# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2024--Hayakawa-S-Xu-H--Fe-Ni-Al # implementation = 2024--Hayakawa-S--Fe-Ni-Al--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2025-12-17 r Fe Fe Al Ni Fe Ni Al Fe Ni Ni Al Al 0.02 3.997563110e+05 2.185788700e+05 4.294776764e+05 2.034907212e+05 4.614623372e+05 1.038493235e+05 0.04 1.681053519e+05 9.302505114e+04 1.802631289e+05 8.678038778e+04 1.933471204e+05 4.502058573e+04 0.06 9.593571999e+04 5.361827092e+04 1.027138850e+05 5.010353012e+04 1.100093925e+05 2.635264764e+04 0.08 6.239868573e+04 3.518019028e+04 6.671591327e+04 3.292267230e+04 7.136353064e+04 1.752602390e+04 0.10 4.370879816e+04 2.484159952e+04 4.667391881e+04 2.327888625e+04 4.986670755e+04 1.252944653e+04 0.12 3.212418815e+04 1.839703999e+04 3.426234574e+04 1.726161968e+04 3.656534283e+04 9.387554911e+03 0.14 2.442143953e+04 1.408853399e+04 2.601692592e+04 1.323506265e+04 2.773602595e+04 7.269631917e+03 0.16 1.903867804e+04 1.106127637e+04 2.025998229e+04 1.040332221e+04 2.157647705e+04 5.769450207e+03 0.18 1.513557255e+04 8.854023614e+03 1.608927096e+04 8.336719460e+03 1.711783037e+04 4.666728300e+03 0.20 1.222364464e+04 7.198016168e+03 1.298051353e+04 6.784779299e+03 1.379728309e+04 3.832578237e+03 0.22 1.000151003e+04 5.927082961e+03 1.061034466e+04 5.592578590e+03 1.126781640e+04 3.187029722e+03 0.24 8.274232686e+03 4.933521071e+03 8.769682396e+03 4.659670031e+03 9.305127225e+03 2.678087113e+03 0.26 6.910830441e+03 4.144799958e+03 7.318093436e+03 3.918385115e+03 7.758614069e+03 2.270627246e+03 0.28 5.820501627e+03 3.510510559e+03 6.158267360e+03 3.321675341e+03 6.523964980e+03 1.940160045e+03 0.30 4.938646165e+03 2.994684851e+03 5.221008683e+03 2.835955431e+03 5.527041971e+03 1.669148252e+03 0.32 4.218293078e+03 2.571083663e+03 4.456033830e+03 2.436711922e+03 4.713999213e+03 1.444746059e+03 0.34 3.624651567e+03 2.220200540e+03 3.826121718e+03 2.105710816e+03 4.045002526e+03 1.257359965e+03 0.36 3.131539193e+03 1.927297051e+03 3.303279714e+03 1.829166436e+03 3.490113100e+03 1.099704522e+03 0.38 2.718977364e+03 1.681079425e+03 2.866162933e+03 1.596507925e+03 3.026517195e+03 9.661660190e+02 0.40 2.371534802e+03 1.472786026e+03 2.498296675e+03 1.399528617e+03 2.636618368e+03 8.523634471e+02 0.42 2.077163067e+03 1.295545050e+03 2.186827207e+03 1.231787191e+03 2.306697109e+03 7.548391953e+02 0.44 1.826363364e+03 1.143914151e+03 1.921628249e+03 1.088178363e+03 2.025952452e+03 6.708370588e+02 0.46 1.611581027e+03 1.013545142e+03 1.694651879e+03 9.646201039e+02 1.785806046e+03 5.981402520e+02 0.48 1.426759315e+03 9.009362727e+02 1.499450451e+03 8.578224920e+02 1.579389800e+03 5.349514431e+02 0.50 1.267006534e+03 8.032468802e+02 1.330820120e+03 7.651146715e+02 1.401164054e+03 4.798027215e+02 0.52 1.128344922e+03 7.181571118e+02 1.184532084e+03 6.843138348e+02 1.246629860e+03 4.314872147e+02 0.54 1.007519315e+03 6.437606598e+02 1.057127919e+03 6.136249829e+02 1.112110007e+03 3.890065872e+02 0.56 9.018500145e+02 5.784819731e+02 9.457623121e+02 5.515635131e+02 9.945808570e+02 3.515303339e+02 0.58 8.091187111e+02 5.210118143e+02 8.480811931e+02 4.968949243e+02 8.915421096e+02 3.183639384e+02 0.60 7.274793490e+02 4.702567049e+02 7.621265773e+02 4.485874848e+02 8.009151805e+02 2.889237610e+02 0.62 6.553879834e+02 4.252989804e+02 6.862617348e+02 4.057748096e+02 7.209633311e+02 2.627170875e+02 0.64 5.915472189e+02 3.853650185e+02 6.191119533e+02 3.677260734e+02 6.502284837e+02 2.393261675e+02 0.66 5.348619265e+02 3.497998123e+02 5.595173559e+02 3.338221565e+02 5.874809240e+02 2.183953661e+02 0.68 4.844037422e+02 3.180465038e+02 5.064951003e+02 3.035364303e+02 5.316790289e+02 1.996207580e+02 0.70 4.393824529e+02 2.896298205e+02 4.592089286e+02 2.764191968e+02 4.819368432e+02 1.827416559e+02 0.72 3.991228108e+02 2.641426032e+02 4.169445099e+02 2.520850234e+02 4.374978399e+02 1.675336776e+02 0.74 3.630456562e+02 2.412347949e+02 3.790893759e+02 2.302023844e+02 3.977135780e+02 1.538030449e+02 0.76 3.306524742e+02 2.206044006e+02 3.451165149e+02 2.104851507e+02 3.620262613e+02 1.413818746e+02 0.78 3.015127057e+02 2.019900321e+02 3.145708985e+02 1.926855680e+02 3.299544215e+02 1.301242730e+02 0.80 2.752532739e+02 1.851647356e+02 2.870583669e+02 1.765884388e+02 3.010811126e+02 1.199030831e+02 0.82 2.515499065e+02 1.699308601e+02 2.622364234e+02 1.620062832e+02 2.750441367e+02 1.106071649e+02 0.84 2.301199148e+02 1.561157755e+02 2.398065773e+02 1.487752984e+02 2.515279180e+02 1.021391138e+02 0.86 2.107161635e+02 1.435682865e+02 2.195079527e+02 1.367519728e+02 2.302567214e+02 9.441334028e+01 0.88 1.931220148e+02 1.321556180e+02 2.011119311e+02 1.258102389e+02 2.109889704e+02 8.735444659e+01 0.90 1.771470753e+02 1.217608735e+02 1.844176464e+02 1.158390714e+02 1.935124708e+02 8.089585208e+01 0.92 1.626236050e+02 1.122808838e+02 1.692481824e+02 1.067404531e+02 1.776403790e+02 7.497862425e+01 0.94 1.494034754e+02 1.036243818e+02 1.554473520e+02 9.842764848e+01 1.632077895e+02 6.955048245e+01 0.96 1.373555841e+02 9.571044747e+01 1.428769617e+02 9.082373284e+01 1.500688354e+02 6.456494597e+01 0.98 1.263636506e+02 8.846718068e+01 1.314144784e+02 8.386033558e+01 1.380942176e+02 5.998060376e+01 1.00 1.163243313e+02 8.183056385e+01 1.209510354e+02 7.747656373e+01 1.271690921e+02 5.576048674e+01 1.02 1.071456027e+02 7.574348541e+01 1.113897221e+02 7.161807688e+01 1.171912589e+02 5.187152680e+01 1.04 9.874537031e+01 7.015489855e+01 1.026441129e+02 6.623629028e+01 1.080696043e+02 4.828408945e+01 1.06 9.105026898e+01 6.501909480e+01 9.463699817e+01 6.128768654e+01 9.972275698e+01 4.497156904e+01 1.08 8.399462494e+01 6.029507502e+01 8.729928730e+01 5.673321937e+01 9.207792712e+01 4.191003738e+01 1.10 7.751955585e+01 5.594600400e+01 8.056905898e+01 5.253779585e+01 8.506989790e+01 3.907793760e+01 1.12 7.156980166e+01 5.202546045e+01 7.468313846e+01 4.864148059e+01 7.856533442e+01 3.640919004e+01 1.14 6.608751054e+01 4.855673604e+01 6.977921901e+01 4.499458379e+01 7.245816633e+01 3.385394584e+01 1.16 6.102322421e+01 4.547035013e+01 6.568362797e+01 4.158106744e+01 6.672972955e+01 3.141555972e+01 1.18 5.633683835e+01 4.270809387e+01 6.225733018e+01 3.838614096e+01 6.136204133e+01 2.909608934e+01 1.20 5.199528044e+01 4.022093298e+01 5.938781300e+01 3.539614480e+01 5.633776246e+01 2.689641737e+01 1.22 4.797072506e+01 3.796734488e+01 5.698295216e+01 3.259844515e+01 5.164016361e+01 2.481637515e+01 1.24 4.423923701e+01 3.591199580e+01 5.496633458e+01 2.998133902e+01 4.725309591e+01 2.285486571e+01 1.26 4.077975340e+01 3.402468595e+01 5.327366491e+01 2.753396885e+01 4.316096539e+01 2.100998433e+01 1.28 3.757333248e+01 3.227950733e+01 5.184998672e+01 2.524624561e+01 3.934871099e+01 1.927913486e+01 1.30 3.460261083e+01 3.065417091e+01 5.064752464e+01 2.310877973e+01 3.580178562e+01 1.765914035e+01 1.32 3.185142181e+01 2.912946937e+01 4.962400688e+01 2.111281905e+01 3.250614002e+01 1.614634716e+01 1.34 2.930453714e+01 2.768884872e+01 4.874136731e+01 1.925019292e+01 2.944820906e+01 1.473672157e+01 1.36 2.694750114e+01 2.631806738e+01 4.796475413e+01 1.751326184e+01 2.661490019e+01 1.342593848e+01 1.38 2.476653331e+01 2.500492542e+01 4.726179340e+01 1.589487209e+01 2.399358361e+01 1.220946187e+01 1.40 2.274847959e+01 2.373904980e+01 4.660207044e+01 1.438831461e+01 2.157208404e+01 1.108261704e+01 1.42 2.088079736e+01 2.251172366e+01 4.595680281e+01 1.298728787e+01 1.933867367e+01 1.004065451e+01 1.44 1.915156185e+01 2.131574970e+01 4.529868535e+01 1.168586437e+01 1.728206615e+01 9.078806046e+00 1.46 1.754948497e+01 2.014533890e+01 4.460189186e+01 1.047846053e+01 1.539141127e+01 8.192332966e+00 1.48 1.606393939e+01 1.899601696e+01 4.384221929e+01 9.359809995e+00 1.365629018e+01 7.376567202e+00 1.50 1.468498272e+01 1.786454193e+01 4.299735951e+01 8.324940072e+00 1.206671095e+01 6.626945635e+00 1.52 1.340337790e+01 1.674882704e+01 4.204728087e+01 7.369151325e+00 1.061310397e+01 5.939038194e+00 1.54 1.221060733e+01 1.564786347e+01 4.097469662e+01 6.487999698e+00 9.286315617e+00 5.308570339e+00 1.56 1.109887888e+01 1.456163951e+01 3.976558617e+01 5.677280020e+00 8.077604585e+00 4.731440311e+00 1.58 1.006112302e+01 1.349105229e+01 3.840973098e+01 4.933009262e+00 6.978638050e+00 4.203731823e+00 1.60 9.090980627e+00 1.243780936e+01 3.690123369e+01 4.251407090e+00 5.981486425e+00 3.721722759e+00 1.62 8.182781629e+00 1.140431871e+01 3.523897306e+01 3.628870783e+00 5.078617555e+00 3.281890367e+00 1.64 7.331514909e+00 1.039356689e+01 3.342694705e+01 3.061941805e+00 4.262890353e+00 2.880913430e+00 1.66 6.532790312e+00 9.408985849e+00 3.147445771e+01 2.547262378e+00 3.527547831e+00 2.515671879e+00 1.68 5.782793642e+00 8.454310177e+00 2.939609667e+01 2.081522465e+00 2.866209452e+00 2.183244264e+00 1.70 5.078235817e+00 7.533427793e+00 2.721149885e+01 1.661399966e+00 2.272862815e+00 1.880903459e+00 1.72 4.416297409e+00 6.650227656e+00 2.494484561e+01 1.283499395e+00 1.741854691e+00 1.606110962e+00 1.74 3.794569898e+00 5.808449150e+00 2.262411579e+01 9.443202921e-01 1.267881366e+00 1.356510086e+00 1.76 3.210995053e+00 5.011538169e+00 2.028010289e+01 6.403598562e-01 8.459783662e-01 1.129918312e+00 1.78 2.663803874e+00 4.262515174e+00 1.794523817e+01 3.682159710e-01 4.715095879e-01 9.243190474e-01 1.80 2.151456584e+00 3.563860358e+00 1.565227898e+01 1.246416877e-01 1.401558889e-01 7.378529919e-01 1.82 1.672585163e+00 2.917420590e+00 1.343293892e+01 -9.340546623e-02 -1.520967952e-01 5.688092801e-01 1.84 1.225939931e+00 2.324341937e+00 1.131654688e+01 -2.887229857e-01 -4.089697754e-01 4.156165545e-01 1.86 8.103416207e-01 1.785030489e+00 9.328826047e+00 -4.638360963e-01 -6.339042492e-01 2.768340869e-01 1.88 4.246403178e-01 1.299142768e+00 7.490878437e+00 -6.209858714e-01 -8.300742357e-01 1.511430496e-01 1.90 6.768249105e-02 8.656055464e-01 5.818446552e+00 -7.621326065e-01 -1.000399708e+00 3.733801294e-02 1.92 -2.617129119e-01 4.826633218e-01 4.321501970e+00 -8.889721610e-01 -1.147559824e+00 -6.568126682e-02 1.94 -5.647686525e-01 1.479502287e-01 3.004183156e+00 -1.002961431e+00 -1.274006214e+00 -1.589177242e-01 1.96 -8.427534571e-01 -1.414180548e-01 1.865074728e+00 -1.105348472e+00 -1.381976220e+00 -2.432844905e-01 1.98 -1.096976622e+00 -3.887378409e-01 8.977912127e-01 -1.197202810e+00 -1.473506026e+00 -3.196120057e-01 2.00 -1.328773756e+00 -5.976023726e-01 9.180366035e-02 -1.279442384e+00 -1.550443607e+00 -3.886547281e-01 2.02 -1.539484860e+00 -7.717843648e-01 -5.665699741e-01 -1.352854708e+00 -1.614461428e+00 -4.510974321e-01 2.04 -1.730426136e+00 -9.151219864e-01 -1.093098001e+00 -1.418111264e+00 -1.667068836e+00 -5.075610972e-01 2.06 -1.902856772e+00 -1.031413550e+00 -1.504577434e+00 -1.475775418e+00 -1.709624087e+00 -5.586083933e-01 2.08 -2.057941279e+00 -1.124325162e+00 -1.817861277e+00 -1.526304982e+00 -1.743345969e+00 -6.047487729e-01 2.10 -2.196706751e+00 -1.197314578e+00 -2.049029099e+00 -1.570051279e+00 -1.769325030e+00 -6.464432246e-01 2.12 -2.320003646e+00 -1.258449741e+00 -2.218663130e+00 -1.608929569e+00 -1.790473189e+00 -6.852655607e-01 2.14 -2.428575868e+00 -1.313875429e+00 -2.342483551e+00 -1.644832952e+00 -1.809063167e+00 -7.225325231e-01 2.16 -2.523158624e+00 -1.363952259e+00 -2.427996583e+00 -1.677991749e+00 -1.825139631e+00 -7.582833444e-01 2.18 -2.604487155e+00 -1.409019267e+00 -2.482321214e+00 -1.708624412e+00 -1.838751699e+00 -7.925547436e-01 2.20 -2.673296738e+00 -1.449395064e+00 -2.512197387e+00 -1.736938019e+00 -1.849952631e+00 -8.253810257e-01 2.22 -2.730322684e+00 -1.485379121e+00 -2.523994481e+00 -1.763128834e+00 -1.858799583e+00 -8.567942296e-01 2.24 -2.776300340e+00 -1.517252933e+00 -2.523719786e+00 -1.787382838e+00 -1.865353349e+00 -8.868242815e-01 2.26 -2.811965092e+00 -1.545281132e+00 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