# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Al-Mn # implementation = 2025--Sharifi-H--Cr-Al-Mn--LAMMPS--ipr1 # composition = Al2CrMn # 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 5.873449607e+02 5.873449607e+02 1.00 5.412703231e+02 5.412703231e+02 1.02 4.984308588e+02 4.984308588e+02 1.04 4.585891534e+02 4.585891534e+02 1.06 4.215358741e+02 4.215358741e+02 1.08 3.870870919e+02 3.870870919e+02 1.10 3.550801851e+02 3.550801851e+02 1.12 3.253694717e+02 3.253694717e+02 1.14 2.978222081e+02 2.978222081e+02 1.16 2.723152486e+02 2.723152486e+02 1.18 2.487324608e+02 2.487324608e+02 1.20 2.269628486e+02 2.269628486e+02 1.22 2.068993058e+02 2.068993058e+02 1.24 1.884378849e+02 1.884378849e+02 1.26 1.714774603e+02 1.714774603e+02 1.28 1.559196724e+02 1.559196724e+02 1.30 1.416690591e+02 1.416690591e+02 1.32 1.286332951e+02 1.286332951e+02 1.34 1.167234765e+02 1.167234765e+02 1.36 1.058544024e+02 1.058544024e+02 1.38 9.594484528e+01 9.594484528e+01 1.40 8.691776811e+01 8.691776811e+01 1.42 7.870047745e+01 7.870047745e+01 1.44 7.122471334e+01 7.122471334e+01 1.46 6.442667597e+01 6.442667597e+01 1.48 5.824699582e+01 5.824699582e+01 1.50 5.263065395e+01 5.263065395e+01 1.52 4.752685751e+01 4.752685751e+01 1.54 4.288888865e+01 4.288888865e+01 1.56 3.867392309e+01 3.867392309e+01 1.58 3.484280117e+01 3.484280117e+01 1.60 3.135980026e+01 3.135980026e+01 1.62 2.819240911e+01 2.819240911e+01 1.64 2.531109990e+01 2.531109990e+01 1.66 2.268910197e+01 2.268910197e+01 1.68 2.030218117e+01 2.030218117e+01 1.70 1.812842712e+01 1.812842712e+01 1.72 1.614805057e+01 1.614805057e+01 1.74 1.434319233e+01 1.434319233e+01 1.76 1.269774580e+01 1.269774580e+01 1.78 1.119720596e+01 1.119720596e+01 1.80 9.828504249e+00 9.828504249e+00 1.82 8.579849617e+00 8.579849617e+00 1.84 7.440596474e+00 7.440596474e+00 1.86 6.401097770e+00 6.401097770e+00 1.88 5.452577852e+00 5.452577852e+00 1.90 4.587052573e+00 4.587052573e+00 1.92 3.797259861e+00 3.797259861e+00 1.94 3.076596157e+00 3.076596157e+00 1.96 2.419057530e+00 2.419057530e+00 1.98 1.819183662e+00 1.819183662e+00 2.00 1.272008250e+00 1.272008250e+00 2.02 7.730147510e-01 7.730147510e-01 2.04 3.180951897e-01 3.180951897e-01 2.06 -9.647958941e-02 -9.647958941e-02 2.08 -4.741018527e-01 -4.741018527e-01 2.10 -8.178637323e-01 -8.178637323e-01 2.12 -1.130584531e+00 -1.130584531e+00 2.14 -1.414835568e+00 -1.414835568e+00 2.16 -1.672962820e+00 -1.672962820e+00 2.18 -1.907107547e+00 -1.907107547e+00 2.20 -2.119225045e+00 -2.119225045e+00 2.22 -2.311093766e+00 -2.311093766e+00 2.24 -2.484301533e+00 -2.484301533e+00 2.26 -2.640294618e+00 -2.640294618e+00 2.28 -2.780403229e+00 -2.780403229e+00 2.30 -2.905802620e+00 -2.905802620e+00 2.32 -3.017478615e+00 -3.017478615e+00 2.34 -3.116345426e+00 -3.116345426e+00 2.36 -3.203264770e+00 -3.203264770e+00 2.38 -3.279048795e+00 -3.279048795e+00 2.40 -3.344462847e+00 -3.344462847e+00 2.42 -3.400228114e+00 -3.400228114e+00 2.44 -3.447024181e+00 -3.447024181e+00 2.46 -3.485491514e+00 -3.485491514e+00 2.48 -3.516233839e+00 -3.516233839e+00 2.50 -3.539826380e+00 -3.539826380e+00 2.52 -3.556834042e+00 -3.556834042e+00 2.54 -3.567792034e+00 -3.567792034e+00 2.56 -3.573201538e+00 -3.573201538e+00 2.58 -3.573531848e+00 -3.573531848e+00 2.60 -3.569222240e+00 -3.569222240e+00 2.62 -3.560683685e+00 -3.560683685e+00 2.64 -3.548301580e+00 -3.548301580e+00 2.66 -3.532436722e+00 -3.532436722e+00 2.68 -3.513425157e+00 -3.513425157e+00 2.70 -3.491579279e+00 -3.491579279e+00 2.72 -3.467188932e+00 -3.467188932e+00 2.74 -3.440522474e+00 -3.440522474e+00 2.76 -3.411827822e+00 -3.411827822e+00 2.78 -3.381333503e+00 -3.381333503e+00 2.80 -3.349249710e+00 -3.349249710e+00 2.82 -3.315769384e+00 -3.315769384e+00 2.84 -3.281069305e+00 -3.281069305e+00 2.86 -3.245311186e+00 -3.245311186e+00 2.88 -3.208642751e+00 -3.208642751e+00 2.90 -3.171198772e+00 -3.171198772e+00 2.92 -3.133102033e+00 -3.133102033e+00 2.94 -3.094464229e+00 -3.094464229e+00 2.96 -3.055386760e+00 -3.055386760e+00 2.98 -3.015961447e+00 -3.015961447e+00 3.00 -2.976271172e+00 -2.976271172e+00 3.02 -2.936390450e+00 -2.936390450e+00 3.04 -2.896385959e+00 -2.896385959e+00 3.06 -2.856317051e+00 -2.856317051e+00 3.08 -2.816236236e+00 -2.816236236e+00 3.10 -2.776189680e+00 -2.776189680e+00 3.12 -2.736217690e+00 -2.736217690e+00 3.14 -2.696355214e+00 -2.696355214e+00 3.16 -2.656632336e+00 -2.656632336e+00 3.18 -2.617074765e+00 -2.617074765e+00 3.20 -2.577704320e+00 -2.577704320e+00 3.22 -2.538539396e+00 -2.538539396e+00 3.24 -2.499595415e+00 -2.499595415e+00 3.26 -2.460885256e+00 -2.460885256e+00 3.28 -2.422419658e+00 -2.422419658e+00 3.30 -2.384207611e+00 -2.384207611e+00 3.32 -2.346256702e+00 -2.346256702e+00 3.34 -2.308573453e+00 -2.308573453e+00 3.36 -2.271163620e+00 -2.271163620e+00 3.38 -2.234032463e+00 -2.234032463e+00 3.40 -2.197184989e+00 -2.197184989e+00 3.42 -2.160626149e+00 -2.160626149e+00 3.44 -2.124361016e+00 -2.124361016e+00 3.46 -2.088394909e+00 -2.088394909e+00 3.48 -2.052733493e+00 -2.052733493e+00 3.50 -2.017382833e+00 -2.017382833e+00 3.52 -1.982349416e+00 -1.982349416e+00 3.54 -1.947640145e+00 -1.947640145e+00 3.56 -1.913262297e+00 -1.913262297e+00 3.58 -1.879223463e+00 -1.879223463e+00 3.60 -1.845531465e+00 -1.845531465e+00 3.62 -1.812194266e+00 -1.812194266e+00 3.64 -1.779219866e+00 -1.779219866e+00 3.66 -1.746616196e+00 -1.746616196e+00 3.68 -1.714391021e+00 -1.714391021e+00 3.70 -1.682551836e+00 -1.682551836e+00 3.72 -1.651105782e+00 -1.651105782e+00 3.74 -1.620059566e+00 -1.620059566e+00 3.76 -1.589419396e+00 -1.589419396e+00 3.78 -1.559190924e+00 -1.559190924e+00 3.80 -1.529379209e+00 -1.529379209e+00 3.82 -1.499988686e+00 -1.499988686e+00 3.84 -1.471023150e+00 -1.471023150e+00 3.86 -1.442485748e+00 -1.442485748e+00 3.88 -1.414378982e+00 -1.414378982e+00 3.90 -1.386704718e+00 -1.386704718e+00 3.92 -1.359464205e+00 -1.359464205e+00 3.94 -1.332658093e+00 -1.332658093e+00 3.96 -1.306286464e+00 -1.306286464e+00 3.98 -1.280348859e+00 -1.280348859e+00 4.00 -1.254844305e+00 -1.254844305e+00 4.02 -1.229771357e+00 -1.229771357e+00 4.04 -1.205128122e+00 -1.205128122e+00 4.06 -1.180912296e+00 -1.180912296e+00 4.08 -1.157121198e+00 -1.157121198e+00 4.10 -1.133751799e+00 -1.133751799e+00 4.12 -1.110800756e+00 -1.110800756e+00 4.14 -1.088264436e+00 -1.088264436e+00 4.16 -1.066138951e+00 -1.066138951e+00 4.18 -1.044420180e+00 -1.044420180e+00 4.20 -1.023103795e+00 -1.023103795e+00 4.22 -1.002185285e+00 -1.002185285e+00 4.24 -9.816599771e-01 -9.816599771e-01 4.26 -9.606782412e-01 -9.606782412e-01 4.28 -9.217212465e-01 -9.217212465e-01 4.30 -8.098299609e-01 -8.098299609e-01 4.32 -5.658179326e-01 -5.658179326e-01 4.34 -4.591896489e-01 -4.591896489e-01 4.36 -4.462177043e-01 -4.462177043e-01 4.38 -4.335839118e-01 -4.335839118e-01 4.40 -4.212805310e-01 -4.212805310e-01 4.42 -4.092999355e-01 -4.092999355e-01 4.44 -3.976346156e-01 -3.976346156e-01 4.46 -3.862771811e-01 -3.862771811e-01 4.48 -3.752203631e-01 -3.752203631e-01 4.50 -3.644570164e-01 -3.644570164e-01 4.52 -3.539801200e-01 -3.539801200e-01 4.54 -3.437827788e-01 -3.437827788e-01 4.56 -3.338582243e-01 -3.338582243e-01 4.58 -3.241998144e-01 -3.241998144e-01 4.60 -3.148010344e-01 -3.148010344e-01 4.62 -3.056554966e-01 -3.056554966e-01 4.64 -2.967569397e-01 -2.967569397e-01 4.66 -2.880992291e-01 -2.880992291e-01 4.68 -2.796763554e-01 -2.796763554e-01 4.70 -2.714824344e-01 -2.714824344e-01 4.72 -2.635117055e-01 -2.635117055e-01 4.74 -2.557585312e-01 -2.557585312e-01 4.76 -2.482173953e-01 -2.482173953e-01 4.78 -2.408829023e-01 -2.408829023e-01 4.80 -2.337497753e-01 -2.337497753e-01 4.82 -2.268128551e-01 -2.268128551e-01 4.84 -2.200670985e-01 -2.200670985e-01 4.86 -2.135075765e-01 -2.135075765e-01 4.88 -2.071294729e-01 -2.071294729e-01 4.90 -2.009280824e-01 -2.009280824e-01 4.92 -1.946809554e-01 -1.946809554e-01 4.94 -1.856481238e-01 -1.856481238e-01 4.96 -1.648642276e-01 -1.648642276e-01 4.98 -1.067074795e-01 -1.067074795e-01 5.00 -1.106643049e-22 -1.108388698e-22 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 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