# 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 = CFe # 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 4.213904408e+02 4.213904408e+02 nan nan 0.76 nan nan nan nan 3.561701236e+02 3.561701236e+02 nan nan 0.78 nan nan nan nan 2.985651664e+02 2.985651664e+02 nan nan 0.80 nan nan nan nan 2.476028458e+02 2.476028458e+02 nan nan 0.82 nan nan nan nan 2.025368156e+02 2.025368156e+02 nan nan 0.84 nan nan nan nan 1.653630204e+02 1.653630204e+02 nan nan 0.86 4.019053648e+02 4.019053648e+02 nan nan 1.374211254e+02 1.374211254e+02 nan nan 0.88 3.460152574e+02 3.460152574e+02 nan nan 1.160382566e+02 1.160382566e+02 nan nan 0.90 2.958010370e+02 2.958010370e+02 nan nan 9.929987042e+01 9.929987042e+01 nan nan 0.92 2.507144284e+02 2.507144284e+02 nan nan 8.590278759e+01 8.590278759e+01 nan nan 0.94 2.101678933e+02 2.101678933e+02 nan nan 7.499510563e+01 7.499510563e+01 nan nan 0.96 1.744037251e+02 1.744037251e+02 3.592124111e+02 3.592124111e+02 6.600251809e+01 6.600251809e+01 4.143944026e+02 4.143944026e+02 0.98 1.462613482e+02 1.462613482e+02 3.120422844e+02 3.120422844e+02 5.842994659e+01 5.842994659e+01 3.640921180e+02 3.640921180e+02 1.00 1.242750406e+02 1.242750406e+02 2.688623165e+02 2.688623165e+02 5.192572717e+01 5.192572717e+01 3.180348907e+02 3.180348907e+02 1.02 1.068108633e+02 1.068108633e+02 2.292703337e+02 2.292703337e+02 4.624076864e+01 4.624076864e+01 2.758674713e+02 2.758674713e+02 1.04 9.270045544e+01 9.270045544e+01 1.929212428e+02 1.929212428e+02 4.116604475e+01 4.116604475e+01 2.373234626e+02 2.373234626e+02 1.06 8.106019794e+01 8.106019794e+01 1.628228275e+02 1.628228275e+02 3.674813690e+01 3.674813690e+01 2.020706671e+02 2.020706671e+02 1.08 7.139872216e+01 7.139872216e+01 1.390515916e+02 1.390515916e+02 3.287633922e+01 3.287633922e+01 1.724794496e+02 1.724794496e+02 1.10 6.320466723e+01 6.320466723e+01 1.200573366e+02 1.200573366e+02 2.949974901e+01 2.949974901e+01 1.488360527e+02 1.488360527e+02 1.12 5.613973498e+01 5.613973498e+01 1.046929133e+02 1.046929133e+02 2.656256019e+01 2.656256019e+01 1.296368037e+02 1.296368037e+02 1.14 4.994122622e+01 4.994122622e+01 9.207868509e+01 9.207868509e+01 2.399985214e+01 2.399985214e+01 1.137381436e+02 1.137381436e+02 1.16 4.443478242e+01 4.443478242e+01 8.155838086e+01 8.155838086e+01 2.175403455e+01 2.175403455e+01 1.004337843e+02 1.004337843e+02 1.18 3.945069376e+01 3.945069376e+01 7.257619382e+01 7.257619382e+01 1.974043762e+01 1.974043762e+01 8.909463696e+01 8.909463696e+01 1.20 3.507156743e+01 3.507156743e+01 6.492719560e+01 6.492719560e+01 1.800822297e+01 1.800822297e+01 7.935962420e+01 7.935962420e+01 1.22 3.118818967e+01 3.118818967e+01 5.826606223e+01 5.826606223e+01 1.652741669e+01 1.652741669e+01 7.091815917e+01 7.091815917e+01 1.24 2.777856971e+01 2.777856971e+01 5.239522158e+01 5.239522158e+01 5.444833901e+00 5.444833901e+00 6.353459662e+01 6.353459662e+01 1.26 2.480386801e+01 2.480386801e+01 4.719220234e+01 4.719220234e+01 -7.627963404e+03 -7.627963404e+03 5.704359256e+01 5.704359256e+01 1.28 2.220756744e+01 2.220756744e+01 4.251575253e+01 4.251575253e+01 -4.094627943e+04 -4.094627943e+04 5.131994135e+01 5.131994135e+01 1.30 1.993729337e+01 1.993729337e+01 3.826664343e+01 3.826664343e+01 -1.024054788e+05 -1.024054788e+05 4.622162733e+01 4.622162733e+01 1.32 1.794601728e+01 1.794601728e+01 3.438340612e+01 3.438340612e+01 -1.838550658e+05 -1.838550658e+05 4.172207952e+01 4.172207952e+01 1.34 1.619104965e+01 1.619104965e+01 3.082511937e+01 3.082511937e+01 -2.732691111e+05 -2.732691111e+05 3.765670327e+01 3.765670327e+01 1.36 1.463457424e+01 1.463457424e+01 2.757071037e+01 2.757071037e+01 -3.595778185e+05 -3.595778185e+05 3.403387566e+01 3.403387566e+01 1.38 1.325090846e+01 1.325090846e+01 2.460584871e+01 2.460584871e+01 -4.353418222e+05 -4.353418222e+05 3.076454823e+01 3.076454823e+01 1.40 1.204243958e+01 1.204243958e+01 2.185919938e+01 2.185919938e+01 -4.969700802e+05 -4.969700802e+05 2.780121048e+01 2.780121048e+01 1.42 1.106647529e+01 1.106647529e+01 1.943343605e+01 1.943343605e+01 -5.442784151e+05 -5.442784151e+05 2.509232581e+01 2.509232581e+01 1.44 -2.183254506e+02 -2.183254506e+02 1.726689880e+01 1.726689880e+01 -5.796872975e+05 -5.796872975e+05 2.260278693e+01 2.260278693e+01 1.46 -8.598883108e+03 -8.598883108e+03 1.535465055e+01 1.535465055e+01 -6.073837895e+05 -6.073837895e+05 2.032176281e+01 2.032176281e+01 1.48 -3.519146397e+04 -3.519146397e+04 1.367303255e+01 1.367303255e+01 -6.325522682e+05 -6.325522682e+05 1.824099423e+01 1.824099423e+01 1.50 -8.019268039e+04 -8.019268039e+04 1.219691184e+01 1.219691184e+01 -6.584582594e+05 -6.584582594e+05 1.635308628e+01 1.635308628e+01 1.52 -1.380702581e+05 -1.380702581e+05 1.090270575e+01 1.090270575e+01 -6.849178375e+05 -6.849178375e+05 1.464335173e+01 1.464335173e+01 1.54 -2.012456670e+05 -2.012456670e+05 9.767388209e+00 9.767388209e+00 -7.112229437e+05 -7.112229437e+05 1.309831994e+01 1.309831994e+01 1.56 -2.628945933e+05 -2.628945933e+05 8.768569791e+00 8.768569791e+00 -7.371682500e+05 -7.371682500e+05 1.172777636e+01 1.172777636e+01 1.58 -3.180163866e+05 -3.180163866e+05 7.884615659e+00 7.884615659e+00 -7.625985952e+05 -7.625985952e+05 1.050390348e+01 1.050390348e+01 1.60 -3.637534550e+05 -3.637534550e+05 7.097792354e+00 7.097792354e+00 -7.873522007e+05 -7.873522007e+05 9.409438723e+00 9.409438723e+00 1.62 -3.992592405e+05 -3.992592405e+05 6.399448208e+00 6.399448208e+00 -8.112615734e+05 -8.112615734e+05 8.412808841e+00 8.412808841e+00 1.64 -4.253233500e+05 -4.253233500e+05 5.809494073e+00 5.809494073e+00 -8.341545270e+05 -8.341545270e+05 7.540387602e+00 7.540387602e+00 1.66 -4.439166820e+05 -4.439166820e+05 5.392892777e+00 5.392892777e+00 -8.558553453e+05 -8.558553453e+05 6.759961555e+00 6.759961555e+00 1.68 -4.577743813e+05 -4.577743813e+05 -2.424407786e+02 -2.424407786e+02 -8.761860576e+05 -8.761860576e+05 6.062407718e+00 6.062407718e+00 1.70 -4.700852328e+05 -4.700852328e+05 -4.082768952e+03 -4.082768952e+03 -8.949678255e+05 -8.949678255e+05 5.442237082e+00 5.442237082e+00 1.72 -4.836495468e+05 -4.836495468e+05 -1.540932828e+04 -1.540932828e+04 -9.120224492e+05 -9.120224492e+05 4.897175394e+00 4.897175394e+00 1.74 -4.993189932e+05 -4.993189932e+05 -3.594503607e+04 -3.594503607e+04 -9.271739811e+05 -9.271739811e+05 4.431360726e+00 4.431360726e+00 1.76 -5.170111888e+05 -5.170111888e+05 -6.576084760e+04 -6.576084760e+04 -9.402504421e+05 -9.402504421e+05 4.076776264e+00 4.076776264e+00 1.78 -5.365597393e+05 -5.365597393e+05 -1.037704331e+05 -1.037704331e+05 -9.510856302e+05 -9.510856302e+05 -5.086908968e+00 -5.086908968e+00 1.80 -5.577815142e+05 -5.577815142e+05 -1.481369871e+05 -1.481369871e+05 -9.595210128e+05 -9.595210128e+05 -1.055239328e+03 -1.055239328e+03 1.82 -5.804715546e+05 -5.804715546e+05 -1.966244334e+05 -1.966244334e+05 -9.654398350e+05 -9.654398350e+05 -5.472617309e+03 -5.472617309e+03 1.84 -6.043987262e+05 -6.043987262e+05 -2.470655061e+05 -2.470655061e+05 -9.689666893e+05 -9.689666893e+05 -1.461844454e+04 -1.461844454e+04 1.86 -6.293021653e+05 -6.293021653e+05 -2.974963500e+05 -2.974963500e+05 -9.701581137e+05 -9.701581137e+05 -2.892578285e+04 -2.892578285e+04 1.88 -6.548886146e+05 -6.548886146e+05 -3.462272760e+05 -3.462272760e+05 -9.690330272e+05 -9.690330272e+05 -4.816103889e+04 -4.816103889e+04 1.90 -6.808307417e+05 -6.808307417e+05 -3.919185014e+05 -3.919185014e+05 -9.656213864e+05 -9.656213864e+05 -7.163919726e+04 -7.163919726e+04 1.92 -7.067665383e+05 -7.067665383e+05 -4.336024303e+05 -4.336024303e+05 -9.599638031e+05 -9.599638031e+05 -9.839765899e+04 -9.839765899e+04 1.94 -7.322999000e+05 -7.322999000e+05 -4.706766551e+05 -4.706766551e+05 -9.521110971e+05 -9.521110971e+05 -1.273330916e+05 -1.273330916e+05 1.96 -7.570024799e+05 -7.570024799e+05 -5.028768893e+05 -5.028768893e+05 -9.421238146e+05 -9.421238146e+05 -1.573070657e+05 -1.573070657e+05 1.98 -7.804169017e+05 -7.804169017e+05 -5.302383931e+05 -5.302383931e+05 -9.300731559e+05 -9.300731559e+05 -1.872257346e+05 -1.872257346e+05 2.00 -8.020614009e+05 -8.020614009e+05 -5.530530169e+05 -5.530530169e+05 -9.160442991e+05 -9.160442991e+05 -2.161337635e+05 -2.161337635e+05 2.02 -8.214359430e+05 -8.214359430e+05 -5.718192109e+05 -5.718192109e+05 -9.001314522e+05 -9.001314522e+05 -2.432829428e+05 -2.432829428e+05 2.04 -8.380366741e+05 -8.380366741e+05 -5.871959147e+05 -5.871959147e+05 -8.824358612e+05 -8.824358612e+05 -2.681054227e+05 -2.681054227e+05 2.06 -8.516293661e+05 -8.516293661e+05 -5.999625170e+05 -5.999625170e+05 -8.630651003e+05 -8.630651003e+05 -2.901631841e+05 -2.901631841e+05 2.08 -8.623541516e+05 -8.623541516e+05 -6.109860604e+05 -6.109860604e+05 -8.421323561e+05 -8.421323561e+05 -3.091573727e+05 -3.091573727e+05 2.10 -8.704046215e+05 -8.704046215e+05 -6.210160049e+05 -6.210160049e+05 -8.197557062e+05 -8.197557062e+05 -3.249362530e+05 -3.249362530e+05 2.12 -8.759608076e+05 -8.759608076e+05 -6.302199881e+05 -6.302199881e+05 -7.960573951e+05 -7.960573951e+05 -3.374785775e+05 -3.374785775e+05 2.14 -8.790682762e+05 -8.790682762e+05 -6.384943073e+05 -6.384943073e+05 -7.711631130e+05 -7.711631130e+05 -3.468377152e+05 -3.468377152e+05 2.16 -8.797489261e+05 -8.797489261e+05 -6.456937009e+05 -6.456937009e+05 -7.452012765e+05 -7.452012765e+05 -3.531439334e+05 -3.531439334e+05 2.18 -8.780382996e+05 -8.780382996e+05 -6.516729348e+05 -6.516729348e+05 -7.183023179e+05 -7.183023179e+05 -3.566023841e+05 -3.566023841e+05 2.20 -8.739848809e+05 -8.739848809e+05 -6.562883323e+05 -6.562883323e+05 -6.905979816e+05 -6.905979816e+05 -3.574769214e+05 -3.574769214e+05 2.22 -8.676493494e+05 -8.676493494e+05 -6.593994654e+05 -6.593994654e+05 -6.622206335e+05 -6.622206335e+05 -3.560750372e+05 -3.560750372e+05 2.24 -8.591037921e+05 -8.591037921e+05 -6.608709985e+05 -6.608709985e+05 -6.333025831e+05 -6.333025831e+05 -3.527329774e+05 -3.527329774e+05 2.26 -8.484308833e+05 -8.484308833e+05 -6.605746735e+05 -6.605746735e+05 -6.039754217e+05 -6.039754217e+05 -3.478027602e+05 -3.478027602e+05 2.28 -8.357235622e+05 -8.357235622e+05 -6.583914220e+05 -6.583914220e+05 -5.743693777e+05 -5.743693777e+05 -3.416412478e+05 -3.416412478e+05 2.30 -8.210867669e+05 -8.210867669e+05 -6.542135851e+05 -6.542135851e+05 -5.446126924e+05 -5.446126924e+05 -3.346012313e+05 -3.346012313e+05 2.32 -8.046343823e+05 -8.046343823e+05 -6.479472204e+05 -6.479472204e+05 -5.148310159e+05 -5.148310159e+05 -3.270225805e+05 -3.270225805e+05 2.34 -7.864870548e+05 -7.864870548e+05 -6.395144695e+05 -6.395144695e+05 -4.851468260e+05 -4.851468260e+05 -3.191258137e+05 -3.191258137e+05 2.36 -7.667712196e+05 -7.667712196e+05 -6.288559556e+05 -6.288559556e+05 -4.556788709e+05 -4.556788709e+05 -3.109700173e+05 -3.109700173e+05 2.38 -7.456181370e+05 -7.456181370e+05 -6.159356399e+05 -6.159356399e+05 -4.265426017e+05 -4.265426017e+05 -3.026006100e+05 -3.026006100e+05 2.40 -7.231629394e+05 -7.231629394e+05 -6.008659641e+05 -6.008659641e+05 -3.978961718e+05 -3.978961718e+05 -2.940618213e+05 -2.940618213e+05 2.42 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