# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Hayakawa-S-Xu-H--Fe-Ni-Al # implementation = 2024--Hayakawa-S--Fe-Ni-Al--LAMMPS--ipr1 # composition = AlFe3 # 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 2025-12-17 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 4.347004074e+02 nan nan 1.04 3.957391130e+02 nan nan 1.06 3.605651934e+02 nan nan 1.08 3.288123616e+02 nan nan 1.10 3.001510511e+02 4.573693465e+02 nan 1.12 2.742534502e+02 nan nan 1.14 2.507996409e+02 3.858713510e+02 4.402853576e+02 1.16 2.295396947e+02 3.546196487e+02 4.054151582e+02 1.18 2.102526949e+02 3.260240929e+02 3.735672465e+02 1.20 1.927303320e+02 2.998532067e+02 3.444389558e+02 1.22 1.767962440e+02 2.758958148e+02 3.177234348e+02 1.24 1.622636448e+02 2.539582965e+02 2.931279630e+02 1.26 1.489518759e+02 2.338681530e+02 2.704780045e+02 1.28 1.367075454e+02 2.154561745e+02 2.496173542e+02 1.30 1.254028022e+02 1.985514429e+02 2.304015917e+02 1.32 1.149321745e+02 1.829977235e+02 2.127051114e+02 1.34 1.052108311e+02 1.686768120e+02 1.964046578e+02 1.36 9.616338850e+01 1.554838732e+02 1.813820427e+02 1.38 8.773637088e+01 1.433240656e+02 1.675368744e+02 1.40 7.989132326e+01 1.321146161e+02 1.547838578e+02 1.42 7.259328179e+01 1.217775741e+02 1.430288987e+02 1.44 6.581110398e+01 1.122404351e+02 1.321728388e+02 1.46 5.952013843e+01 1.034343740e+02 1.221183845e+02 1.48 5.369782183e+01 9.528539947e+01 1.127921950e+02 1.50 4.832608020e+01 8.771778844e+01 1.041339637e+02 1.52 4.338479355e+01 8.066420648e+01 9.608363389e+01 1.54 3.883918211e+01 7.406563514e+01 8.859175409e+01 1.56 3.466000878e+01 6.787845753e+01 8.161863012e+01 1.58 3.082063457e+01 6.207407568e+01 7.512633929e+01 1.60 2.729599115e+01 5.662963479e+01 6.907831113e+01 1.62 2.406210486e+01 5.153153949e+01 6.344041430e+01 1.64 2.109711303e+01 4.678043476e+01 5.818231289e+01 1.66 1.838652335e+01 4.236449551e+01 5.327612377e+01 1.68 1.591800248e+01 3.826902226e+01 4.869848478e+01 1.70 1.367727953e+01 3.448055264e+01 4.442886394e+01 1.72 1.164903105e+01 3.098630753e+01 4.043675222e+01 1.74 9.819741645e+00 2.777209683e+01 3.669486563e+01 1.76 8.181865668e+00 2.481959896e+01 3.318096257e+01 1.78 6.727360927e+00 2.210877103e+01 2.987831262e+01 1.80 5.443075514e+00 1.961950936e+01 2.677879798e+01 1.82 4.314011416e+00 1.733126113e+01 2.387871083e+01 1.84 3.325548139e+00 1.522125632e+01 2.117574458e+01 1.86 2.462720448e+00 1.327308879e+01 1.866752363e+01 1.88 1.709885439e+00 1.147572774e+01 1.635078095e+01 1.90 1.045467515e+00 9.822017219e+00 1.422241368e+01 1.92 4.539028389e-01 8.305412310e+00 1.227884037e+01 1.94 -7.344469301e-02 6.919200388e+00 1.051302820e+01 1.96 -5.439468178e-01 5.657040027e+00 8.916541135e+00 1.98 -9.648042153e-01 4.512303543e+00 7.480206910e+00 2.00 -1.343244149e+00 3.477980628e+00 6.193472453e+00 2.02 -1.686459034e+00 2.546976890e+00 5.044927240e+00 2.04 -2.001671517e+00 1.713755863e+00 4.022537783e+00 2.06 -2.295651221e+00 9.716752457e-01 3.113687483e+00 2.08 -2.571398635e+00 3.128659986e-01 2.304791729e+00 2.10 -2.829599253e+00 -2.712230983e-01 1.581911787e+00 2.12 -3.069370209e+00 -7.922877404e-01 9.273243748e-01 2.14 -3.288722735e+00 -1.258573814e+00 3.288957720e-01 2.16 -3.485603847e+00 -1.674211930e+00 -2.187136930e-01 2.18 -3.658687229e+00 -2.044211434e+00 -7.198744969e-01 2.20 -3.807106844e+00 -2.372914896e+00 -1.178335697e+00 2.22 -3.931065175e+00 -2.663767204e+00 -1.597811106e+00 2.24 -4.031927571e+00 -2.920023500e+00 -1.981245811e+00 2.26 -4.111124943e+00 -3.144869454e+00 -2.330176986e+00 2.28 -4.170130767e+00 -3.341415330e+00 -2.645944785e+00 2.30 -4.210900842e+00 -3.512695088e+00 -2.929800241e+00 2.32 -4.235437655e+00 -3.661669659e+00 -3.182903401e+00 2.34 -4.245640675e+00 -3.791191443e+00 -3.406276188e+00 2.36 -4.243309820e+00 -3.903455864e+00 -3.600415691e+00 2.38 -4.230119207e+00 -3.999470382e+00 -3.765918806e+00 2.40 -4.207608733e+00 -4.079611423e+00 -3.904090927e+00 2.42 -4.177213721e+00 -4.144514255e+00 -4.016976763e+00 2.44 -4.140323611e+00 -4.195520893e+00 -4.107204735e+00 2.46 -4.098378581e+00 -4.234159048e+00 -4.177614559e+00 2.48 -4.052973306e+00 -4.262090126e+00 -4.231413139e+00 2.50 -4.005501423e+00 -4.280958536e+00 -4.271949738e+00 2.52 -3.956344878e+00 -4.292130248e+00 -4.302238532e+00 2.54 -3.905331416e+00 -4.296184611e+00 -4.323720178e+00 2.56 -3.852176691e+00 -4.293735059e+00 -4.337184257e+00 2.58 -3.796622644e+00 -4.285348915e+00 -4.343303071e+00 2.60 -3.738479734e+00 -4.271498635e+00 -4.342678770e+00 2.62 -3.677572263e+00 -4.252570841e+00 -4.335850220e+00 2.64 -3.613598602e+00 -4.228874313e+00 -4.323285641e+00 2.66 -3.546106869e+00 -4.200391767e+00 -4.305372890e+00 2.68 -3.474534669e+00 -4.166903034e+00 -4.282428187e+00 2.70 -3.398304174e+00 -4.128316104e+00 -4.254713762e+00 2.72 -3.317213891e+00 -4.084610827e+00 -4.222459746e+00 2.74 -3.231899231e+00 -4.035779998e+00 -4.185722378e+00 2.76 -3.143335912e+00 -3.981825062e+00 -4.144368620e+00 2.78 -3.052615172e+00 -3.922765554e+00 -4.098332538e+00 2.80 -2.960786649e+00 -3.858808616e+00 -4.047806513e+00 2.82 -2.868803373e+00 -3.790349005e+00 -3.993184906e+00 2.84 -2.777467367e+00 -3.717851318e+00 -3.934863507e+00 2.86 -2.687437291e+00 -3.641732049e+00 -3.873236008e+00 2.88 -2.599246306e+00 -3.562360641e+00 -3.808701348e+00 2.90 -2.513324622e+00 -3.480277577e+00 -3.741679242e+00 2.92 -2.430023006e+00 -3.396017367e+00 -3.672647119e+00 2.94 -2.349588993e+00 -3.310118407e+00 -3.602234376e+00 2.96 -2.272153870e+00 -3.223219430e+00 -3.531059009e+00 2.98 -2.197824671e+00 -3.136121807e+00 -3.459670125e+00 3.00 -2.126707154e+00 -3.049810840e+00 -3.388563571e+00 3.02 -2.058917934e+00 -2.965322145e+00 -3.318214616e+00 3.04 -1.994593397e+00 -2.883597617e+00 -3.249118234e+00 3.06 -1.933836460e+00 -2.805304896e+00 -3.181594183e+00 3.08 -1.876649741e+00 -2.730671411e+00 -3.115573986e+00 3.10 -1.823035088e+00 -2.659773377e+00 -3.051046831e+00 3.12 -1.773008031e+00 -2.592559452e+00 -2.988088098e+00 3.14 -1.726593177e+00 -2.528849682e+00 -2.926752324e+00 3.16 -1.683655996e+00 -2.468393166e+00 -2.867035306e+00 3.18 -1.643851345e+00 -2.410895919e+00 -2.808868401e+00 3.20 -1.606830340e+00 -2.356037898e+00 -2.752117692e+00 3.22 -1.572250205e+00 -2.303482337e+00 -2.696586714e+00 3.24 -1.539747300e+00 -2.252886805e+00 -2.642021697e+00 3.26 -1.508954357e+00 -2.203912561e+00 -2.588118380e+00 3.28 -1.479517387e+00 -2.156231827e+00 -2.534529627e+00 3.30 -1.451098982e+00 -2.109533161e+00 -2.480873242e+00 3.32 -1.423384653e+00 -2.063568140e+00 -2.426804250e+00 3.34 -1.396152910e+00 -2.018325128e+00 -2.372317015e+00 3.36 -1.369220266e+00 -1.973773658e+00 -2.317516116e+00 3.38 -1.342530885e+00 -1.929856535e+00 -2.262497756e+00 3.40 -1.316153346e+00 -1.886527540e+00 -2.207355510e+00 3.42 -1.290171535e+00 -1.843750747e+00 -2.152186332e+00 3.44 -1.264620232e+00 -1.801499665e+00 -2.097094468e+00 3.46 -1.239631763e+00 -1.759756214e+00 -2.042194320e+00 3.48 -1.215316081e+00 -1.718509532e+00 -1.987611339e+00 3.50 -1.191567208e+00 -1.677754689e+00 -1.933478173e+00 3.52 -1.168387775e+00 -1.637491289e+00 -1.879932946e+00 3.54 -1.145885673e+00 -1.597721914e+00 -1.827119436e+00 3.56 -1.124176310e+00 -1.558451016e+00 -1.775187131e+00 3.58 -1.103322723e+00 -1.519728929e+00 -1.724289076e+00 3.60 -1.083303359e+00 -1.481651058e+00 -1.674541692e+00 3.62 -1.064102725e+00 -1.444285214e+00 -1.626010843e+00 3.64 -1.045632893e+00 -1.407697605e+00 -1.578760182e+00 3.66 -1.027756001e+00 -1.371959876e+00 -1.532862010e+00 3.68 -1.010330178e+00 -1.337151163e+00 -1.488401510e+00 3.70 -9.932866138e-01 -1.303355676e+00 -1.445471359e+00 3.72 -9.766261242e-01 -1.270655106e+00 -1.404168613e+00 3.74 -9.603550047e-01 -1.239141293e+00 -1.364593928e+00 3.76 -9.444822211e-01 -1.208898953e+00 -1.326850652e+00 3.78 -9.290189147e-01 -1.179985580e+00 -1.291044046e+00 3.80 -9.139780253e-01 -1.152519650e+00 -1.257280338e+00 3.82 -8.993740433e-01 -1.126637842e+00 -1.225665832e+00 3.84 -8.852226975e-01 -1.102350775e+00 -1.196305569e+00 3.86 -8.715246485e-01 -1.079599362e+00 -1.169238199e+00 3.88 -8.582460363e-01 -1.058316899e+00 -1.144358668e+00 3.90 -8.453490061e-01 -1.038463462e+00 -1.121536131e+00 3.92 -8.327961041e-01 -1.020005067e+00 -1.100640670e+00 3.94 -8.205499838e-01 -1.002886687e+00 -1.081538592e+00 3.96 -8.085733022e-01 -9.870124584e-01 -1.064071595e+00 3.98 -7.968286475e-01 -9.722945257e-01 -1.048077473e+00 4.00 -7.852784654e-01 -9.586433356e-01 -1.033407354e+00 4.02 -7.738849867e-01 -9.459051644e-01 -1.019907582e+00 4.04 -7.626101413e-01 -9.339040816e-01 -1.007407280e+00 4.06 -7.514154747e-01 -9.224605357e-01 -9.956970441e-01 4.08 -7.402620529e-01 -9.113964740e-01 -9.845539325e-01 4.10 -7.291103693e-01 -9.005351190e-01 -9.737532446e-01 4.12 -7.179248536e-01 -8.897184484e-01 -9.630950891e-01 4.14 -7.066974178e-01 -8.789009832e-01 -9.525180344e-01 4.16 -6.954307018e-01 -8.680797514e-01 -9.420158925e-01 4.18 -6.841276404e-01 -8.572522722e-01 -9.315846568e-01 4.20 -6.727914055e-01 -8.464164538e-01 -9.212213325e-01 4.22 -6.614253813e-01 -8.355705706e-01 -9.109231748e-01 4.24 -6.500332217e-01 -8.247132541e-01 -9.006881053e-01 4.26 -6.386191757e-01 -8.138434797e-01 -8.905120955e-01 4.28 -6.271877315e-01 -8.029605468e-01 -8.803894361e-01 4.30 -6.157434201e-01 -7.920640692e-01 -8.703146504e-01 4.32 -6.042908106e-01 -7.811539587e-01 -8.602786470e-01 4.34 -5.928345043e-01 -7.702304148e-01 -8.502713726e-01 4.36 -5.813791291e-01 -7.592939054e-01 -8.402956435e-01 4.38 -5.699293366e-01 -7.483451618e-01 -8.303495690e-01 4.40 -5.584897963e-01 -7.373851574e-01 -8.204278858e-01 4.42 -5.470651767e-01 -7.264150979e-01 -8.105236550e-01 4.44 -5.356601356e-01 -7.154364107e-01 -8.006293769e-01 4.46 -5.242793467e-01 -7.044507304e-01 -7.907377040e-01 4.48 -5.129274976e-01 -6.934598854e-01 -7.808418635e-01 4.50 -5.016092145e-01 -6.824658868e-01 -7.709358841e-01 4.52 -4.903290863e-01 -6.714709257e-01 -7.610147011e-01 4.54 -4.790917815e-01 -6.604773534e-01 -7.510741741e-01 4.56 -4.679018479e-01 -6.494876584e-01 -7.411110624e-01 4.58 -4.567637760e-01 -6.385044472e-01 -7.311229750e-01 4.60 -4.456821444e-01 -6.275305249e-01 -7.211083028e-01 4.62 -4.346612843e-01 -6.165688353e-01 -7.110661827e-01 4.64 -4.237059298e-01 -6.056222818e-01 -7.009965287e-01 4.66 -4.128197262e-01 -5.946940843e-01 -6.908998613e-01 4.68 -4.020072518e-01 -5.837880039e-01 -6.807771998e-01 4.70 -3.912738541e-01 -5.729072831e-01 -6.706300117e-01 4.72 -3.806239923e-01 -5.620532403e-01 -6.604601594e-01 4.74 -3.700574157e-01 -5.512305112e-01 -6.502699160e-01 4.76 -3.595773221e-01 -5.404483091e-01 -6.400621507e-01 4.78 -3.491947370e-01 -5.297095298e-01 -6.298400122e-01 4.80 -3.389262738e-01 -5.190030931e-01 -6.196067330e-01 4.82 -3.287641943e-01 -5.083265584e-01 -6.093655766e-01 4.84 -3.186812674e-01 -4.977046119e-01 -5.991198339e-01 4.86 -3.086671515e-01 -4.871794134e-01 -5.888728093e-01 4.88 -2.987559082e-01 -4.767608428e-01 -5.786278115e-01 4.90 -2.890388436e-01 -4.663808531e-01 -5.683881663e-01 4.92 -2.795493520e-01 -4.559732162e-01 -5.581572309e-01 4.94 -2.702709802e-01 -4.454831254e-01 -5.479383447e-01 4.96 -2.610031255e-01 -4.350331342e-01 -5.377348266e-01 4.98 -2.516419900e-01 -4.247486708e-01 -5.275500429e-01 5.00 -2.420576972e-01 -4.148089318e-01 -5.173873319e-01 5.02 -2.324766731e-01 -4.052892289e-01 -5.072499785e-01 5.04 -2.231965736e-01 -3.959784678e-01 -4.971413836e-01 5.06 -2.144499183e-01 -3.867373212e-01 -4.870647827e-01 5.08 -2.066628723e-01 -3.773891311e-01 -4.770234607e-01 5.10 -1.996454639e-01 -3.677151800e-01 -4.670207404e-01 5.12 -1.929584743e-01 -3.576943177e-01 -4.570597757e-01 5.14 -1.863626474e-01 -3.474204661e-01 -4.471438723e-01 5.16 -1.794900343e-01 -3.369620777e-01 -4.372760833e-01 5.18 -1.718709368e-01 -3.263848515e-01 -4.274599644e-01 5.20 -1.633298482e-01 -3.157739926e-01 -4.176980083e-01 5.22 -1.540725902e-01 -3.052943903e-01 -4.079934257e-01 5.24 -1.442321594e-01 -2.950626198e-01 -3.983495707e-01 5.26 -1.339467537e-01 -2.851500724e-01 -3.887704481e-01 5.28 -1.233306548e-01 -2.755886416e-01 -3.792585694e-01 5.30 -1.125732655e-01 -2.663088026e-01 -3.698132137e-01 5.32 -1.020125290e-01 -2.573124975e-01 -3.604370257e-01 5.34 -9.188912098e-02 -2.486233140e-01 -3.511379359e-01 5.36 -8.235977133e-02 -2.402532439e-01 -3.419280961e-01 5.38 -7.351751383e-02 -2.321967717e-01 -3.328080114e-01 5.40 -6.533773589e-02 -2.244315983e-01 -3.237624644e-01 5.42 -5.766383504e-02 -2.169262707e-01 -3.147682217e-01 5.44 -5.054588122e-02 -2.096708653e-01 -3.058374086e-01 5.46 -4.401609674e-02 -2.026688803e-01 -2.970035144e-01 5.48 -3.808213446e-02 -1.959488615e-01 -2.883376002e-01 5.50 -3.273419044e-02 -1.895020826e-01 -2.798540274e-01 5.52 -2.795046138e-02 -1.833072828e-01 -2.715470804e-01 5.54 -2.370127544e-02 -1.772471639e-01 -2.632654399e-01 5.56 -1.995217097e-02 -1.712550826e-01 -2.549320901e-01 5.58 -1.666615067e-02 -1.652466503e-01 -2.464416752e-01 5.60 -1.380529723e-02 -1.592269637e-01 -2.378213522e-01 5.62 -1.133190183e-02 -1.533654722e-01 -2.293431278e-01 5.64 -9.209227083e-03 -1.477352100e-01 -2.211327494e-01 5.66 -7.402000690e-03 -1.424901128e-01 -2.134357266e-01 5.68 -5.876715424e-03 -1.378109553e-01 -2.065362764e-01 5.70 -4.601793582e-03 -1.335645498e-01 -2.002461535e-01 5.72 -3.547660027e-03 -1.295302744e-01 -1.942444677e-01 5.74 -2.686756634e-03 -1.255743559e-01 -1.883391253e-01 5.76 -1.993521766e-03 -1.215665386e-01 -1.823418441e-01 5.78 -1.444351512e-03 -1.172510470e-01 -1.758746048e-01 5.80 -1.017553886e-03 -1.124592224e-01 -1.686886091e-01 5.82 -6.933031520e-04 -1.072129920e-01 -1.608194866e-01 5.84 -4.535984580e-04 -1.016071325e-01 -1.524106987e-01 5.86 -2.822288443e-04 -9.570244578e-02 -1.435536687e-01 5.88 -1.647452526e-04 -8.956550358e-02 -1.343482554e-01 5.90 -8.843926267e-05 -8.325113789e-02 -1.248767068e-01 5.92 -4.232773903e-05 -7.683395751e-02 -1.152509363e-01 5.94 -1.714232835e-05 -7.048217438e-02 -1.057232616e-01 5.96 -5.322681003e-06 -6.432462238e-02 -9.648693356e-02 5.98 -1.012337971e-06 -5.845085179e-02 -8.767627768e-02 6.00 -5.636514196e-08 -5.291954749e-02 -7.937932124e-02