# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C # implementation = 2019--Aslam-I--Fe-Mn-Si-C--LAMMPS--ipr1 # composition = FeMn # 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 6.465477323e+02 6.465477323e+02 nan nan 0.80 nan nan nan nan 5.930450516e+02 5.930450516e+02 nan nan 0.82 nan nan nan nan 5.445979923e+02 5.445979923e+02 nan nan 0.84 nan nan nan nan 5.006577594e+02 5.006577594e+02 nan nan 0.86 nan nan nan nan 4.607439146e+02 4.607439146e+02 nan nan 0.88 nan nan nan nan 4.244346899e+02 4.244346899e+02 nan nan 0.90 5.562507737e+02 5.562507737e+02 nan nan 3.913588430e+02 3.913588430e+02 nan nan 0.92 5.130934359e+02 5.130934359e+02 nan nan 3.611887845e+02 3.611887845e+02 nan nan 0.94 4.737274658e+02 4.737274658e+02 nan nan 3.336347431e+02 3.336347431e+02 nan nan 0.96 4.377754904e+02 4.377754904e+02 nan nan 3.084398132e+02 3.084398132e+02 nan nan 0.98 4.049026306e+02 4.049026306e+02 5.462813693e+02 5.462813693e+02 2.853757298e+02 2.853757298e+02 nan nan 1.00 3.748110978e+02 3.748110978e+02 5.059610681e+02 5.059610681e+02 2.642392484e+02 2.642392484e+02 7.557418241e+02 7.557418241e+02 1.02 3.472355693e+02 3.472355693e+02 4.690015775e+02 4.690015775e+02 2.448490449e+02 2.448490449e+02 7.002541246e+02 7.002541246e+02 1.04 3.219392035e+02 3.219392035e+02 4.350869185e+02 4.350869185e+02 2.270430435e+02 2.270430435e+02 6.487452457e+02 6.487452457e+02 1.06 2.987102027e+02 2.987102027e+02 4.039345098e+02 4.039345098e+02 2.106761102e+02 2.106761102e+02 6.010425843e+02 6.010425843e+02 1.08 2.773588440e+02 2.773588440e+02 3.752912089e+02 3.752912089e+02 1.956180586e+02 1.956180586e+02 5.569452266e+02 5.569452266e+02 1.10 2.577148996e+02 2.577148996e+02 3.489298722e+02 3.489298722e+02 1.817519177e+02 1.817519177e+02 5.162366017e+02 5.162366017e+02 1.12 2.396253954e+02 2.396253954e+02 3.246463666e+02 3.246463666e+02 1.689724244e+02 1.689724244e+02 4.786937719e+02 4.786937719e+02 1.14 2.229526593e+02 2.229526593e+02 3.022569666e+02 3.022569666e+02 1.571847105e+02 1.571847105e+02 4.440941379e+02 4.440941379e+02 1.16 2.075726123e+02 2.075726123e+02 2.815960763e+02 2.815960763e+02 1.463031530e+02 1.463031530e+02 4.122201626e+02 4.122201626e+02 1.18 1.933732752e+02 1.933732752e+02 2.625142372e+02 2.625142372e+02 1.362503667e+02 1.362503667e+02 3.828625968e+02 3.828625968e+02 1.20 1.802534567e+02 1.802534567e+02 2.448763800e+02 2.448763800e+02 1.269563211e+02 1.269563211e+02 3.558225698e+02 3.558225698e+02 1.22 1.681215994e+02 1.681215994e+02 2.285602847e+02 2.285602847e+02 1.183575603e+02 1.183575603e+02 3.309128312e+02 3.309128312e+02 1.24 1.568947635e+02 1.568947635e+02 2.134552261e+02 2.134552261e+02 1.103965177e+02 1.103965177e+02 3.079583717e+02 3.079583717e+02 1.26 1.464977294e+02 1.464977294e+02 1.994607769e+02 1.994607769e+02 1.030209089e+02 1.030209089e+02 2.867965836e+02 2.867965836e+02 1.28 1.368622026e+02 1.368622026e+02 1.864857473e+02 1.864857473e+02 9.618319364e+01 9.618319364e+01 2.672770792e+02 2.672770792e+02 1.30 1.279261110e+02 1.279261110e+02 1.744472484e+02 1.744472484e+02 8.984010037e+01 8.984010037e+01 2.492484704e+02 2.492484704e+02 1.32 1.196329795e+02 1.196329795e+02 1.632698577e+02 1.632698577e+02 8.395220190e+01 8.395220190e+01 2.325108555e+02 2.325108555e+02 1.34 1.119313743e+02 1.119313743e+02 1.528848779e+02 1.528848779e+02 7.848353844e+01 7.848353844e+01 2.169403676e+02 2.169403676e+02 1.36 1.047744082e+02 1.047744082e+02 1.432296781e+02 1.432296781e+02 7.340128185e+01 7.340128185e+01 2.024416738e+02 2.024416738e+02 1.38 9.811929903e+01 9.811929903e+01 1.342471040e+02 1.342471040e+02 6.867543495e+01 6.867543495e+01 1.889329960e+02 1.889329960e+02 1.40 9.192697491e+01 9.192697491e+01 1.258849517e+02 1.258849517e+02 6.427856327e+01 6.427856327e+01 1.763428884e+02 1.763428884e+02 1.42 8.616172190e+01 8.616172190e+01 1.180954983e+02 1.180954983e+02 6.018555465e+01 6.018555465e+01 1.646078278e+02 1.646078278e+02 1.44 8.079086725e+01 8.079086725e+01 1.108350787e+02 1.108350787e+02 5.637340334e+01 5.637340334e+01 1.536704294e+02 1.536704294e+02 1.46 7.578449622e+01 7.578449622e+01 1.040637084e+02 1.040637084e+02 5.282101646e+01 5.282101646e+01 1.434781425e+02 1.434781425e+02 1.48 7.111519723e+01 7.111519723e+01 9.774474352e+01 9.774474352e+01 4.950903986e+01 4.950903986e+01 1.339823100e+02 1.339823100e+02 1.50 6.675783262e+01 6.675783262e+01 9.184457505e+01 9.184457505e+01 4.641970110e+01 4.641970110e+01 1.251374985e+02 1.251374985e+02 1.52 6.268933272e+01 6.268933272e+01 8.633235411e+01 8.633235411e+01 4.353666836e+01 4.353666836e+01 1.169010311e+02 1.169010311e+02 1.54 5.888850979e+01 5.888850979e+01 8.117974381e+01 8.117974381e+01 4.084492268e+01 4.084492268e+01 1.092326641e+02 1.092326641e+02 1.56 5.533589028e+01 5.533589028e+01 7.636069557e+01 7.636069557e+01 3.833064277e+01 3.833064277e+01 1.020943683e+02 1.020943683e+02 1.58 5.201356354e+01 5.201356354e+01 7.185124727e+01 7.185124727e+01 3.598110089e+01 3.598110089e+01 9.545017827e+01 9.545017827e+01 1.60 4.890504472e+01 4.890504472e+01 6.762934035e+01 6.762934035e+01 3.378456836e+01 3.378456836e+01 8.926608988e+01 8.926608988e+01 1.62 4.599515085e+01 4.599515085e+01 6.367465457e+01 6.367465457e+01 3.173023016e+01 3.173023016e+01 8.350999454e+01 8.350999454e+01 1.64 4.326988872e+01 4.326988872e+01 5.996845837e+01 5.996845837e+01 2.980810739e+01 2.980810739e+01 7.815162469e+01 7.815162469e+01 1.66 4.071635292e+01 4.071635292e+01 5.649347291e+01 5.649347291e+01 2.800898683e+01 2.800898683e+01 7.316250658e+01 7.316250658e+01 1.68 3.832263367e+01 3.832263367e+01 5.323374903e+01 5.323374903e+01 2.632435699e+01 2.632435699e+01 6.851591542e+01 6.851591542e+01 1.70 3.607773284e+01 3.607773284e+01 5.017455533e+01 5.017455533e+01 2.474635002e+01 2.474635002e+01 6.418682842e+01 6.418682842e+01 1.72 3.397148777e+01 3.397148777e+01 4.730227639e+01 4.730227639e+01 2.326768864e+01 2.326768864e+01 6.015187402e+01 6.015187402e+01 1.74 3.199450197e+01 3.199450197e+01 4.460432038e+01 4.460432038e+01 2.188163801e+01 2.188163801e+01 5.638927626e+01 5.638927626e+01 1.76 3.013808195e+01 3.013808195e+01 4.206903480e+01 4.206903480e+01 2.058196177e+01 2.058196177e+01 5.287879399e+01 5.287879399e+01 1.78 2.839417975e+01 2.839417975e+01 3.968562973e+01 3.968562973e+01 1.936288189e+01 1.936288189e+01 4.960165545e+01 4.960165545e+01 1.80 2.675534059e+01 2.675534059e+01 3.744410797e+01 3.744410797e+01 1.821904211e+01 1.821904211e+01 4.654048848e+01 4.654048848e+01 1.82 2.521465497e+01 2.521465497e+01 3.533520116e+01 3.533520116e+01 1.714547447e+01 1.714547447e+01 4.367924903e+01 4.367924903e+01 1.84 2.376571504e+01 2.376571504e+01 3.335031157e+01 3.335031157e+01 1.613756875e+01 1.613756875e+01 4.100315031e+01 4.100315031e+01 1.86 2.240257481e+01 2.240257481e+01 3.148145890e+01 3.148145890e+01 1.519104451e+01 1.519104451e+01 3.849858323e+01 3.849858323e+01 1.88 2.111971360e+01 2.111971360e+01 2.972123156e+01 2.972123156e+01 1.430192546e+01 1.430192546e+01 3.615304048e+01 3.615304048e+01 1.90 2.010557364e+01 2.010557364e+01 2.832083678e+01 2.832083678e+01 1.359556331e+01 1.359556331e+01 3.421313671e+01 3.421313671e+01 1.92 2.107191750e+01 2.107191750e+01 2.956257706e+01 2.956257706e+01 1.421287488e+01 1.421287488e+01 3.495705269e+01 3.495705269e+01 1.94 2.329804506e+01 2.329804506e+01 3.248547280e+01 3.248547280e+01 1.567315236e+01 1.567315236e+01 3.742012363e+01 3.742012363e+01 1.96 2.582598433e+01 2.582598433e+01 3.581218334e+01 3.581218334e+01 1.733752284e+01 1.733752284e+01 4.032170907e+01 4.032170907e+01 1.98 2.808440517e+01 2.808440517e+01 3.878089187e+01 3.878089187e+01 1.882488984e+01 1.882488984e+01 4.289702186e+01 4.289702186e+01 2.00 2.977009206e+01 2.977009206e+01 4.098726907e+01 4.098726907e+01 1.993291428e+01 1.993291428e+01 4.473906277e+01 4.473906277e+01 2.02 3.075919491e+01 3.075919491e+01 4.226614084e+01 4.226614084e+01 2.057884755e+01 2.057884755e+01 4.568026400e+01 4.568026400e+01 2.04 3.104266906e+01 3.104266906e+01 4.260540824e+01 4.260540824e+01 2.075649071e+01 2.075649071e+01 4.570638532e+01 4.570638532e+01 2.06 3.068022182e+01 3.068022182e+01 4.208464284e+01 4.208464284e+01 2.050549149e+01 2.050549149e+01 4.489508642e+01 4.489508642e+01 2.08 2.976816838e+01 2.976816838e+01 4.083222791e+01 4.083222791e+01 1.988991428e+01 1.988991428e+01 4.337304610e+01 4.337304610e+01 2.10 2.841767116e+01 2.841767116e+01 3.899634416e+01 3.899634416e+01 1.898373233e+01 1.898373233e+01 4.128692474e+01 4.128692474e+01 2.12 2.674060910e+01 2.674060910e+01 3.672612877e+01 3.672612877e+01 1.786140685e+01 1.786140685e+01 3.878450333e+01 3.878450333e+01 2.14 2.484094953e+01 2.484094953e+01 3.416017120e+01 3.416017120e+01 1.659213434e+01 1.659213434e+01 3.600315118e+01 3.600315118e+01 2.16 2.281001771e+01 2.281001771e+01 3.142020584e+01 3.142020584e+01 1.523669254e+01 1.523669254e+01 3.306347472e+01 3.306347472e+01 2.18 2.072444447e+01 2.072444447e+01 2.860837553e+01 2.860837553e+01 1.384607185e+01 1.384607185e+01 3.006656652e+01 3.006656652e+01 2.20 1.864588347e+01 1.864588347e+01 2.580685451e+01 2.580685451e+01 1.246128645e+01 1.246128645e+01 2.709362244e+01 2.709362244e+01 2.22 1.662183087e+01 1.662183087e+01 2.307894134e+01 2.307894134e+01 1.111392057e+01 1.111392057e+01 2.420702930e+01 2.420702930e+01 2.24 1.468708675e+01 1.468708675e+01 2.047100733e+01 2.047100733e+01 9.827102537e+00 9.827102537e+00 2.145230855e+01 2.145230855e+01 2.26 1.286552585e+01 1.286552585e+01 1.801485761e+01 1.801485761e+01 8.616685286e+00 8.616685286e+00 1.886047280e+01 1.886047280e+01 2.28 1.117194627e+01 1.117194627e+01 1.573019599e+01 1.573019599e+01 7.492478807e+00 7.492478807e+00 1.645048658e+01 1.645048658e+01 2.30 9.613854391e+00 9.613854391e+00 1.362700480e+01 1.362700480e+01 6.459440317e+00 6.459440317e+00 1.423164244e+01 1.423164244e+01 2.32 8.193099419e+00 8.193099419e+00 1.170772427e+01 1.170772427e+01 5.518764301e+00 5.518764301e+00 1.220573673e+01 1.220573673e+01 2.34 6.907309009e+00 6.907309009e+00 9.969166724e+00 9.969166724e+00 4.668840253e+00 4.668840253e+00 1.036898058e+01 1.036898058e+01 2.36 5.751111651e+00 5.751111651e+00 8.404146317e+00 8.404146317e+00 3.906068533e+00 3.906068533e+00 8.713626641e+00 8.713626641e+00 2.38 4.717146196e+00 4.717146196e+00 7.002825112e+00 7.002825112e+00 3.225534825e+00 3.225534825e+00 7.229312387e+00 7.229312387e+00 2.40 3.796872309e+00 3.796872309e+00 5.753793634e+00 5.753793634e+00 2.621552549e+00 2.621552549e+00 5.904138122e+00 5.904138122e+00 2.42 2.981203011e+00 2.981203011e+00 4.644914238e+00 4.644914238e+00 2.088087691e+00 2.088087691e+00 4.725509997e+00 4.725509997e+00 2.44 2.260982066e+00 2.260982066e+00 3.663957611e+00 3.663957611e+00 1.619081789e+00 1.619081789e+00 3.680774859e+00 3.680774859e+00 2.46 1.627330819e+00 1.627330819e+00 2.799065194e+00 2.799065194e+00 1.208690435e+00 1.208690435e+00 2.757677310e+00 2.757677310e+00 2.48 1.071887153e+00 1.071887153e+00 2.039067781e+00 2.039067781e+00 8.514541864e-01 8.514541864e-01 1.944676233e+00 1.944676233e+00 2.50 5.869559110e-01 5.869559110e-01 1.373686051e+00 1.373686051e+00 5.424181586e-01 5.424181586e-01 1.231143697e+00 1.231143697e+00 2.52 1.655543723e-01 1.655543723e-01 7.935911911e-01 7.935911911e-01 2.771963752e-01 2.771963752e-01 6.074240642e-01 6.074240642e-01 2.54 -1.986680495e-01 -1.986680495e-01 2.902978087e-01 2.902978087e-01 5.198288707e-02 5.198288707e-02 6.472819883e-02 6.472819883e-02 2.56 -5.115021149e-01 -5.115021149e-01 -1.439325007e-01 -1.439325007e-01 -1.363604415e-01 -1.363604415e-01 -4.049616153e-01 -4.049616153e-01 2.58 -7.782250878e-01 -7.782250878e-01 -5.161529409e-01 -5.161529409e-01 -2.900038994e-01 -2.900038994e-01 -8.089611295e-01 -8.089611295e-01 2.60 -1.003642988e+00 -1.003642988e+00 -8.327878683e-01 -8.327878683e-01 -4.091661032e-01 -4.091661032e-01 -1.153942339e+00 -1.153942339e+00 2.62 -1.192129424e+00 -1.192129424e+00 -1.099684587e+00 -1.099684587e+00 -4.873566835e-01 -4.873566835e-01 -1.445986087e+00 -1.445986087e+00 2.64 -1.347661477e+00 -1.347661477e+00 -1.322161206e+00 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