# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Daramola-A-Bonny-G-Adjanor-G-et-al--Fe-Ni-Cr-Mn # implementation = 2022--Daramola-A--Fe-Ni-Cr-Mn--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 2024-11-27 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 2.402215952e+04 2.402215952e+04 nan nan 0.80 nan nan nan nan 2.133832434e+04 2.133832434e+04 nan nan 0.82 nan nan nan nan 1.894794407e+04 1.894794407e+04 nan nan 0.84 nan nan nan nan 1.680339168e+04 1.680339168e+04 nan nan 0.86 nan nan nan nan 1.487049909e+04 1.487049909e+04 nan nan 0.88 nan nan nan nan 1.312404906e+04 1.312404906e+04 nan nan 0.90 2.408076779e+04 2.408076779e+04 nan nan 1.156960445e+04 1.156960445e+04 nan nan 0.92 2.173202191e+04 2.173202191e+04 nan nan 1.018624909e+04 1.018624909e+04 nan nan 0.94 1.960990053e+04 1.960990053e+04 nan nan 8.935657354e+03 8.935657354e+03 nan nan 0.96 1.767830281e+04 1.767830281e+04 nan nan 7.802531728e+03 7.802531728e+03 nan nan 0.98 1.591475336e+04 1.591475336e+04 nan nan 6.776908935e+03 6.776908935e+03 nan nan 1.00 1.429708730e+04 1.429708730e+04 2.262227990e+04 2.262227990e+04 5.844108140e+03 5.844108140e+03 2.520163503e+04 2.520163503e+04 1.02 1.281760905e+04 1.281760905e+04 2.060110357e+04 2.060110357e+04 4.991221455e+03 4.991221455e+03 2.303718905e+04 2.303718905e+04 1.04 1.148377414e+04 1.148377414e+04 1.875171070e+04 1.875171070e+04 4.211770559e+03 4.211770559e+03 2.104976889e+04 2.104976889e+04 1.06 1.027883543e+04 1.027883543e+04 1.705886420e+04 1.705886420e+04 3.507749761e+03 3.507749761e+03 1.922113592e+04 1.922113592e+04 1.08 9.176365465e+03 9.176365465e+03 1.550779528e+04 1.550779528e+04 2.874209774e+03 2.874209774e+03 1.754182240e+04 1.754182240e+04 1.10 8.164588884e+03 8.164588884e+03 1.408231054e+04 1.408231054e+04 2.297196570e+03 2.297196570e+03 1.600431882e+04 1.600431882e+04 1.12 7.237259030e+03 7.237259030e+03 1.277865216e+04 1.277865216e+04 1.768033370e+03 1.768033370e+03 1.459077209e+04 1.459077209e+04 1.14 6.385904092e+03 6.385904092e+03 1.158540921e+04 1.158540921e+04 1.329659184e+03 1.329659184e+03 1.328874085e+04 1.328874085e+04 1.16 5.600498322e+03 5.600498322e+03 1.048537422e+04 1.048537422e+04 1.005900812e+03 1.005900812e+03 1.208776835e+04 1.208776835e+04 1.18 4.873276015e+03 4.873276015e+03 9.470600457e+03 9.470600457e+03 7.674375089e+02 7.674375089e+02 1.097865052e+04 1.097865052e+04 1.20 4.200609684e+03 4.200609684e+03 8.535245494e+03 8.535245494e+03 5.915349685e+02 5.915349685e+02 9.954540085e+03 9.954540085e+03 1.22 3.584088818e+03 3.584088818e+03 7.670301322e+03 7.670301322e+03 4.600977426e+02 4.600977426e+02 9.006548445e+03 9.006548445e+03 1.24 3.021690551e+03 3.021690551e+03 6.867975458e+03 6.867975458e+03 3.607023425e+02 3.607023425e+02 8.128302077e+03 8.128302077e+03 1.26 2.504198224e+03 2.504198224e+03 6.122557216e+03 6.122557216e+03 2.849700952e+02 2.849700952e+02 7.315326462e+03 7.315326462e+03 1.28 2.024300811e+03 2.024300811e+03 5.428753737e+03 5.428753737e+03 2.268361016e+02 2.268361016e+02 6.560546586e+03 6.560546586e+03 1.30 1.583194215e+03 1.583194215e+03 4.781372966e+03 4.781372966e+03 1.818508614e+02 1.818508614e+02 5.857988381e+03 5.857988381e+03 1.32 1.229501369e+03 1.229501369e+03 4.175803993e+03 4.175803993e+03 1.467878997e+02 1.467878997e+02 5.205349437e+03 5.205349437e+03 1.34 9.572340504e+02 9.572340504e+02 3.609906763e+03 3.609906763e+03 1.194389847e+02 1.194389847e+02 4.599747627e+03 4.599747627e+03 1.36 7.483447057e+02 7.483447057e+02 3.085319261e+03 3.085319261e+03 9.827778347e+01 9.827778347e+01 4.035514112e+03 4.035514112e+03 1.38 5.882084189e+02 5.882084189e+02 2.601878766e+03 2.601878766e+03 8.186162453e+01 8.186162453e+01 3.507421677e+03 3.507421677e+03 1.40 4.644422304e+02 4.644422304e+02 2.153472841e+03 2.153472841e+03 6.881360669e+01 6.881360669e+01 3.012724291e+03 3.012724291e+03 1.42 3.679009389e+02 3.679009389e+02 1.733720283e+03 1.733720283e+03 5.819976595e+01 5.819976595e+01 2.551346607e+03 2.551346607e+03 1.44 2.921918696e+02 2.921918696e+02 1.369325922e+03 1.369325922e+03 4.945717757e+01 4.945717757e+01 2.123707794e+03 2.123707794e+03 1.46 2.325960104e+02 2.325960104e+02 1.082262764e+03 1.082262764e+03 4.218249046e+01 4.218249046e+01 1.726847080e+03 1.726847080e+03 1.48 1.854939556e+02 1.854939556e+02 8.576681193e+02 8.576681193e+02 3.606328500e+01 3.606328500e+01 1.382604987e+03 1.382604987e+03 1.50 1.481096471e+02 1.481096471e+02 6.833059762e+02 6.833059762e+02 3.086014575e+01 3.086014575e+01 1.108256478e+03 1.108256478e+03 1.52 1.183372853e+02 1.183372853e+02 5.472654255e+02 5.472654255e+02 2.639263738e+01 2.639263738e+01 8.891610063e+02 8.891610063e+02 1.54 9.465187901e+01 9.465187901e+01 4.396088099e+02 4.396088099e+02 2.252672920e+01 2.252672920e+01 7.142945037e+02 7.142945037e+02 1.56 7.596252971e+01 7.596252971e+01 3.535519884e+02 3.535519884e+02 1.916184591e+01 1.916184591e+01 5.748882790e+02 5.748882790e+02 1.58 6.131187809e+01 6.131187809e+01 2.844747754e+02 2.844747754e+02 1.622178035e+01 1.622178035e+01 4.634597730e+02 4.634597730e+02 1.60 4.972245982e+01 4.972245982e+01 2.288716768e+02 2.288716768e+02 1.364564066e+01 1.364564066e+01 3.739005163e+02 3.739005163e+02 1.62 4.037944682e+01 4.037944682e+01 1.840384873e+02 1.840384873e+02 1.138368932e+01 1.138368932e+01 3.016670660e+02 3.016670660e+02 1.64 3.274716479e+01 3.274716479e+01 1.479039935e+02 1.479039935e+02 9.395717402e+00 9.395717402e+00 2.434436481e+02 2.434436481e+02 1.66 2.647559694e+01 2.647559694e+01 1.188413329e+02 1.188413329e+02 7.646015905e+00 7.646015905e+00 1.966229973e+02 1.966229973e+02 1.68 2.129798327e+01 2.129798327e+01 9.548697383e+01 9.548697383e+01 6.103708308e+00 6.103708308e+00 1.589484847e+02 1.589484847e+02 1.70 1.700083571e+01 1.700083571e+01 7.666451726e+01 7.666451726e+01 4.747376464e+00 4.747376464e+00 1.284860462e+02 1.284860462e+02 1.72 1.341743812e+01 1.341743812e+01 6.142387162e+01 6.142387162e+01 3.562169534e+00 3.562169534e+00 1.037277044e+02 1.037277044e+02 1.74 1.042271372e+01 1.042271372e+01 4.904189534e+01 4.904189534e+01 2.535982663e+00 2.535982663e+00 8.354854916e+01 8.354854916e+01 1.76 7.917720104e+00 7.917720104e+00 3.897276827e+01 3.897276827e+01 1.657747349e+00 1.657747349e+00 6.708635580e+01 6.708635580e+01 1.78 5.822967905e+00 5.822967905e+00 3.079275721e+01 3.079275721e+01 9.162115814e-01 9.162115814e-01 5.365646948e+01 5.365646948e+01 1.80 4.076571047e+00 4.076571047e+00 2.416037257e+01 2.416037257e+01 2.994847796e-01 2.994847796e-01 4.270927878e+01 4.270927878e+01 1.82 2.631424930e+00 2.631424930e+00 1.879700358e+01 1.879700358e+01 -2.054608094e-01 -2.054608094e-01 3.380511040e+01 3.380511040e+01 1.84 1.448480611e+00 1.448480611e+00 1.447233300e+01 1.447233300e+01 -6.127557395e-01 -6.127557395e-01 2.658820186e+01 2.658820186e+01 1.86 4.932299507e-01 4.932299507e-01 1.099684872e+01 1.099684872e+01 -9.362010184e-01 -9.362010184e-01 2.076096354e+01 2.076096354e+01 1.88 -2.669384808e-01 -2.669384808e-01 8.215731184e+00 8.215731184e+00 -1.189282709e+00 -1.189282709e+00 1.607232521e+01 1.607232521e+01 1.90 -8.655393287e-01 -8.655393287e-01 6.001724572e+00 6.001724572e+00 -1.384159877e+00 -1.384159877e+00 1.231366016e+01 1.231366016e+01 1.92 -1.334626656e+00 -1.334626656e+00 4.246730762e+00 4.246730762e+00 -1.530735622e+00 -1.530735622e+00 9.311501417e+00 9.311501417e+00 1.94 -1.701202815e+00 -1.701202815e+00 2.854999898e+00 2.854999898e+00 -1.639033790e+00 -1.639033790e+00 6.915196452e+00 6.915196452e+00 1.96 -1.986289543e+00 -1.986289543e+00 1.743725036e+00 1.743725036e+00 -1.719077824e+00 -1.719077824e+00 4.996498642e+00 4.996498642e+00 1.98 -2.207365861e+00 -2.207365861e+00 8.448819834e-01 8.448819834e-01 -1.780821304e+00 -1.780821304e+00 3.451489717e+00 3.451489717e+00 2.00 -2.380828989e+00 -2.380828989e+00 1.049658454e-01 1.049658454e-01 -1.833397313e+00 -1.833397313e+00 2.197311817e+00 2.197311817e+00 2.02 -2.521310047e+00 -2.521310047e+00 -5.153520379e-01 -5.153520379e-01 -1.883492550e+00 -1.883492550e+00 1.169288836e+00 1.169288836e+00 2.04 -2.635001842e+00 -2.635001842e+00 -1.040363808e+00 -1.040363808e+00 -1.932942226e+00 -1.932942226e+00 3.241826237e-01 3.241826237e-01 2.06 -2.725674240e+00 -2.725674240e+00 -1.487973575e+00 -1.487973575e+00 -1.982173494e+00 -1.982173494e+00 -3.707592711e-01 -3.707592711e-01 2.08 -2.797420671e+00 -2.797420671e+00 -1.872759212e+00 -1.872759212e+00 -2.031553710e+00 -2.031553710e+00 -9.424793914e-01 -9.424793914e-01 2.10 -2.854025955e+00 -2.854025955e+00 -2.206064742e+00 -2.206064742e+00 -2.081249471e+00 -2.081249471e+00 -1.412958633e+00 -1.412958633e+00 2.12 -2.898978200e+00 -2.898978200e+00 -2.495016542e+00 -2.495016542e+00 -2.130395812e+00 -2.130395812e+00 -1.799581789e+00 -1.799581789e+00 2.14 -2.935529714e+00 -2.935529714e+00 -2.743382382e+00 -2.743382382e+00 -2.176586392e+00 -2.176586392e+00 -2.116702331e+00 -2.116702331e+00 2.16 -2.966745186e+00 -2.966745186e+00 -2.953089338e+00 -2.953089338e+00 -2.216737095e+00 -2.216737095e+00 -2.376660068e+00 -2.376660068e+00 2.18 -2.995395592e+00 -2.995395592e+00 -3.125296696e+00 -3.125296696e+00 -2.247846370e+00 -2.247846370e+00 -2.588806608e+00 -2.588806608e+00 2.20 -3.022636633e+00 -3.022636633e+00 -3.262009555e+00 -3.262009555e+00 -2.267914572e+00 -2.267914572e+00 -2.762106521e+00 -2.762106521e+00 2.22 -3.047988379e+00 -3.047988379e+00 -3.365159127e+00 -3.365159127e+00 -2.275301831e+00 -2.275301831e+00 -2.905871593e+00 -2.905871593e+00 2.24 -3.070645705e+00 -3.070645705e+00 -3.436654989e+00 -3.436654989e+00 -2.268885602e+00 -2.268885602e+00 -3.029538137e+00 -3.029538137e+00 2.26 -3.089782537e+00 -3.089782537e+00 -3.480323385e+00 -3.480323385e+00 -2.249893230e+00 -2.249893230e+00 -3.139936295e+00 -3.139936295e+00 2.28 -3.104522680e+00 -3.104522680e+00 -3.500712685e+00 -3.500712685e+00 -2.220604823e+00 -2.220604823e+00 -3.239402463e+00 -3.239402463e+00 2.30 -3.113946395e+00 -3.113946395e+00 -3.503590670e+00 -3.503590670e+00 -2.184749033e+00 -2.184749033e+00 -3.327513022e+00 -3.327513022e+00 2.32 -3.117458277e+00 -3.117458277e+00 -3.496466861e+00 -3.496466861e+00 -2.147950654e+00 -2.147950654e+00 -3.403136514e+00 -3.403136514e+00 2.34 -3.115503393e+00 -3.115503393e+00 -3.487980987e+00 -3.487980987e+00 -2.117125658e+00 -2.117125658e+00 -3.465254936e+00 -3.465254936e+00 2.36 -3.108715147e+00 -3.108715147e+00 -3.484619649e+00 -3.484619649e+00 -2.097289062e+00 -2.097289062e+00 -3.513701704e+00 -3.513701704e+00 2.38 -3.097682361e+00 -3.097682361e+00 -3.487231615e+00 -3.487231615e+00 -2.088263574e+00 -2.088263574e+00 -3.549683272e+00 -3.549683272e+00 2.40 -3.082899313e+00 -3.082899313e+00 -3.493063327e+00 -3.493063327e+00 -2.086674714e+00 -2.086674714e+00 -3.574240920e+00 -3.574240920e+00 2.42 -3.065117766e+00 -3.065117766e+00 -3.498438155e+00 -3.498438155e+00 -2.088326756e+00 -2.088326756e+00 -3.588340688e+00 -3.588340688e+00 2.44 -3.044969797e+00 -3.044969797e+00 -3.500459698e+00 -3.500459698e+00 -2.089847890e+00 -2.089847890e+00 -3.592766916e+00 -3.592766916e+00 2.46 -3.022263545e+00 -3.022263545e+00 -3.497279488e+00 -3.497279488e+00 -2.089167207e+00 -2.089167207e+00 -3.588038852e+00 -3.588038852e+00 2.48 -2.996136871e+00 -2.996136871e+00 -3.488361144e+00 -3.488361144e+00 -2.085682822e+00 -2.085682822e+00 -3.574598615e+00 -3.574598615e+00 2.50 -2.965659751e+00 -2.965659751e+00 -3.473863645e+00 -3.473863645e+00 -2.079513285e+00 -2.079513285e+00 -3.553219854e+00 -3.553219854e+00 2.52 -2.929855748e+00 -2.929855748e+00 -3.454144917e+00 -3.454144917e+00 -2.070799891e+00 -2.070799891e+00 -3.525066670e+00 -3.525066670e+00 2.54 -2.887691266e+00 -2.887691266e+00 -3.429740405e+00 -3.429740405e+00 -2.059684512e+00 -2.059684512e+00 -3.491361854e+00 -3.491361854e+00 2.56 -2.838071104e+00 -2.838071104e+00 -3.401185178e+00 -3.401185178e+00 -2.046309657e+00 -2.046309657e+00 -3.453457238e+00 -3.453457238e+00 2.58 -2.780068955e+00 -2.780068955e+00 -3.369009345e+00 -3.369009345e+00 -2.030818512e+00 -2.030818512e+00 -3.412839266e+00 -3.412839266e+00 2.60 -2.714188182e+00 -2.714188182e+00 -3.333740799e+00 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