# 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 = Al3Ni # 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 3.647943400e+02 nan nan 1.04 3.348628107e+02 nan nan 1.06 3.082013021e+02 nan nan 1.08 2.844008817e+02 nan nan 1.10 2.631094602e+02 3.824580630e+02 nan 1.12 2.439733672e+02 nan nan 1.14 2.266610762e+02 3.302997942e+02 3.677898603e+02 1.16 2.109046867e+02 3.075881906e+02 3.410872792e+02 1.18 1.964682201e+02 2.867804180e+02 3.170913076e+02 1.20 1.831260464e+02 2.676633631e+02 2.954522184e+02 1.22 1.707509732e+02 2.500483145e+02 2.758413648e+02 1.24 1.592267358e+02 2.337675278e+02 2.578467523e+02 1.26 1.484584752e+02 2.186722255e+02 2.412566825e+02 1.28 1.383647645e+02 2.046326325e+02 2.259243543e+02 1.30 1.288737295e+02 1.915270960e+02 2.117195174e+02 1.32 1.199224915e+02 1.792337923e+02 1.985270372e+02 1.34 1.114849922e+02 1.676760073e+02 1.862442633e+02 1.36 1.035285707e+02 1.567894539e+02 1.747799909e+02 1.38 9.600612594e+01 1.465186288e+02 1.640528283e+02 1.40 8.869817737e+01 1.368149411e+02 1.539893622e+02 1.42 8.143373707e+01 1.276367191e+02 1.445239339e+02 1.44 7.434774140e+01 1.189489986e+02 1.355978631e+02 1.46 6.754366608e+01 1.107449603e+02 1.271589268e+02 1.48 6.109799055e+01 1.030087787e+02 1.191616177e+02 1.50 5.503221034e+01 9.570810699e+01 1.115821148e+02 1.52 4.933990258e+01 8.874353128e+01 1.043903656e+02 1.54 4.401714365e+01 8.186952291e+01 9.755240587e+01 1.56 3.906158625e+01 7.517099095e+01 9.100233404e+01 1.58 3.447077236e+01 6.873887081e+01 8.447923539e+01 1.60 3.024113706e+01 6.264086608e+01 7.803375932e+01 1.62 2.636768537e+01 5.691976769e+01 7.175940334e+01 1.64 2.284328272e+01 5.157201244e+01 6.572993277e+01 1.66 1.965804808e+01 4.658513535e+01 6.000041344e+01 1.68 1.679929797e+01 4.194671438e+01 5.458198572e+01 1.70 1.425169235e+01 3.764416204e+01 4.946905278e+01 1.72 1.199731848e+01 3.366461758e+01 4.465729787e+01 1.74 1.000989924e+01 2.999487720e+01 4.014349348e+01 1.76 8.267165697e+00 2.662155922e+01 3.592518684e+01 1.78 6.748213431e+00 2.353112734e+01 3.199968445e+01 1.80 5.431064933e+00 2.070966901e+01 2.836313056e+01 1.82 4.293572488e+00 1.814292409e+01 2.501003029e+01 1.84 3.314318979e+00 1.580310806e+01 2.193316148e+01 1.86 2.473184843e+00 1.366961000e+01 1.912400909e+01 1.88 1.751448414e+00 1.173298455e+01 1.657321097e+01 1.90 1.111502184e+00 9.982691479e+00 1.427035906e+01 1.92 5.303232117e-01 8.407334852e+00 1.220344894e+01 1.94 3.233806108e-03 6.995052683e+00 1.035898801e+01 1.96 -4.742360969e-01 5.733973359e+00 8.722333137e+00 1.98 -9.062544161e-01 4.612441040e+00 7.277908472e+00 2.00 -1.296536646e+00 3.618994209e+00 6.009508756e+00 2.02 -1.648279477e+00 2.742242640e+00 4.900763769e+00 2.04 -1.964305121e+00 1.970997107e+00 3.935586066e+00 2.06 -2.247229386e+00 1.294548704e+00 3.098454584e+00 2.08 -2.499509216e+00 7.028418332e-01 2.374538777e+00 2.10 -2.723457911e+00 1.864835395e-01 1.749879943e+00 2.12 -2.922112386e+00 -2.753079226e-01 1.193510007e+00 2.14 -3.098188692e+00 -6.989527408e-01 6.811989611e-01 2.16 -3.253309674e+00 -1.086782411e+00 2.100171302e-01 2.18 -3.388929969e+00 -1.441075814e+00 -2.228847270e-01 2.20 -3.506316974e+00 -1.763970210e+00 -6.202805928e-01 2.22 -3.606634020e+00 -2.057367756e+00 -9.847745941e-01 2.24 -3.691081162e+00 -2.322941896e+00 -1.318699278e+00 2.26 -3.760927602e+00 -2.562159572e+00 -1.624047824e+00 2.28 -3.817416769e+00 -2.776359774e+00 -1.902559787e+00 2.30 -3.861731542e+00 -2.966859674e+00 -2.155859007e+00 2.32 -3.894985466e+00 -3.134960260e+00 -2.385497022e+00 2.34 -3.918220481e+00 -3.281936925e+00 -2.592970012e+00 2.36 -3.932405532e+00 -3.409034760e+00 -2.779717935e+00 2.38 -3.938436007e+00 -3.517463413e+00 -2.947117834e+00 2.40 -3.937136707e+00 -3.608397710e+00 -3.096490632e+00 2.42 -3.929284866e+00 -3.683039384e+00 -3.229123628e+00 2.44 -3.915608704e+00 -3.742700109e+00 -3.346293443e+00 2.46 -3.896708764e+00 -3.788804187e+00 -3.449280244e+00 2.48 -3.873022680e+00 -3.822808008e+00 -3.539372041e+00 2.50 -3.844858405e+00 -3.846147592e+00 -3.617801085e+00 2.52 -3.812434744e+00 -3.860226573e+00 -3.685678312e+00 2.54 -3.775937888e+00 -3.866403415e+00 -3.743931100e+00 2.56 -3.735572150e+00 -3.865949326e+00 -3.793275989e+00 2.58 -3.691581682e+00 -3.860010811e+00 -3.834283682e+00 2.60 -3.644270593e+00 -3.849600813e+00 -3.867480759e+00 2.62 -3.594019361e+00 -3.835572013e+00 -3.893366603e+00 2.64 -3.541259374e+00 -3.818593608e+00 -3.912409366e+00 2.66 -3.486419827e+00 -3.799187304e+00 -3.925048447e+00 2.68 -3.429916367e+00 -3.777734538e+00 -3.931698784e+00 2.70 -3.372148100e+00 -3.754485099e+00 -3.932754997e+00 2.72 -3.313495008e+00 -3.729608343e+00 -3.928589975e+00 2.74 -3.254316062e+00 -3.703225440e+00 -3.919545138e+00 2.76 -3.194948221e+00 -3.675419377e+00 -3.905928616e+00 2.78 -3.135706511e+00 -3.646250330e+00 -3.888020701e+00 2.80 -3.076885396e+00 -3.615772999e+00 -3.866085903e+00 2.82 -3.018761512e+00 -3.584048284e+00 -3.840379525e+00 2.84 -2.961597820e+00 -3.551133398e+00 -3.811155789e+00 2.86 -2.905646779e+00 -3.517082115e+00 -3.778677397e+00 2.88 -2.851131786e+00 -3.481954737e+00 -3.743222481e+00 2.90 -2.798211387e+00 -3.445820727e+00 -3.705091894e+00 2.92 -2.746969333e+00 -3.408739716e+00 -3.664617255e+00 2.94 -2.697418695e+00 -3.370755508e+00 -3.622160378e+00 2.96 -2.649508762e+00 -3.331903020e+00 -3.578078452e+00 2.98 -2.603144548e+00 -3.292213470e+00 -3.532688515e+00 3.00 -2.558203203e+00 -3.251717298e+00 -3.486261092e+00 3.02 -2.514539774e+00 -3.210447177e+00 -3.439016048e+00 3.04 -2.471992068e+00 -3.168441262e+00 -3.391125011e+00 3.06 -2.430392304e+00 -3.125745286e+00 -3.342736308e+00 3.08 -2.389575473e+00 -3.082407720e+00 -3.293983899e+00 3.10 -2.349385164e+00 -3.038477613e+00 -3.244988554e+00 3.12 -2.309678418e+00 -2.994007897e+00 -3.195859205e+00 3.14 -2.270329628e+00 -2.949059762e+00 -3.146694666e+00 3.16 -2.231233902e+00 -2.903707663e+00 -3.097585750e+00 3.18 -2.192310291e+00 -2.858039976e+00 -3.048617824e+00 3.20 -2.153503686e+00 -2.812147603e+00 -2.999873839e+00 3.22 -2.114785952e+00 -2.766116640e+00 -2.951437735e+00 3.24 -2.076156603e+00 -2.720028038e+00 -2.903393678e+00 3.26 -2.037637467e+00 -2.673958638e+00 -2.855811684e+00 3.28 -1.999256946e+00 -2.627981189e+00 -2.808741058e+00 3.30 -1.961044895e+00 -2.582160914e+00 -2.762210356e+00 3.32 -1.923031986e+00 -2.536555132e+00 -2.716228063e+00 3.34 -1.885249007e+00 -2.491214990e+00 -2.670783816e+00 3.36 -1.847726070e+00 -2.446187236e+00 -2.625850100e+00 3.38 -1.810491757e+00 -2.401516019e+00 -2.581384444e+00 3.40 -1.773573656e+00 -2.357247410e+00 -2.537334956e+00 3.42 -1.737000108e+00 -2.313434247e+00 -2.493648538e+00 3.44 -1.700800058e+00 -2.270127031e+00 -2.450275007e+00 3.46 -1.665002437e+00 -2.227367009e+00 -2.407170061e+00 3.48 -1.629635474e+00 -2.185185865e+00 -2.364297840e+00 3.50 -1.594725951e+00 -2.143604777e+00 -2.321633145e+00 3.52 -1.560298423e+00 -2.102634331e+00 -2.279163526e+00 3.54 -1.526374388e+00 -2.062277199e+00 -2.236890737e+00 3.56 -1.492971436e+00 -2.022539862e+00 -2.194831564e+00 3.58 -1.460102395e+00 -1.983431027e+00 -2.153018313e+00 3.60 -1.427774450e+00 -1.944955931e+00 -2.111499109e+00 3.62 -1.395988952e+00 -1.907116357e+00 -2.070337978e+00 3.64 -1.364743789e+00 -1.869911047e+00 -2.029614695e+00 3.66 -1.334032322e+00 -1.833336122e+00 -1.989419127e+00 3.68 -1.303842853e+00 -1.797385538e+00 -1.949841249e+00 3.70 -1.274159131e+00 -1.762051502e+00 -1.910967979e+00 3.72 -1.244960843e+00 -1.727324889e+00 -1.872882066e+00 3.74 -1.216224101e+00 -1.693195625e+00 -1.835661844e+00 3.76 -1.187922502e+00 -1.659653023e+00 -1.799381101e+00 3.78 -1.160030245e+00 -1.626686071e+00 -1.764107603e+00 3.80 -1.132523660e+00 -1.594283692e+00 -1.729895155e+00 3.82 -1.105381508e+00 -1.562434912e+00 -1.696778925e+00 3.84 -1.078585211e+00 -1.531129021e+00 -1.664775218e+00 3.86 -1.052119029e+00 -1.500355644e+00 -1.633881460e+00 3.88 -1.025970191e+00 -1.470104782e+00 -1.604076190e+00 3.90 -1.000128982e+00 -1.440366788e+00 -1.575319203e+00 3.92 -9.745887971e-01 -1.411132310e+00 -1.547556341e+00 3.94 -9.493461306e-01 -1.382392180e+00 -1.520728278e+00 3.96 -9.244005443e-01 -1.354137270e+00 -1.494772804e+00 3.98 -8.997545818e-01 -1.326358304e+00 -1.469625595e+00 4.00 -8.754136403e-01 -1.299045647e+00 -1.445220940e+00 4.02 -8.513857000e-01 -1.272189059e+00 -1.421492445e+00 4.04 -8.276804459e-01 -1.245777426e+00 -1.398373692e+00 4.06 -8.043084717e-01 -1.219798477e+00 -1.375798862e+00 4.08 -7.812809481e-01 -1.194238474e+00 -1.353703305e+00 4.10 -7.586093466e-01 -1.169081901e+00 -1.332024080e+00 4.12 -7.363051612e-01 -1.144311138e+00 -1.310700423e+00 4.14 -7.143796100e-01 -1.119906280e+00 -1.289674187e+00 4.16 -6.928433764e-01 -1.095846718e+00 -1.268890220e+00 4.18 -6.717063114e-01 -1.072113174e+00 -1.248296702e+00 4.20 -6.509771750e-01 -1.048688031e+00 -1.227845433e+00 4.22 -6.306634757e-01 -1.025555454e+00 -1.207492064e+00 4.24 -6.107717718e-01 -1.002701484e+00 -1.187196302e+00 4.26 -5.913078437e-01 -9.801141108e-01 -1.166922046e+00 4.28 -5.722766132e-01 -9.577833320e-01 -1.146637506e+00 4.30 -5.536820755e-01 -9.357011853e-01 -1.126315257e+00 4.32 -5.355272531e-01 -9.138617694e-01 -1.105932271e+00 4.34 -5.178141675e-01 -8.922612126e-01 -1.085469907e+00 4.36 -5.005438208e-01 -8.708973694e-01 -1.064913862e+00 4.38 -4.837162024e-01 -8.497692946e-01 -1.044254095e+00 4.40 -4.673303024e-01 -8.288770654e-01 -1.023484720e+00 4.42 -4.513841459e-01 -8.082216835e-01 -1.002603866e+00 4.44 -4.358748425e-01 -7.878049884e-01 -9.816135133e-01 4.46 -4.207986496e-01 -7.676295641e-01 -9.605193094e-01 4.48 -4.061510473e-01 -7.476986452e-01 -9.393303329e-01 4.50 -3.919268192e-01 -7.280160043e-01 -9.180588322e-01 4.52 -3.781201504e-01 -7.085856035e-01 -8.967199612e-01 4.54 -3.647247588e-01 -6.894112332e-01 -8.753314688e-01 4.56 -3.517340214e-01 -6.704963041e-01 -8.539131018e-01 4.58 -3.391410468e-01 -6.518439490e-01 -8.324859353e-01 4.60 -3.269388400e-01 -6.334572909e-01 -8.110720132e-01 4.62 -3.151205329e-01 -6.153394451e-01 -7.896939866e-01 4.64 -3.036793593e-01 -5.974934869e-01 -7.683747912e-01 4.66 -2.926085696e-01 -5.799224126e-01 -7.471372766e-01 4.68 -2.819009612e-01 -5.626291165e-01 -7.260038886e-01 4.70 -2.715485751e-01 -5.456163605e-01 -7.049963270e-01 4.72 -2.615432241e-01 -5.288867451e-01 -6.841353377e-01 4.74 -2.518759834e-01 -5.124426930e-01 -6.634407883e-01 4.76 -2.425379603e-01 -4.962864250e-01 -6.429315317e-01 4.78 -2.335195671e-01 -4.804199437e-01 -6.226252632e-01 4.80 -2.248114637e-01 -4.648450170e-01 -6.025389133e-01 4.82 -2.164038025e-01 -4.495631650e-01 -5.826890020e-01 4.84 -2.082869260e-01 -4.345756561e-01 -5.630915823e-01 4.86 -2.004511567e-01 -4.198835042e-01 -5.437621525e-01 4.88 -1.928863026e-01 -4.054874585e-01 -5.247155849e-01 4.90 -1.855829504e-01 -3.913879852e-01 -5.059660583e-01 4.92 -1.785316531e-01 -3.775852995e-01 -4.875270012e-01 4.94 -1.717230057e-01 -3.640793984e-01 -4.694110521e-01 4.96 -1.651484688e-01 -3.508699784e-01 -4.516300194e-01 4.98 -1.587988032e-01 -3.379565217e-01 -4.341948595e-01 5.00 -1.526640215e-01 -3.253383652e-01 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