# 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 = Cr3Mn # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 3.954548455e+03 nan nan 0.92 3.602266090e+03 nan nan 0.94 3.282576120e+03 nan nan 0.96 2.992118359e+03 nan nan 0.98 2.727802584e+03 nan nan 1.00 2.486799228e+03 3.655467475e+03 4.130835053e+03 1.02 2.266636561e+03 3.357493444e+03 3.800707144e+03 1.04 2.065175247e+03 3.084477723e+03 3.498229297e+03 1.06 1.880519038e+03 2.833797829e+03 3.220835461e+03 1.08 1.710865893e+03 2.603162858e+03 2.966051842e+03 1.10 1.554738666e+03 2.390797543e+03 2.731669409e+03 1.12 1.410906805e+03 2.195090922e+03 2.515644227e+03 1.14 1.278301957e+03 2.014511739e+03 2.316160949e+03 1.16 1.155862690e+03 1.847721214e+03 2.131667015e+03 1.18 1.042750108e+03 1.693457916e+03 1.960772865e+03 1.20 9.382452952e+02 1.550554868e+03 1.802363482e+03 1.22 8.416252436e+02 1.418010608e+03 1.655409171e+03 1.24 7.523035025e+02 1.294983168e+03 1.518992750e+03 1.26 6.697022685e+02 1.180741432e+03 1.392331596e+03 1.28 5.932736451e+02 1.074621245e+03 1.274669101e+03 1.30 5.225540775e+02 9.759572945e+02 1.165285348e+03 1.32 4.571414166e+02 8.842012598e+02 1.063524357e+03 1.34 3.966303112e+02 7.988652739e+02 9.687995600e+02 1.36 3.406235174e+02 7.194379314e+02 8.805449997e+02 1.38 2.888049038e+02 6.454831042e+02 7.982543083e+02 1.40 2.409008976e+02 5.766115605e+02 7.214867102e+02 1.42 1.966009186e+02 5.124867785e+02 6.498610473e+02 1.44 1.571746672e+02 4.528148066e+02 5.829928677e+02 1.46 1.258107745e+02 3.972836855e+02 5.205256364e+02 1.48 1.009626780e+02 3.455891627e+02 4.621441390e+02 1.50 8.122095357e+01 2.974819595e+02 4.075808813e+02 1.52 6.547863020e+01 2.527103684e+02 3.566174288e+02 1.54 5.287621737e+01 2.110072500e+02 3.090071234e+02 1.56 4.275271652e+01 1.732502854e+02 2.645013720e+02 1.58 3.459578579e+01 1.412246533e+02 2.229109823e+02 1.60 2.800229949e+01 1.150933832e+02 1.840535857e+02 1.62 2.265245928e+01 9.396864777e+01 1.501526463e+02 1.64 1.828754656e+01 7.682261861e+01 1.226405732e+02 1.66 1.470712847e+01 6.286041047e+01 1.002544725e+02 1.68 1.176423364e+01 5.145923454e+01 8.198359452e+01 1.70 9.341391449e+00 4.212171158e+01 6.703140466e+01 1.72 7.340783071e+00 3.445070199e+01 5.477483275e+01 1.74 5.682132706e+00 2.812817475e+01 4.471625957e+01 1.76 4.299224638e+00 2.290249969e+01 3.644766432e+01 1.78 3.136047561e+00 1.857912365e+01 2.964119007e+01 1.80 2.145205115e+00 1.500172616e+01 2.403765027e+01 1.82 1.294994340e+00 1.204307937e+01 1.943279949e+01 1.84 5.663695285e-01 9.597347779e+00 1.565727074e+01 1.86 -5.646679588e-02 7.574971175e+00 1.256728908e+01 1.88 -5.868786537e-01 5.901183436e+00 1.004348237e+01 1.90 -1.036305694e+00 4.514961053e+00 7.986641621e+00 1.92 -1.416564599e+00 3.366928233e+00 6.312958625e+00 1.94 -1.738388518e+00 2.414491891e+00 4.951724815e+00 1.96 -2.011173433e+00 1.620031799e+00 3.842381116e+00 1.98 -2.243611979e+00 9.504024429e-01 2.930170223e+00 2.00 -2.443888623e+00 3.763488502e-01 2.164896486e+00 2.02 -2.618238434e+00 -1.257955571e-01 1.505057223e+00 2.04 -2.769677588e+00 -5.678980769e-01 9.297884260e-01 2.06 -2.900053095e+00 -9.575073673e-01 4.249964619e-01 2.08 -3.010851878e+00 -1.301325991e+00 -2.142803830e-02 2.10 -3.103429983e+00 -1.605566370e+00 -4.195147738e-01 2.12 -3.179460902e+00 -1.875239433e+00 -7.772827468e-01 2.14 -3.240570875e+00 -2.113993387e+00 -1.100885532e+00 2.16 -3.287910691e+00 -2.324651935e+00 -1.394475013e+00 2.18 -3.322591740e+00 -2.509653653e+00 -1.661358539e+00 2.20 -3.345688711e+00 -2.670682993e+00 -1.903914865e+00 2.22 -3.358192801e+00 -2.808827963e+00 -2.123655915e+00 2.24 -3.360629760e+00 -2.925276559e+00 -2.321884363e+00 2.26 -3.353338789e+00 -3.022173918e+00 -2.499872087e+00 2.28 -3.336665265e+00 -3.102042050e+00 -2.658640091e+00 2.30 -3.311002480e+00 -3.167362090e+00 -2.799036767e+00 2.32 -3.276903185e+00 -3.220556638e+00 -2.921805107e+00 2.34 -3.235591413e+00 -3.264018651e+00 -3.028517359e+00 2.36 -3.188693293e+00 -3.299570992e+00 -3.121175573e+00 2.38 -3.137731663e+00 -3.328079115e+00 -3.201484528e+00 2.40 -3.084025618e+00 -3.350067046e+00 -3.270492263e+00 2.42 -3.028767043e+00 -3.365982535e+00 -3.329138878e+00 2.44 -2.972773096e+00 -3.376273131e+00 -3.378273576e+00 2.46 -2.916635963e+00 -3.381318534e+00 -3.418462756e+00 2.48 -2.860841900e+00 -3.381671230e+00 -3.449972411e+00 2.50 -2.805874330e+00 -3.377582569e+00 -3.473078561e+00 2.52 -2.752247339e+00 -3.369082486e+00 -3.488059372e+00 2.54 -2.700237595e+00 -3.356090433e+00 -3.494832624e+00 2.56 -2.649488987e+00 -3.338492993e+00 -3.493167757e+00 2.58 -2.599504999e+00 -3.316071641e+00 -3.482884279e+00 2.60 -2.549863462e+00 -3.288585118e+00 -3.464297727e+00 2.62 -2.500378000e+00 -3.255999352e+00 -3.438356608e+00 2.64 -2.450911197e+00 -3.218337041e+00 -3.406173225e+00 2.66 -2.401332183e+00 -3.175653942e+00 -3.368881512e+00 2.68 -2.351529670e+00 -3.128000853e+00 -3.327644428e+00 2.70 -2.301427870e+00 -3.075368489e+00 -3.283676540e+00 2.72 -2.250976512e+00 -3.018052127e+00 -3.238067525e+00 2.74 -2.200097932e+00 -2.956785962e+00 -3.191474150e+00 2.76 -2.148641351e+00 -2.892276868e+00 -3.143983288e+00 2.78 -2.096471783e+00 -2.825222290e+00 -3.095491941e+00 2.80 -2.043737238e+00 -2.756374449e+00 -3.045919458e+00 2.82 -1.990603625e+00 -2.686568343e+00 -2.995190864e+00 2.84 -1.937192698e+00 -2.616645891e+00 -2.943127552e+00 2.86 -1.883651727e+00 -2.547380082e+00 -2.889639251e+00 2.88 -1.830213990e+00 -2.479412265e+00 -2.834733534e+00 2.90 -1.777201436e+00 -2.413290431e+00 -2.778422628e+00 2.92 -1.724917860e+00 -2.349336422e+00 -2.720720142e+00 2.94 -1.673518830e+00 -2.287744614e+00 -2.661640414e+00 2.96 -1.623021767e+00 -2.228547358e+00 -2.601169833e+00 2.98 -1.573390498e+00 -2.171556203e+00 -2.539122030e+00 3.00 -1.524636444e+00 -2.116562966e+00 -2.475388226e+00 3.02 -1.476755028e+00 -2.063384121e+00 -2.410256843e+00 3.04 -1.429630974e+00 -2.011837923e+00 -2.344084711e+00 3.06 -1.383127096e+00 -1.961743295e+00 -2.277242543e+00 3.08 -1.337104807e+00 -1.912917956e+00 -2.210123095e+00 3.10 -1.291481612e+00 -1.865128517e+00 -2.143094563e+00 3.12 -1.246214824e+00 -1.818079490e+00 -2.076506515e+00 3.14 -1.201273102e+00 -1.771470461e+00 -2.010740985e+00 3.16 -1.156698815e+00 -1.724998971e+00 -1.946119560e+00 3.18 -1.112577414e+00 -1.678443938e+00 -1.882842698e+00 3.20 -1.068994621e+00 -1.631834749e+00 -1.821035579e+00 3.22 -1.026035680e+00 -1.585245175e+00 -1.760829068e+00 3.24 -9.837851502e-01 -1.538749476e+00 -1.702398736e+00 3.26 -9.423266853e-01 -1.492433132e+00 -1.645899421e+00 3.28 -9.017428093e-01 -1.446413095e+00 -1.591403004e+00 3.30 -8.621146568e-01 -1.400852552e+00 -1.538974422e+00 3.32 -8.235217185e-01 -1.355940015e+00 -1.488679340e+00 3.34 -7.860415639e-01 -1.311863980e+00 -1.440583283e+00 3.36 -7.497495883e-01 -1.268763897e+00 -1.394700967e+00 3.38 -7.147187076e-01 -1.226694599e+00 -1.350966127e+00 3.40 -6.810140403e-01 -1.185672402e+00 -1.309299140e+00 3.42 -6.486461391e-01 -1.145687906e+00 -1.269555912e+00 3.44 -6.175920987e-01 -1.106741759e+00 -1.231557947e+00 3.46 -5.878251123e-01 -1.068831912e+00 -1.195161734e+00 3.48 -5.593146090e-01 -1.031933220e+00 -1.160253084e+00 3.50 -5.320264986e-01 -9.960260280e-01 -1.126718706e+00 3.52 -5.059293792e-01 -9.610940620e-01 -1.094445188e+00 3.54 -4.809926367e-01 -9.271211783e-01 -1.063318835e+00 3.56 -4.571810399e-01 -8.940912767e-01 -1.033225461e+00 3.58 -4.344545659e-01 -8.619882204e-01 -1.004050156e+00 3.60 -4.127791877e-01 -8.307959702e-01 -9.756769747e-01 3.62 -3.921480049e-01 -8.005015075e-01 -9.479885693e-01 3.64 -3.725600775e-01 -7.710939393e-01 -9.208657556e-01 3.66 -3.540137903e-01 -7.425619672e-01 -8.941932060e-01 3.68 -3.365086842e-01 -7.148937090e-01 -8.679248535e-01 3.70 -3.200434094e-01 -6.880765645e-01 -8.420579182e-01 3.72 -3.046183564e-01 -6.620980536e-01 -8.165877650e-01 3.74 -2.902401915e-01 -6.369481714e-01 -7.915092028e-01 3.76 -2.769188001e-01 -6.126165209e-01 -7.668215578e-01 3.78 -2.646659407e-01 -5.890913414e-01 -7.425376385e-01 3.80 -2.534911950e-01 -5.663575863e-01 -7.186916335e-01 3.82 -2.434053411e-01 -5.443815410e-01 -6.953191409e-01 3.84 -2.344212472e-01 -5.231194015e-01 -6.724537462e-01 3.86 -2.265546398e-01 -5.025485771e-01 -6.501401057e-01 3.88 -2.197677076e-01 -4.826642355e-01 -6.284015893e-01 3.90 -2.139700997e-01 -4.634593462e-01 -6.072164340e-01 3.92 -2.090692203e-01 -4.449271992e-01 -5.865434530e-01 3.94 -2.049664948e-01 -4.270627436e-01 -5.663458687e-01 3.96 -2.015684367e-01 -4.098601069e-01 -5.466023305e-01 3.98 -1.987831197e-01 -3.933101036e-01 -5.273002410e-01 4.00 -1.965186685e-01 -3.774009030e-01 -5.084096614e-01 4.02 -1.946759568e-01 -3.621234503e-01 -4.898977737e-01 4.04 -1.931549870e-01 -3.474849423e-01 -4.717531686e-01 4.06 -1.918743243e-01 -3.334975804e-01 -4.539693628e-01 4.08 -1.907566720e-01 -3.201749828e-01 -4.365409275e-01 4.10 -1.897243062e-01 -3.075235077e-01 -4.194614558e-01 4.12 -1.886974567e-01 -2.955163918e-01 -4.027255131e-01 4.14 -1.874977514e-01 -2.841161656e-01 -3.863276627e-01 4.16 -1.860295182e-01 -2.732861423e-01 -3.702624397e-01 4.18 -1.842741302e-01 -2.629901706e-01 -3.545311018e-01 4.20 -1.821964808e-01 -2.531943668e-01 -3.391359864e-01 4.22 -1.797492748e-01 -2.438663931e-01 -3.240786905e-01 4.24 -1.769230912e-01 -2.349749486e-01 -3.093625764e-01 4.26 -1.737399348e-01 -2.264881123e-01 -2.949913432e-01 4.28 -1.702633183e-01 -2.183653487e-01 -2.809657545e-01 4.30 -1.666119293e-01 -2.105762496e-01 -2.672921230e-01 4.32 -1.625936543e-01 -2.030951820e-01 -2.539815319e-01 4.34 -1.579945212e-01 -1.958957263e-01 -2.410448367e-01 4.36 -1.526349119e-01 -1.889493216e-01 -2.284884119e-01 4.38 -1.464180328e-01 -1.822222771e-01 -2.163226029e-01 4.40 -1.394047561e-01 -1.756189027e-01 -2.045590620e-01 4.42 -1.318806027e-01 -1.691257025e-01 -1.932102467e-01 4.44 -1.242755202e-01 -1.627484958e-01 -1.822869467e-01 4.46 -1.169932857e-01 -1.564814109e-01 -1.717903083e-01 4.48 -1.102500888e-01 -1.503169986e-01 -1.617326818e-01 4.50 -1.041128847e-01 -1.442682652e-01 -1.521285819e-01 4.52 -9.845686901e-02 -1.383584580e-01 -1.429940876e-01 4.54 -9.310448301e-02 -1.326205210e-01 -1.343509853e-01 4.56 -8.792283724e-02 -1.271463687e-01 -1.262228217e-01 4.58 -8.285760622e-02 -1.218446446e-01 -1.185585567e-01 4.60 -7.791105242e-02 -1.166088634e-01 -1.113649618e-01 4.62 -7.308574138e-02 -1.113615495e-01 -1.047148634e-01 4.64 -6.837777492e-02 -1.060658341e-01 -9.866849978e-02 4.66 -6.376972573e-02 -1.007673118e-01 -9.327865101e-02 4.68 -5.925679834e-02 -9.558560672e-02 -8.859092180e-02 4.70 -5.484115317e-02 -9.070540807e-02 -8.464458024e-02 4.72 -5.052396468e-02 -8.632802233e-02 -8.147339842e-02 4.74 -4.630650361e-02 -8.259088800e-02 -7.908433649e-02 4.76 -4.219573997e-02 -7.953782736e-02 -7.748951735e-02 4.78 -3.822494217e-02 -7.709993027e-02 -7.662304749e-02 4.80 -3.446286936e-02 -7.515141779e-02 -7.635032282e-02 4.82 -3.100942110e-02 -7.356965904e-02 -7.655636419e-02 4.84 -2.797219689e-02 -7.225938707e-02 -7.714238890e-02 4.86 -2.543022688e-02 -7.116130593e-02 -7.802287964e-02 4.88 -2.340509741e-02 -7.023983844e-02 -7.912307656e-02 4.90 -2.185703287e-02 -6.946229318e-02 -8.037682684e-02 4.92 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