# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Fe-Mn # implementation = 2025--Sharifi-H--Cr-Fe-Mn--LAMMPS--ipr1 # composition = CrFe2Mn # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 4.627181093e+02 4.627181093e+02 1.00 4.207600183e+02 4.207600183e+02 1.02 3.813367296e+02 3.813367296e+02 1.04 3.446466426e+02 3.446466426e+02 1.06 3.107645788e+02 3.107645788e+02 1.08 2.796759823e+02 2.796759823e+02 1.10 2.513031547e+02 2.513031547e+02 1.12 2.255252903e+02 2.255252903e+02 1.14 2.021937214e+02 2.021937214e+02 1.16 1.811434557e+02 1.811434557e+02 1.18 1.622018073e+02 1.622018073e+02 1.20 1.451947592e+02 1.451947592e+02 1.22 1.299515644e+02 1.299515644e+02 1.24 1.163079798e+02 1.163079798e+02 1.26 1.041084400e+02 1.041084400e+02 1.28 9.320741584e+01 9.320741584e+01 1.30 8.347015257e+01 8.347015257e+01 1.32 7.477293933e+01 7.477293933e+01 1.34 6.700301296e+01 6.700301296e+01 1.36 6.005819096e+01 6.005819096e+01 1.38 5.384638968e+01 5.384638968e+01 1.40 4.828503349e+01 4.828503349e+01 1.42 4.330038710e+01 4.330038710e+01 1.44 3.882685572e+01 3.882685572e+01 1.46 3.480627633e+01 3.480627633e+01 1.48 3.118721991e+01 3.118721991e+01 1.50 2.792431970e+01 2.792431970e+01 1.52 2.497763693e+01 2.497763693e+01 1.54 2.231208017e+01 2.231208017e+01 1.56 1.989686435e+01 1.989686435e+01 1.58 1.770498507e+01 1.770498507e+01 1.60 1.571275793e+01 1.571275793e+01 1.62 1.389941540e+01 1.389941540e+01 1.64 1.224674489e+01 1.224674489e+01 1.66 1.073876546e+01 1.073876546e+01 1.68 9.361443691e+00 9.361443691e+00 1.70 8.102443517e+00 8.102443517e+00 1.72 6.950901572e+00 6.950901572e+00 1.74 5.897188352e+00 5.897188352e+00 1.76 4.932711219e+00 4.932711219e+00 1.78 4.049784321e+00 4.049784321e+00 1.80 3.241518016e+00 3.241518016e+00 1.82 2.501718673e+00 2.501718673e+00 1.84 1.824802310e+00 1.824802310e+00 1.86 1.205720437e+00 1.205720437e+00 1.88 6.398966641e-01 6.398966641e-01 1.90 1.231751151e-01 1.231751151e-01 1.92 -3.482517815e-01 -3.482517815e-01 1.94 -7.779377264e-01 -7.779377264e-01 1.96 -1.169159039e+00 -1.169159039e+00 1.98 -1.524926641e+00 -1.524926641e+00 2.00 -1.848008449e+00 -1.848008449e+00 2.02 -2.140949875e+00 -2.140949875e+00 2.04 -2.406092499e+00 -2.406092499e+00 2.06 -2.645591188e+00 -2.645591188e+00 2.08 -2.861429729e+00 -2.861429729e+00 2.10 -3.055435103e+00 -3.055435103e+00 2.12 -3.229290558e+00 -3.229290558e+00 2.14 -3.384547207e+00 -3.384547207e+00 2.16 -3.522633788e+00 -3.522633788e+00 2.18 -3.644868085e+00 -3.644868085e+00 2.20 -3.752466523e+00 -3.752466523e+00 2.22 -3.846542860e+00 -3.846542860e+00 2.24 -3.928080487e+00 -3.928080487e+00 2.26 -3.997981448e+00 -3.997981448e+00 2.28 -4.057088351e+00 -4.057088351e+00 2.30 -4.106188236e+00 -4.106188236e+00 2.32 -4.146016101e+00 -4.146016101e+00 2.34 -4.177258158e+00 -4.177258158e+00 2.36 -4.200554838e+00 -4.200554838e+00 2.38 -4.216503612e+00 -4.216503612e+00 2.40 -4.225661661e+00 -4.225661661e+00 2.42 -4.228548458e+00 -4.228548458e+00 2.44 -4.225648283e+00 -4.225648283e+00 2.46 -4.217412691e+00 -4.217412691e+00 2.48 -4.204262911e+00 -4.204262911e+00 2.50 -4.186592155e+00 -4.186592155e+00 2.52 -4.164767776e+00 -4.164767776e+00 2.54 -4.139133249e+00 -4.139133249e+00 2.56 -4.110009942e+00 -4.110009942e+00 2.58 -4.077698664e+00 -4.077698664e+00 2.60 -4.042481021e+00 -4.042481021e+00 2.62 -4.004620598e+00 -4.004620598e+00 2.64 -3.964364008e+00 -3.964364008e+00 2.66 -3.921941854e+00 -3.921941854e+00 2.68 -3.877569626e+00 -3.877569626e+00 2.70 -3.831448555e+00 -3.831448555e+00 2.72 -3.783766440e+00 -3.783766440e+00 2.74 -3.734698450e+00 -3.734698450e+00 2.76 -3.684407895e+00 -3.684407895e+00 2.78 -3.633046959e+00 -3.633046959e+00 2.80 -3.580757405e+00 -3.580757405e+00 2.82 -3.527671229e+00 -3.527671229e+00 2.84 -3.473911284e+00 -3.473911284e+00 2.86 -3.419591858e+00 -3.419591858e+00 2.88 -3.364819220e+00 -3.364819220e+00 2.90 -3.309692131e+00 -3.309692131e+00 2.92 -3.254302317e+00 -3.254302317e+00 2.94 -3.198734923e+00 -3.198734923e+00 2.96 -3.143068924e+00 -3.143068924e+00 2.98 -3.087377526e+00 -3.087377526e+00 3.00 -3.031728526e+00 -3.031728526e+00 3.02 -2.976184661e+00 -2.976184661e+00 3.04 -2.920803929e+00 -2.920803929e+00 3.06 -2.865639892e+00 -2.865639892e+00 3.08 -2.810741961e+00 -2.810741961e+00 3.10 -2.756155661e+00 -2.756155661e+00 3.12 -2.701922878e+00 -2.701922878e+00 3.14 -2.648082096e+00 -2.648082096e+00 3.16 -2.594668614e+00 -2.594668614e+00 3.18 -2.541714753e+00 -2.541714753e+00 3.20 -2.489250044e+00 -2.489250044e+00 3.22 -2.437301415e+00 -2.437301415e+00 3.24 -2.385893353e+00 -2.385893353e+00 3.26 -2.335048067e+00 -2.335048067e+00 3.28 -2.284785631e+00 -2.284785631e+00 3.30 -2.235124130e+00 -2.235124130e+00 3.32 -2.186079780e+00 -2.186079780e+00 3.34 -2.137667056e+00 -2.137667056e+00 3.36 -2.089898805e+00 -2.089898805e+00 3.38 -2.042786348e+00 -2.042786348e+00 3.40 -1.996339580e+00 -1.996339580e+00 3.42 -1.950567067e+00 -1.950567067e+00 3.44 -1.905476124e+00 -1.905476124e+00 3.46 -1.861072903e+00 -1.861072903e+00 3.48 -1.817362463e+00 -1.817362463e+00 3.50 -1.774348843e+00 -1.774348843e+00 3.52 -1.732035127e+00 -1.732035127e+00 3.54 -1.690423501e+00 -1.690423501e+00 3.56 -1.649515317e+00 -1.649515317e+00 3.58 -1.609311140e+00 -1.609311140e+00 3.60 -1.569810801e+00 -1.569810801e+00 3.62 -1.531013440e+00 -1.531013440e+00 3.64 -1.492917556e+00 -1.492917556e+00 3.66 -1.455521039e+00 -1.455521039e+00 3.68 -1.418821216e+00 -1.418821216e+00 3.70 -1.382814881e+00 -1.382814881e+00 3.72 -1.347498333e+00 -1.347498333e+00 3.74 -1.312867405e+00 -1.312867405e+00 3.76 -1.278917495e+00 -1.278917495e+00 3.78 -1.245643595e+00 -1.245643595e+00 3.80 -1.213040315e+00 -1.213040315e+00 3.82 -1.181101914e+00 -1.181101914e+00 3.84 -1.149822317e+00 -1.149822317e+00 3.86 -1.119195145e+00 -1.119195145e+00 3.88 -1.089213731e+00 -1.089213731e+00 3.90 -1.059871146e+00 -1.059871146e+00 3.92 -1.031160217e+00 -1.031160217e+00 3.94 -1.003073543e+00 -1.003073543e+00 3.96 -9.756035212e-01 -9.756035212e-01 3.98 -9.487423570e-01 -9.487423570e-01 4.00 -9.224820853e-01 -9.224820853e-01 4.02 -8.968145857e-01 -8.968145857e-01 4.04 -8.717315984e-01 -8.717315984e-01 4.06 -8.472247389e-01 -8.472247389e-01 4.08 -8.232855134e-01 -8.232855134e-01 4.10 -7.999053319e-01 -7.999053319e-01 4.12 -7.770755223e-01 -7.770755223e-01 4.14 -7.547873426e-01 -7.547873426e-01 4.16 -7.330319942e-01 -7.330319942e-01 4.18 -7.118006329e-01 -7.118006329e-01 4.20 -6.910843805e-01 -6.910843805e-01 4.22 -6.708743361e-01 -6.708743361e-01 4.24 -6.511615857e-01 -6.511615857e-01 4.26 -6.312888606e-01 -6.312888606e-01 4.28 -5.982138310e-01 -5.982138310e-01 4.30 -5.267460843e-01 -5.267460843e-01 4.32 -4.899024452e-01 -4.899024452e-01 4.34 -4.753297070e-01 -4.753297070e-01 4.36 -4.643212166e-01 -4.643212166e-01 4.38 -4.535416738e-01 -4.535416738e-01 4.40 -4.429872315e-01 -4.429872315e-01 4.42 -4.326540680e-01 -4.326540680e-01 4.44 -4.225383895e-01 -4.225383895e-01 4.46 -4.126364318e-01 -4.126364318e-01 4.48 -4.029444619e-01 -4.029444619e-01 4.50 -3.934587796e-01 -3.934587796e-01 4.52 -3.841757188e-01 -3.841757188e-01 4.54 -3.750916491e-01 -3.750916491e-01 4.56 -3.662029768e-01 -3.662029768e-01 4.58 -3.575061458e-01 -3.575061458e-01 4.60 -3.489976391e-01 -3.489976391e-01 4.62 -3.406739790e-01 -3.406739790e-01 4.64 -3.325317286e-01 -3.325317286e-01 4.66 -3.245674920e-01 -3.245674920e-01 4.68 -3.167779151e-01 -3.167779151e-01 4.70 -3.091596861e-01 -3.091596861e-01 4.72 -3.017095361e-01 -3.017095361e-01 4.74 -2.944242393e-01 -2.944242393e-01 4.76 -2.873006136e-01 -2.873006136e-01 4.78 -2.803355205e-01 -2.803355205e-01 4.80 -2.735258658e-01 -2.735258658e-01 4.82 -2.668685993e-01 -2.668685993e-01 4.84 -2.603607151e-01 -2.603607151e-01 4.86 -2.539992519e-01 -2.539992519e-01 4.88 -2.477812925e-01 -2.477812925e-01 4.90 -2.417039644e-01 -2.417039644e-01 4.92 -2.352404879e-01 -2.352404879e-01 4.94 -2.218287353e-01 -2.218287353e-01 4.96 -1.846047372e-01 -1.846047372e-01 4.98 -1.015072164e-01 -1.015072164e-01 5.00 -6.651524345e-23 -6.643312275e-23 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00