# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Al-Mn # implementation = 2025--Sharifi-H--Fe-Al-Mn--LAMMPS--ipr1 # composition = Fe3Mn # 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 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 6.548948835e+02 nan nan 0.92 5.799404912e+02 nan nan 0.94 5.116770990e+02 nan nan 0.96 4.502534915e+02 nan nan 0.98 3.955140829e+02 6.594143055e+02 nan 1.00 3.468845578e+02 5.938561837e+02 nan 1.02 3.034802091e+02 5.319111285e+02 6.098948863e+02 1.04 2.650236425e+02 4.742586750e+02 5.484453038e+02 1.06 2.311744803e+02 4.212954342e+02 4.906901786e+02 1.08 2.015387678e+02 3.731443134e+02 4.371878700e+02 1.10 1.757019196e+02 3.297375704e+02 3.881958068e+02 1.12 1.532512636e+02 2.908795123e+02 3.437554627e+02 1.14 1.337908752e+02 2.562933570e+02 3.037576636e+02 1.16 1.169507575e+02 2.256558298e+02 2.679923786e+02 1.18 1.023919242e+02 1.986222529e+02 2.361862186e+02 1.20 8.980858500e+01 1.748443715e+02 2.080303383e+02 1.22 7.892834014e+01 1.539826433e+02 1.832008392e+02 1.24 6.951104113e+01 1.357143500e+02 1.613733553e+02 1.26 6.134681311e+01 1.197385992e+02 1.422331777e+02 1.28 5.425359730e+01 1.057790366e+02 1.254819660e+02 1.30 4.807446820e+01 9.358491072e+01 1.108418969e+02 1.32 4.267490409e+01 8.293097214e+01 9.805790240e+01 1.34 3.794012827e+01 7.361658129e+01 8.689851567e+01 1.36 3.377261196e+01 6.546430444e+01 7.715573186e+01 1.38 3.008976807e+01 5.831820120e+01 6.864417862e+01 1.40 2.682185748e+01 5.204196094e+01 6.119984146e+01 1.42 2.391012215e+01 4.651699471e+01 5.467851764e+01 1.44 2.130513880e+01 4.164055681e+01 4.895412116e+01 1.46 1.896538314e+01 3.732395113e+01 4.391694889e+01 1.48 1.685598759e+01 3.349085074e+01 3.947196762e+01 1.50 1.494767530e+01 3.007575068e+01 3.553716970e+01 1.52 1.321585293e+01 2.702256394e+01 3.204203111e+01 1.54 1.163984403e+01 2.428335877e+01 2.892608531e+01 1.56 1.020223545e+01 2.181723556e+01 2.613762032e+01 1.58 8.888330729e+00 1.958933590e+01 2.363250679e+01 1.60 7.685697629e+00 1.756997309e+01 2.137315113e+01 1.62 6.583785100e+00 1.573387562e+01 1.932756831e+01 1.64 5.573506231e+00 1.405953184e+01 1.746856949e+01 1.66 4.646884157e+00 1.252862272e+01 1.577305496e+01 1.68 3.796871779e+00 1.112551659e+01 1.422139963e+01 1.70 3.017216563e+00 9.836841739e+00 1.279692261e+01 1.72 2.302338208e+00 8.651136677e+00 1.148543228e+01 1.74 1.647192125e+00 7.558511040e+00 1.027483825e+01 1.76 1.047183467e+00 6.550366914e+00 9.154819978e+00 1.78 4.981196443e-01 5.619203046e+00 8.116547669e+00 1.80 -3.827064782e-03 4.758453575e+00 7.152449027e+00 1.82 -4.621560906e-01 3.962350760e+00 6.256011498e+00 1.84 -8.800711277e-01 3.225809429e+00 5.421616668e+00 1.86 -1.260508695e+00 2.544329910e+00 4.644402990e+00 1.88 -1.606163373e+00 1.913916597e+00 3.920151782e+00 1.90 -1.919511150e+00 1.331009668e+00 3.245188561e+00 1.92 -2.202829657e+00 7.924231037e-01 2.616295872e+00 1.94 -2.458216068e+00 2.952772251e-01 2.030618081e+00 1.96 -2.687603083e+00 -1.630453420e-01 1.485600956e+00 1.98 -2.892774143e+00 -5.849298842e-01 9.789516673e-01 2.00 -3.075388140e+00 -9.725853473e-01 5.085601974e-01 2.02 -3.237001370e+00 -1.328095942e+00 7.242668779e-02 2.04 -3.379072504e+00 -1.653432063e+00 -3.313504477e-01 2.06 -3.502971680e+00 -1.950456123e+00 -7.045790247e-01 2.08 -3.609986544e+00 -2.220928098e+00 -1.048977398e+00 2.10 -3.701326910e+00 -2.466510799e+00 -1.366178568e+00 2.12 -3.778129171e+00 -2.688774904e+00 -1.657734138e+00 2.14 -3.841460609e+00 -2.889203734e+00 -1.925118602e+00 2.16 -3.892323781e+00 -3.069197813e+00 -2.169734684e+00 2.18 -3.931659714e+00 -3.230079182e+00 -2.392914636e+00 2.20 -3.960351245e+00 -3.373095508e+00 -2.595922776e+00 2.22 -3.979226379e+00 -3.499423991e+00 -2.779958750e+00 2.24 -3.989061457e+00 -3.610175091e+00 -2.946160646e+00 2.26 -3.990584135e+00 -3.706396064e+00 -3.095607955e+00 2.28 -3.984476200e+00 -3.789074313e+00 -3.229324391e+00 2.30 -3.971376211e+00 -3.859140593e+00 -3.348280595e+00 2.32 -3.951882000e+00 -3.917472028e+00 -3.453396696e+00 2.34 -3.926553008e+00 -3.964894997e+00 -3.545544760e+00 2.36 -3.895912504e+00 -4.002187859e+00 -3.625551123e+00 2.38 -3.860449659e+00 -4.030083543e+00 -3.694198611e+00 2.40 -3.820621507e+00 -4.049272007e+00 -3.752228659e+00 2.42 -3.776854786e+00 -4.060402559e+00 -3.800343325e+00 2.44 -3.729547683e+00 -4.064086069e+00 -3.839207214e+00 2.46 -3.679071442e+00 -4.060897003e+00 -3.869449225e+00 2.48 -3.625771544e+00 -4.051374413e+00 -3.891662807e+00 2.50 -3.569969277e+00 -4.036024116e+00 -3.906408081e+00 2.52 -3.511963507e+00 -4.015321538e+00 -3.914215019e+00 2.54 -3.452031979e+00 -3.989713388e+00 -3.915584943e+00 2.56 -3.390432523e+00 -3.959619205e+00 -3.910991893e+00 2.58 -3.327404201e+00 -3.925432856e+00 -3.900883937e+00 2.60 -3.263168389e+00 -3.887524159e+00 -3.885684420e+00 2.62 -3.197929802e+00 -3.846239181e+00 -3.865793152e+00 2.64 -3.131877466e+00 -3.801902566e+00 -3.841587548e+00 2.66 -3.065185639e+00 -3.754818753e+00 -3.813423713e+00 2.68 -2.998014682e+00 -3.705272480e+00 -3.781637478e+00 2.70 -2.930511891e+00 -3.653530086e+00 -3.746545390e+00 2.72 -2.862812280e+00 -3.599840520e+00 -3.708445653e+00 2.74 -2.795085335e+00 -3.544436284e+00 -3.667619029e+00 2.76 -2.727816302e+00 -3.487534337e+00 -3.624329701e+00 2.78 -2.660628981e+00 -3.429336947e+00 -3.578826089e+00 2.80 -2.593253925e+00 -3.370032503e+00 -3.531341635e+00 2.82 -2.526196408e+00 -3.309796275e+00 -3.482095551e+00 2.84 -2.459532297e+00 -3.248791147e+00 -3.431293781e+00 2.86 -2.393329701e+00 -3.187168303e+00 -3.379143667e+00 2.88 -2.327649501e+00 -3.125067881e+00 -3.325861683e+00 2.90 -2.262545852e+00 -3.062619594e+00 -3.271515004e+00 2.92 -2.198066679e+00 -2.999943321e+00 -3.216298404e+00 2.94 -2.134254130e+00 -2.937149660e+00 -3.160374266e+00 2.96 -2.071145034e+00 -2.874340466e+00 -3.103880442e+00 2.98 -2.008771317e+00 -2.811609347e+00 -3.046945428e+00 3.00 -1.947160426e+00 -2.749042149e+00 -2.989688855e+00 3.02 -1.886335716e+00 -2.686717410e+00 -2.932221954e+00 3.04 -1.826316836e+00 -2.624706788e+00 -2.874648009e+00 3.06 -1.767120099e+00 -2.563075477e+00 -2.817062778e+00 3.08 -1.708758837e+00 -2.501882597e+00 -2.759554902e+00 3.10 -1.651243746e+00 -2.441181564e+00 -2.702206291e+00 3.12 -1.594583221e+00 -2.381020445e+00 -2.645092500e+00 3.14 -1.538783676e+00 -2.321442301e+00 -2.588283073e+00 3.16 -1.483849861e+00 -2.262485498e+00 -2.531841886e+00 3.18 -1.429785158e+00 -2.204184024e+00 -2.475827462e+00 3.20 -1.376591877e+00 -2.146567778e+00 -2.420293282e+00 3.22 -1.324271535e+00 -2.089662849e+00 -2.365288070e+00 3.24 -1.272825120e+00 -2.033491783e+00 -2.310856073e+00 3.26 -1.222253348e+00 -1.978073844e+00 -2.257037323e+00 3.28 -1.172556905e+00 -1.923425254e+00 -2.203867890e+00 3.30 -1.123736666e+00 -1.869559432e+00 -2.151380117e+00 3.32 -1.075793906e+00 -1.816487220e+00 -2.099602850e+00 3.34 -1.028730484e+00 -1.764217098e+00 -2.048561651e+00 3.36 -9.825490076e-01 -1.712755398e+00 -1.998279005e+00 3.38 -9.372529719e-01 -1.662106505e+00 -1.948774514e+00 3.40 -8.928468729e-01 -1.612273050e+00 -1.900065079e+00 3.42 -8.493362896e-01 -1.563256103e+00 -1.852165081e+00 3.44 -8.067279347e-01 -1.515055354e+00 -1.805086543e+00 3.46 -7.650296706e-01 -1.467669291e+00 -1.758839288e+00 3.48 -7.242504901e-01 -1.421095370e+00 -1.713431091e+00 3.50 -6.844004582e-01 -1.375330184e+00 -1.668867818e+00 3.52 -6.454906167e-01 -1.330369624e+00 -1.625153562e+00 3.54 -6.075328494e-01 -1.286209032e+00 -1.582290770e+00 3.56 -5.705397103e-01 -1.242843354e+00 -1.540280360e+00 3.58 -5.345242155e-01 -1.200267281e+00 -1.499121838e+00 3.60 -4.994996016e-01 -1.158475391e+00 -1.458813406e+00 3.62 -4.654790553e-01 -1.117462277e+00 -1.419352058e+00 3.64 -4.324754177e-01 -1.077222667e+00 -1.380733682e+00 3.66 -4.005008713e-01 -1.037751546e+00 -1.342953143e+00 3.68 -3.695666132e-01 -9.990442557e-01 -1.306004378e+00 3.70 -3.396825262e-01 -9.610965889e-01 -1.269880464e+00 3.72 -3.108568519e-01 -9.239048742e-01 -1.234573705e+00 3.74 -2.830958768e-01 -8.874660442e-01 -1.200075692e+00 3.76 -2.564036392e-01 -8.517776915e-01 -1.166377379e+00 3.78 -2.307816646e-01 -8.168381075e-01 -1.133469141e+00 3.80 -2.062287367e-01 -7.826463062e-01 -1.101340831e+00 3.82 -1.827407129e-01 -7.492020288e-01 -1.069981840e+00 3.84 -1.603103873e-01 -7.165057302e-01 -1.039381144e+00 3.86 -1.389274066e-01 -6.845585460e-01 -1.009527356e+00 3.88 -1.185782425e-01 -6.533622397e-01 -9.804087695e-01 3.90 -9.924621977e-02 -6.229191298e-01 -9.520133996e-01 3.92 -8.091160124e-02 -5.932319985e-01 -9.243290246e-01 3.94 -6.355172648e-02 -5.643039804e-01 -8.973432218e-01 3.96 -4.714120096e-02 -5.361384351e-01 -8.710434016e-01 3.98 -3.165213045e-02 -5.087388045e-01 -8.454168397e-01 4.00 -1.705439452e-02 -4.821084563e-01 -8.204507068e-01 4.02 -4.616874510e-03 -4.562505185e-01 -7.961320959e-01 4.04 -1.317770372e-02 -4.311677061e-01 -7.724480475e-01 4.06 -9.526096923e-02 -4.068621454e-01 -7.493855740e-01 4.08 -9.176272118e-02 -3.833351988e-01 -7.269316807e-01 4.10 -8.703600938e-02 -3.605872946e-01 -7.050733861e-01 4.12 -8.063233103e-02 -3.386177657e-01 -6.837977405e-01 4.14 -7.447083901e-02 -3.174247015e-01 -6.630918430e-01 4.16 -6.854414054e-02 -2.970048170e-01 -6.429428569e-01 4.18 -6.284502888e-02 -2.773533421e-01 -6.233380240e-01 4.20 -5.736647707e-02 -2.584639342e-01 -6.042646774e-01 4.22 -5.210163276e-02 -2.403286171e-01 -5.857102536e-01 4.24 -4.704381395e-02 -2.229377472e-01 -5.676623029e-01 4.26 -4.218650541e-02 -2.062470518e-01 -5.501084990e-01 4.28 -3.752335554e-02 -1.903519582e-01 -5.330366478e-01 4.30 -3.304817359e-02 -1.847376012e-01 -5.164346950e-01 4.32 -2.875492711e-02 -2.159205633e-01 -5.002907330e-01 4.34 -2.463773953e-02 -2.204646745e-01 -4.845930069e-01 4.36 -2.069088776e-02 -2.110546490e-01 -4.693299198e-01 4.38 -1.690879990e-02 -2.019402543e-01 -4.544900373e-01 4.40 -1.338435803e-02 -1.931138305e-01 -4.400620918e-01 4.42 -1.186565072e-02 -1.845678673e-01 -4.260349851e-01 4.44 -1.487633711e-02 -1.762950004e-01 -4.123977919e-01 4.46 -6.614398011e-03 -1.682880080e-01 -3.991397613e-01 4.48 1.606042155e-02 -1.605398086e-01 -3.862503189e-01 4.50 1.735400036e-02 -1.530434600e-01 -3.737190682e-01 4.52 1.859467547e-02 -1.457921577e-01 -3.615357909e-01 4.54 1.978389603e-02 -1.387792343e-01 -3.496904475e-01 4.56 2.092308326e-02 -1.319981586e-01 -3.381731774e-01 4.58 2.201363053e-02 -1.254425350e-01 -3.269742988e-01 4.60 2.305690333e-02 -1.191061028e-01 -3.160843076e-01 4.62 2.405423940e-02 -1.129827355e-01 -3.054938767e-01 4.64 2.500694882e-02 -1.070664395e-01 -2.951938553e-01 4.66 2.591631416e-02 -1.013513539e-01 -2.851752665e-01 4.68 2.678359064e-02 -9.583174861e-02 -2.754293066e-01 4.70 2.761000636e-02 -9.050202379e-02 -2.659473429e-01 4.72 2.839676249e-02 -8.535670832e-02 -2.567209117e-01 4.74 2.914503354e-02 -8.039045845e-02 -2.477417161e-01 4.76 2.985596762e-02 -7.559805640e-02 -2.390016239e-01 4.78 3.053068670e-02 -7.097440878e-02 -2.304926652e-01 4.80 3.117028695e-02 -6.651454500e-02 -2.222070296e-01 4.82 3.177583901e-02 -6.221361557e-02 -2.141370638e-01 4.84 3.234838835e-02 -5.806689038e-02 -2.062752692e-01 4.86 3.288895559e-02 -5.406975690e-02 -1.986142988e-01 4.88 3.339853688e-02 -5.021771835e-02 -1.911469548e-01 4.90 3.387810421e-02 -4.650639183e-02 -1.838661855e-01 4.92 3.421884216e-02 -4.305903460e-02 -1.767653861e-01 4.94 3.299449144e-02 -4.151523954e-02 -1.698141790e-01 4.96 2.662654145e-02 -4.432077726e-02 -1.594259696e-01 4.98 1.237948796e-02 -4.059162391e-02 -1.160368384e-01 5.00 -6.288820678e-23 -2.063300721e-22 -2.170955038e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 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