002785459e+00 -3.002785459e+00 -2.720474148e+00 -2.720474148e+00 -2.783363341e+00 -2.783363341e+00 2.24 -4.134986256e+00 -4.134986256e+00 -3.249338626e+00 -3.249338626e+00 -2.712215114e+00 -2.712215114e+00 -3.138107646e+00 -3.138107646e+00 2.26 -4.178374130e+00 -4.178374130e+00 -3.452015508e+00 -3.452015508e+00 -2.703557159e+00 -2.703557159e+00 -3.430469246e+00 -3.430469246e+00 2.28 -4.200980952e+00 -4.200980952e+00 -3.622788235e+00 -3.622788235e+00 -2.695642660e+00 -2.695642660e+00 -3.671203730e+00 -3.671203730e+00 2.30 -4.206264706e+00 -4.206264706e+00 -3.771393834e+00 -3.771393834e+00 -2.689606043e+00 -2.689606043e+00 -3.868600846e+00 -3.868600846e+00 2.32 -4.197463177e+00 -4.197463177e+00 -3.905237570e+00 -3.905237570e+00 -2.686412955e+00 -2.686412955e+00 -4.028634751e+00 -4.028634751e+00 2.34 -4.177571013e+00 -4.177571013e+00 -4.029491349e+00 -4.029491349e+00 -2.686653561e+00 -2.686653561e+00 -4.157006574e+00 -4.157006574e+00 2.36 -4.149023654e+00 -4.149023654e+00 -4.147515536e+00 -4.147515536e+00 -2.690545842e+00 -2.690545842e+00 -4.260010832e+00 -4.260010832e+00 2.38 -4.113560503e+00 -4.113560503e+00 -4.261532684e+00 -4.261532684e+00 -2.697962928e+00 -2.697962928e+00 -4.342766580e+00 -4.342766580e+00 2.40 -4.072372890e+00 -4.072372890e+00 -4.372539908e+00 -4.372539908e+00 -2.708425264e+00 -2.708425264e+00 -4.409290172e+00 -4.409290172e+00 2.42 -4.025792011e+00 -4.025792011e+00 -4.480364467e+00 -4.480364467e+00 -2.721031247e+00 -2.721031247e+00 -4.462663273e+00 -4.462663273e+00 2.44 -3.974332724e+00 -3.974332724e+00 -4.584326851e+00 -4.584326851e+00 -2.734785195e+00 -2.734785195e+00 -4.505588501e+00 -4.505588501e+00 2.46 -3.918344108e+00 -3.918344108e+00 -4.682289229e+00 -4.682289229e+00 -2.748420817e+00 -2.748420817e+00 -4.539832040e+00 -4.539832040e+00 2.48 -3.857822993e+00 -3.857822993e+00 -4.770848731e+00 -4.770848731e+00 -2.760366035e+00 -2.760366035e+00 -4.565736489e+00 -4.565736489e+00 2.50 -3.792212585e+00 -3.792212585e+00 -4.845717843e+00 -4.845717843e+00 -2.768744447e+00 -2.768744447e+00 -4.582424302e+00 -4.582424302e+00 2.52 -3.720852977e+00 -3.720852977e+00 -4.902602652e+00 -4.902602652e+00 -2.771721109e+00 -2.771721109e+00 -4.589059902e+00 -4.589059902e+00 2.54 -3.645103917e+00 -3.645103917e+00 -4.940431115e+00 -4.940431115e+00 -2.768781181e+00 -2.768781181e+00 -4.587494939e+00 -4.587494939e+00 2.56 -3.566586438e+00 -3.566586438e+00 -4.959449442e+00 -4.959449442e+00 -2.759691037e+00 -2.759691037e+00 -4.579920375e+00 -4.579920375e+00 2.58 -3.486582594e+00 -3.486582594e+00 -4.960086269e+00 -4.960086269e+00 -2.744290093e+00 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