# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Co-Ti-Mn # implementation = 2025--Sharifi-H--Co-Ti-Mn--LAMMPS--ipr1 # composition = CoTi # 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 2025-07-01 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 6.813629645e+01 6.813629645e+01 nan nan 0.80 nan nan nan nan 6.357976624e+01 6.357976624e+01 nan nan 0.82 nan nan nan nan 5.937983921e+01 5.937983921e+01 nan nan 0.84 nan nan nan nan 5.550185393e+01 5.550185393e+01 nan nan 0.86 nan nan nan nan 5.191520775e+01 5.191520775e+01 nan nan 0.88 nan nan nan nan 4.859280900e+01 4.859280900e+01 nan nan 0.90 7.785087779e+01 7.785087779e+01 nan nan 4.551061219e+01 4.551061219e+01 nan nan 0.92 7.333225817e+01 7.333225817e+01 nan nan 4.264722215e+01 4.264722215e+01 nan nan 0.94 6.911859585e+01 6.911859585e+01 nan nan 3.998355526e+01 3.998355526e+01 nan nan 0.96 6.518415720e+01 6.518415720e+01 nan nan 3.750254954e+01 3.750254954e+01 nan nan 0.98 6.150596538e+01 6.150596538e+01 1.426460809e+02 1.426460809e+02 3.518897847e+01 3.518897847e+01 nan nan 1.00 5.825289037e+01 5.825289037e+01 1.352050802e+02 1.352050802e+02 3.315551113e+01 3.315551113e+01 2.077920467e+02 2.077920467e+02 1.02 5.674427031e+01 5.674427031e+01 1.303157002e+02 1.303157002e+02 3.228179314e+01 3.228179314e+01 1.973349011e+02 1.973349011e+02 1.04 5.665408066e+01 5.665408066e+01 1.275218912e+02 1.275218912e+02 3.235055946e+01 3.235055946e+01 1.888467675e+02 1.888467675e+02 1.06 5.741768113e+01 5.741768113e+01 1.260490101e+02 1.260490101e+02 3.298546577e+01 3.298546577e+01 1.816833959e+02 1.816833959e+02 1.08 5.861428870e+01 5.861428870e+01 1.253151399e+02 1.253151399e+02 3.390607052e+01 3.390607052e+01 1.754342118e+02 1.754342118e+02 1.10 5.993753768e+01 5.993753768e+01 1.248926289e+02 1.248926289e+02 3.490820838e+01 3.490820838e+01 1.697843750e+02 1.697843750e+02 1.12 6.117127607e+01 6.117127607e+01 1.244762215e+02 1.244762215e+02 3.584785453e+01 3.584785453e+01 1.644974349e+02 1.644974349e+02 1.14 6.216981675e+01 6.216981675e+01 1.238568623e+02 1.238568623e+02 3.662795881e+01 3.662795881e+01 1.594007679e+02 1.594007679e+02 1.16 6.284186885e+01 6.284186885e+01 1.229002335e+02 1.229002335e+02 3.718773338e+01 3.718773338e+01 1.543730888e+02 1.543730888e+02 1.18 6.313755237e+01 6.313755237e+01 1.215292946e+02 1.215292946e+02 3.749399585e+01 3.749399585e+01 1.493338706e+02 1.493338706e+02 1.20 6.303794756e+01 6.303794756e+01 1.197101421e+02 1.197101421e+02 3.753420224e+01 3.753420224e+01 1.442344390e+02 1.442344390e+02 1.22 6.254673794e+01 6.254673794e+01 1.174406315e+02 1.174406315e+02 3.731087570e+01 3.731087570e+01 1.390505449e+02 1.390505449e+02 1.24 6.168358618e+01 6.168358618e+01 1.147413050e+02 1.147413050e+02 3.683719051e+01 3.683719051e+01 1.337762354e+02 1.337762354e+02 1.26 6.047892255e+01 6.047892255e+01 1.116482103e+02 1.116482103e+02 3.613349769e+01 3.613349769e+01 1.284188392e+02 1.284188392e+02 1.28 5.896989278e+01 5.896989278e+01 1.082072838e+02 1.082072838e+02 3.522462371e+01 3.522462371e+01 1.229949130e+02 1.229949130e+02 1.30 5.719724963e+01 5.719724963e+01 1.044700140e+02 1.044700140e+02 3.413779817e+01 3.413779817e+01 1.175270055e+02 1.175270055e+02 1.32 5.520300621e+01 5.520300621e+01 1.004901455e+02 1.004901455e+02 3.290108942e+01 3.290108942e+01 1.120411102e+02 1.120411102e+02 1.34 5.302870500e+01 5.302870500e+01 9.632122835e+01 9.632122835e+01 3.154225062e+01 3.154225062e+01 1.065646972e+02 1.065646972e+02 1.36 5.071417716e+01 5.071417716e+01 9.201484539e+01 9.201484539e+01 3.008789265e+01 3.008789265e+01 1.011252249e+02 1.011252249e+02 1.38 4.829669194e+01 4.829669194e+01 8.761938128e+01 8.761938128e+01 2.856291705e+01 2.856291705e+01 9.574904661e+01 9.574904661e+01 1.40 4.581041149e+01 4.581041149e+01 8.317921861e+01 8.317921861e+01 2.699015266e+01 2.699015266e+01 9.046063965e+01 9.046063965e+01 1.42 4.328608252e+01 4.328608252e+01 7.873426694e+01 7.873426694e+01 2.539015009e+01 2.539015009e+01 8.528209284e+01 8.528209284e+01 1.44 4.075091003e+01 4.075091003e+01 7.431974959e+01 7.431974959e+01 2.378109752e+01 2.378109752e+01 8.023280168e+01 8.023280168e+01 1.46 3.822856594e+01 3.822856594e+01 6.996618271e+01 6.996618271e+01 2.217882654e+01 2.217882654e+01 7.532932356e+01 7.532932356e+01 1.48 3.573929738e+01 3.573929738e+01 6.569949761e+01 6.569949761e+01 2.059688435e+01 2.059688435e+01 7.058535747e+01 7.058535747e+01 1.50 3.330010521e+01 3.330010521e+01 6.154126523e+01 6.154126523e+01 1.904665284e+01 1.904665284e+01 6.601181697e+01 6.601181697e+01 1.52 3.092496858e+01 3.092496858e+01 5.750898840e+01 5.750898840e+01 1.753749829e+01 1.753749829e+01 6.161696948e+01 6.161696948e+01 1.54 2.862509853e+01 2.862509853e+01 5.361643831e+01 5.361643831e+01 1.607694051e+01 1.607694051e+01 5.740662303e+01 5.740662303e+01 1.56 2.640920588e+01 2.640920588e+01 4.987401354e+01 4.987401354e+01 1.467083142e+01 1.467083142e+01 5.338434241e+01 5.338434241e+01 1.58 2.428377212e+01 2.428377212e+01 4.628910621e+01 4.628910621e+01 1.332353570e+01 1.332353570e+01 4.955168139e+01 4.955168139e+01 1.60 2.225331655e+01 2.225331655e+01 4.286646486e+01 4.286646486e+01 1.203810892e+01 1.203810892e+01 4.590842191e+01 4.590842191e+01 1.62 2.032065255e+01 2.032065255e+01 3.960854399e+01 3.960854399e+01 1.081646840e+01 1.081646840e+01 4.245281084e+01 4.245281084e+01 1.64 1.848712946e+01 1.848712946e+01 3.651583501e+01 3.651583501e+01 9.659554483e+00 9.659554483e+00 3.918178904e+01 3.918178904e+01 1.66 1.675285763e+01 1.675285763e+01 3.358717493e+01 3.358717493e+01 8.567480635e+00 8.567480635e+00 3.609120878e+01 3.609120878e+01 1.68 1.511691449e+01 1.511691449e+01 3.082002935e+01 3.082002935e+01 7.539670806e+00 7.539670806e+00 3.317603584e+01 3.317603584e+01 1.70 1.357753145e+01 1.357753145e+01 2.821074959e+01 2.821074959e+01 6.574984077e+00 6.574984077e+00 3.043053516e+01 3.043053516e+01 1.72 1.213226139e+01 1.213226139e+01 2.575480313e+01 2.575480313e+01 5.671826354e+00 5.671826354e+00 2.784843871e+01 2.784843871e+01 1.74 1.077812709e+01 1.077812709e+01 2.344697798e+01 2.344697798e+01 4.828249338e+00 4.828249338e+00 2.542309528e+01 2.542309528e+01 1.76 9.511751705e+00 9.511751705e+00 2.128156190e+01 2.128156190e+01 4.042037510e+00 4.042037510e+00 2.314760281e+01 2.314760281e+01 1.78 8.329471967e+00 8.329471967e+00 1.925249224e+01 1.925249224e+01 3.310783664e+00 3.310783664e+00 2.101492354e+01 2.101492354e+01 1.80 7.227435611e+00 7.227435611e+00 1.735347962e+01 1.735347962e+01 2.631953848e+00 2.631953848e+00 1.901798286e+01 1.901798286e+01 1.82 6.201684204e+00 6.201684204e+00 1.557812300e+01 1.557812300e+01 2.002942621e+00 2.002942621e+00 1.714975312e+01 1.714975312e+01 1.84 5.248222699e+00 5.248222699e+00 1.392000806e+01 1.392000806e+01 1.421119434e+00 1.421119434e+00 1.540332342e+01 1.540332342e+01 1.86 4.363077091e+00 4.363077091e+00 1.237278818e+01 1.237278818e+01 8.838670950e-01 8.838670950e-01 1.377195679e+01 1.377195679e+01 1.88 3.542341435e+00 3.542341435e+00 1.093025054e+01 1.093025054e+01 3.886131285e-01 3.886131285e-01 1.224913591e+01 1.224913591e+01 1.90 2.782215472e+00 2.782215472e+00 9.586368628e+00 9.586368628e+00 -6.714511839e-02 -6.714511839e-02 1.082859866e+01 1.082859866e+01 1.92 2.079034033e+00 2.079034033e+00 8.335343013e+00 8.335343013e+00 -4.858208573e-01 -4.858208573e-01 9.504364693e+00 9.504364693e+00 1.94 1.429289250e+00 1.429289250e+00 7.171631666e+00 7.171631666e+00 -8.697230317e-01 -8.697230317e-01 8.270754173e+00 8.270754173e+00 1.96 8.296466464e-01 8.296466464e-01 6.089971532e+00 6.089971532e+00 -1.221045577e+00 -1.221045577e+00 7.122398785e+00 7.122398785e+00 1.98 2.769559065e-01 2.769559065e-01 5.085392454e+00 5.085392454e+00 -1.541860223e+00 -1.541860223e+00 6.054232278e+00 6.054232278e+00 2.00 -2.317431042e-01 -2.317431042e-01 4.153224283e+00 4.153224283e+00 -1.834112466e+00 -1.834112466e+00 5.061472587e+00 5.061472587e+00 2.02 -6.992258376e-01 -6.992258376e-01 3.289086182e+00 3.289086182e+00 -2.099625223e+00 -2.099625223e+00 4.139612592e+00 4.139612592e+00 2.04 -1.128101482e+00 -1.128101482e+00 2.488853833e+00 2.488853833e+00 -2.340111094e+00 -2.340111094e+00 3.284397067e+00 3.284397067e+00 2.06 -1.520824773e+00 -1.520824773e+00 1.748639812e+00 1.748639812e+00 -2.557180228e+00 -2.557180228e+00 2.491807783e+00 2.491807783e+00 2.08 -1.879705173e+00 -1.879705173e+00 1.064779855e+00 1.064779855e+00 -2.752346432e+00 -2.752346432e+00 1.758051894e+00 1.758051894e+00 2.10 -2.206915497e+00 -2.206915497e+00 4.338199617e-01 4.338199617e-01 -2.927032909e+00 -2.927032909e+00 1.079550745e+00 1.079550745e+00 2.12 -2.504499975e+00 -2.504499975e+00 -1.474956776e-01 -1.474956776e-01 -3.082577629e+00 -3.082577629e+00 4.529291619e-01 4.529291619e-01 2.14 -2.774381831e+00 -2.774381831e+00 -6.822360470e-01 -6.822360470e-01 -3.220238367e+00 -3.220238367e+00 -1.249948681e-01 -1.249948681e-01 2.16 -3.018370400e+00 -3.018370400e+00 -1.173294004e+00 -1.173294004e+00 -3.341197451e+00 -3.341197451e+00 -6.572201173e-01 -6.572201173e-01 2.18 -3.238167791e+00 -3.238167791e+00 -1.623396273e+00 -1.623396273e+00 -3.446566193e+00 -3.446566193e+00 -1.146571604e+00 -1.146571604e+00 2.20 -3.435375167e+00 -3.435375167e+00 -2.035112665e+00 -2.035112665e+00 -3.537389075e+00 -3.537389075e+00 -1.595709724e+00 -1.595709724e+00 2.22 -3.611498634e+00 -3.611498634e+00 -2.410865185e+00 -2.410865185e+00 -3.614647671e+00 -3.614647671e+00 -2.007138989e+00 -2.007138989e+00 2.24 -3.767954767e+00 -3.767954767e+00 -2.752936546e+00 -2.752936546e+00 -3.679264333e+00 -3.679264333e+00 -2.383216869e+00 -2.383216869e+00 2.26 -3.906075823e+00 -3.906075823e+00 -3.063478057e+00 -3.063478057e+00 -3.732105669e+00 -3.732105669e+00 -2.726164535e+00 -2.726164535e+00 2.28 -4.027114631e+00 -4.027114631e+00 -3.344517029e+00 -3.344517029e+00 -3.773985801e+00 -3.773985801e+00 -3.038076022e+00 -3.038076022e+00 2.30 -4.132249185e+00 -4.132249185e+00 -3.597963755e+00 -3.597963755e+00 -3.805669434e+00 -3.805669434e+00 -3.320925426e+00 -3.320925426e+00 2.32 -4.222586982e+00 -4.222586982e+00 -3.825618100e+00 -3.825618100e+00 -3.827874760e+00 -3.827874760e+00 -3.576573641e+00 -3.576573641e+00 2.34 -4.299169088e+00 -4.299169088e+00 -4.029175695e+00 -4.029175695e+00 -3.841276168e+00 -3.841276168e+00 -3.806774694e+00 -3.806774694e+00 2.36 -4.362973974e+00 -4.362973974e+00 -4.210233790e+00 -4.210233790e+00 -3.846506819e+00 -3.846506819e+00 -4.013181716e+00 -4.013181716e+00 2.38 -4.414921124e+00 -4.414921124e+00 -4.370296770e+00 -4.370296770e+00 -3.844161062e+00 -3.844161062e+00 -4.197352591e+00 -4.197352591e+00 2.40 -4.455874430e+00 -4.455874430e+00 -4.510781352e+00 -4.510781352e+00 -3.834796709e+00 -3.834796709e+00 -4.360755259e+00 -4.360755259e+00 2.42 -4.486645395e+00 -4.486645395e+00 -4.633021494e+00 -4.633021494e+00 -3.818937194e+00 -3.818937194e+00 -4.504772703e+00 -4.504772703e+00 2.44 -4.507996148e+00 -4.507996148e+00 -4.738273025e+00 -4.738273025e+00 -3.797073596e+00 -3.797073596e+00 -4.630707169e+00 -4.630707169e+00 2.46 -4.520642275e+00 -4.520642275e+00 -4.827718008e+00 -4.827718008e+00 -3.769666552e+00 -3.769666552e+00 -4.739784799e+00 -4.739784799e+00 2.48 -4.525255520e+00 -4.525255520e+00 -4.902468888e+00 -4.902468888e+00 -3.737148081e+00 -3.737148081e+00 -4.833160420e+00 -4.833160420e+00 2.50 -4.522504318e+00 -4.522504318e+00 -4.963623066e+00 -4.963623066e+00 -3.699948633e+00 -3.699948633e+00 -4.911971395e+00 -4.911971395e+00 2.52 -4.513213468e+00 -4.513213468e+00 -5.012476309e+00 -5.012476309e+00 -3.658603568e+00 -3.658603568e+00 -4.977547753e+00 -4.977547753e+00 2.54 -4.498193463e+00 -4.498193463e+00 -5.050297408e+00 -5.050297408e+00 -3.613639407e+00 -3.613639407e+00 -5.031188827e+00 -5.031188827e+00 2.56 -4.478168698e+00 -4.478168698e+00 -5.078260323e+00 -5.078260323e+00 -3.565526007e+00 -3.565526007e+00 -5.074069611e+00 -5.074069611e+00 2.58 -4.453785719e+00 -4.453785719e+00 -5.097445073e+00 -5.097445073e+00 -3.514682084e+00 -3.514682084e+00 -5.107252112e+00 -5.107252112e+00 2.60 -4.425620819e+00 -4.425620819e+00 -5.108821358e+00 -5.108821358e+00 -3.461480214e+00 -3.461480214e+00 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