# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Xu-Y-Wang-G-Qian-P-Su-Y--Ni-Pd # implementation = 2022--Xu-Y--Ni-Pd--LAMMPS--ipr1 # composition = Ni3Pd # 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 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 nan nan nan 1.04 6.284626809e+02 nan nan 1.06 5.802940234e+02 nan nan 1.08 5.355830841e+02 nan nan 1.10 4.940324714e+02 nan nan 1.12 4.554123554e+02 nan nan 1.14 4.194910352e+02 nan nan 1.16 3.860631959e+02 5.739865028e+02 6.421231060e+02 1.18 3.549591897e+02 5.335623591e+02 5.984783851e+02 1.20 3.260206352e+02 4.957110347e+02 5.577073309e+02 1.22 2.990921223e+02 4.602071902e+02 5.195581798e+02 1.24 2.740349303e+02 4.268299837e+02 4.838166786e+02 1.26 2.507432138e+02 3.954610669e+02 4.503000730e+02 1.28 2.291205024e+02 3.660106400e+02 4.188519386e+02 1.30 2.090671465e+02 3.383706352e+02 3.893317929e+02 1.32 1.904932751e+02 3.124518570e+02 3.616163491e+02 1.34 1.733133671e+02 2.881881089e+02 3.355873839e+02 1.36 1.574454673e+02 2.654992914e+02 3.111364615e+02 1.38 1.428122893e+02 2.442845114e+02 2.881671557e+02 1.40 1.293383385e+02 2.244542531e+02 2.665778211e+02 1.42 1.169568900e+02 2.059444785e+02 2.462649426e+02 1.44 1.056118322e+02 1.886985350e+02 2.271602162e+02 1.46 9.524343235e+01 1.726496394e+02 2.092236200e+02 1.48 8.578272333e+01 1.577265027e+02 1.924060703e+02 1.50 7.688396902e+01 1.438655426e+02 1.766528112e+02 1.52 6.859135774e+01 1.310185556e+02 1.619212306e+02 1.54 6.101489569e+01 1.191433638e+02 1.481772429e+02 1.56 5.374231449e+01 1.081933029e+02 1.353796273e+02 1.58 4.702740557e+01 9.811820953e+01 1.234763614e+02 1.60 4.096172244e+01 8.886628334e+01 1.124202140e+02 1.62 3.549478201e+01 8.037782848e+01 1.021758392e+02 1.64 3.057237674e+01 7.224715691e+01 9.271437387e+01 1.66 2.614935650e+01 6.475850243e+01 8.399983466e+01 1.68 2.218906260e+01 5.778303062e+01 7.577544853e+01 1.70 1.865682106e+01 5.114344870e+01 6.801828378e+01 1.72 1.552317663e+01 4.503177190e+01 6.084982058e+01 1.74 1.276200068e+01 3.950125992e+01 5.389941684e+01 1.76 1.034664493e+01 3.450754213e+01 4.743269197e+01 1.78 8.247914592e+00 3.000478380e+01 4.156518601e+01 1.80 6.434517657e+00 2.595049122e+01 3.626733543e+01 1.82 4.870827350e+00 2.230973578e+01 3.150517109e+01 1.84 3.521059422e+00 1.905383171e+01 2.724174340e+01 1.86 2.356600623e+00 1.615609034e+01 2.343949031e+01 1.88 1.354784334e+00 1.358888390e+01 2.006229621e+01 1.90 4.959239539e-01 1.132352612e+01 1.707521894e+01 1.92 -2.389044393e-01 9.331632929e+00 1.444312743e+01 1.94 -8.672179336e-01 7.585605187e+00 1.213022374e+01 1.96 -1.404469599e+00 6.058616607e+00 1.010134068e+01 1.98 -1.864577627e+00 4.724118435e+00 8.322181273e+00 2.00 -2.260711342e+00 3.555070037e+00 6.757934758e+00 2.02 -2.603578096e+00 2.527032239e+00 5.377841111e+00 2.04 -2.899479403e+00 1.619768012e+00 4.157471360e+00 2.06 -3.152679995e+00 8.160875068e-01 3.075849995e+00 2.08 -3.366826547e+00 1.032519456e-01 2.116615241e+00 2.10 -3.545921465e+00 -5.280828940e-01 1.266671340e+00 2.12 -3.694358121e+00 -1.085583775e+00 5.147652831e-01 2.14 -3.816143072e+00 -1.576699823e+00 -1.495152655e-01 2.16 -3.914470774e+00 -2.008302102e+00 -7.355201994e-01 2.18 -3.991593155e+00 -2.386016682e+00 -1.251193981e+00 2.20 -4.049384116e+00 -2.714516295e+00 -1.703407483e+00 2.22 -4.090058821e+00 -2.997857765e+00 -2.098025320e+00 2.24 -4.116669358e+00 -3.239745575e+00 -2.440199628e+00 2.26 -4.132768743e+00 -3.443723107e+00 -2.735231728e+00 2.28 -4.141463476e+00 -3.613267550e+00 -2.989298924e+00 2.30 -4.144479453e+00 -3.751882679e+00 -3.209216357e+00 2.32 -4.141950398e+00 -3.863424261e+00 -3.401197456e+00 2.34 -4.133452564e+00 -3.952295132e+00 -3.569643267e+00 2.36 -4.118455602e+00 -4.023073032e+00 -3.716957728e+00 2.38 -4.096980730e+00 -4.079741781e+00 -3.844236981e+00 2.40 -4.069498006e+00 -4.125292388e+00 -3.952253599e+00 2.42 -4.036460036e+00 -4.161745160e+00 -4.042356204e+00 2.44 -3.998340983e+00 -4.190223286e+00 -4.116317796e+00 2.46 -3.955746319e+00 -4.211151408e+00 -4.175764616e+00 2.48 -3.909339190e+00 -4.224608735e+00 -4.222195531e+00 2.50 -3.859677880e+00 -4.230647516e+00 -4.256948148e+00 2.52 -3.807112336e+00 -4.229325398e+00 -4.281185930e+00 2.54 -3.751754307e+00 -4.221001298e+00 -4.295804217e+00 2.56 -3.693612061e+00 -4.206327847e+00 -4.301523600e+00 2.58 -3.632727303e+00 -4.185857261e+00 -4.299033831e+00 2.60 -3.569352167e+00 -4.160058497e+00 -4.288911274e+00 2.62 -3.504124145e+00 -4.129404495e+00 -4.271588833e+00 2.64 -3.438096430e+00 -4.094373149e+00 -4.247417489e+00 2.66 -3.372494446e+00 -4.055434137e+00 -4.216830943e+00 2.68 -3.308310540e+00 -4.013035757e+00 -4.180630257e+00 2.70 -3.246019277e+00 -3.967596632e+00 -4.140076768e+00 2.72 -3.185568199e+00 -3.919493606e+00 -4.096670434e+00 2.74 -3.126555653e+00 -3.869040497e+00 -4.051728935e+00 2.76 -3.068443343e+00 -3.816483975e+00 -4.006037783e+00 2.78 -3.010779942e+00 -3.762014218e+00 -3.959780117e+00 2.80 -2.953355288e+00 -3.705811699e+00 -3.912704024e+00 2.82 -2.896046764e+00 -3.648072201e+00 -3.864362548e+00 2.84 -2.838754192e+00 -3.589023161e+00 -3.814370212e+00 2.86 -2.781420117e+00 -3.528938611e+00 -3.762665761e+00 2.88 -2.724017882e+00 -3.468131203e+00 -3.709443614e+00 2.90 -2.666527349e+00 -3.406902829e+00 -3.654932092e+00 2.92 -2.608926490e+00 -3.345497056e+00 -3.599366497e+00 2.94 -2.551196275e+00 -3.284082001e+00 -3.542982927e+00 2.96 -2.493334317e+00 -3.222764768e+00 -3.486015549e+00 2.98 -2.435372011e+00 -3.161625862e+00 -3.428699935e+00 3.00 -2.377417588e+00 -3.100759694e+00 -3.371265049e+00 3.02 -2.319677208e+00 -3.040287063e+00 -3.313921277e+00 3.04 -2.262436431e+00 -2.980313691e+00 -3.256845326e+00 3.06 -2.206024726e+00 -2.920884028e+00 -3.200161988e+00 3.08 -2.150774616e+00 -2.861971697e+00 -3.143927137e+00 3.10 -2.096982646e+00 -2.803532396e+00 -3.088121374e+00 3.12 -2.044875930e+00 -2.745591618e+00 -3.032661413e+00 3.14 -1.994585191e+00 -2.688318540e+00 -2.977429274e+00 3.16 -1.946124480e+00 -2.632024473e+00 -2.922325435e+00 3.18 -1.899406232e+00 -2.577072145e+00 -2.867308883e+00 3.20 -1.854292407e+00 -2.523743374e+00 -2.812398782e+00 3.22 -1.810604799e+00 -2.472089207e+00 -2.757644080e+00 3.24 -1.768138606e+00 -2.421891713e+00 -2.703098343e+00 3.26 -1.726692974e+00 -2.372758715e+00 -2.648812525e+00 3.28 -1.686110719e+00 -2.324246654e+00 -2.594833459e+00 3.30 -1.646315908e+00 -2.275978061e+00 -2.541195919e+00 3.32 -1.607333599e+00 -2.227748043e+00 -2.487920249e+00 3.34 -1.569279366e+00 -2.179604656e+00 -2.435002517e+00 3.36 -1.532318313e+00 -2.131747100e+00 -2.382393572e+00 3.38 -1.496607485e+00 -2.084402914e+00 -2.330006427e+00 3.40 -1.462245186e+00 -2.037798325e+00 -2.277755888e+00 3.42 -1.429244352e+00 -1.992131498e+00 -2.225617770e+00 3.44 -1.397522572e+00 -1.947547221e+00 -2.173691411e+00 3.46 -1.366926072e+00 -1.904127505e+00 -2.122246895e+00 3.48 -1.337269131e+00 -1.861905877e+00 -2.071722030e+00 3.50 -1.308361725e+00 -1.820894840e+00 -2.022630896e+00 3.52 -1.280045776e+00 -1.781089605e+00 -1.975444412e+00 3.54 -1.252231454e+00 -1.742470318e+00 -1.930478834e+00 3.56 -1.224889937e+00 -1.705005520e+00 -1.887824258e+00 3.58 -1.198005807e+00 -1.668655900e+00 -1.847347637e+00 3.60 -1.171569481e+00 -1.633377960e+00 -1.808767057e+00 3.62 -1.145577001e+00 -1.599127159e+00 -1.771724357e+00 3.64 -1.120028934e+00 -1.565859589e+00 -1.735852976e+00 3.66 -1.094928388e+00 -1.533532378e+00 -1.700843495e+00 3.68 -1.070278797e+00 -1.502103585e+00 -1.666510176e+00 3.70 -1.046082914e+00 -1.471531359e+00 -1.632798591e+00 3.72 -1.022344370e+00 -1.441772796e+00 -1.599688439e+00 3.74 -9.990720206e-01 -1.412782799e+00 -1.567166887e+00 3.76 -9.762859458e-01 -1.384513229e+00 -1.535227693e+00 3.78 -9.540222393e-01 -1.356912252e+00 -1.503869429e+00 3.80 -9.323329389e-01 -1.329923721e+00 -1.473092768e+00 3.82 -9.112782391e-01 -1.303486686e+00 -1.442897110e+00 3.84 -8.909116193e-01 -1.277538999e+00 -1.413277653e+00 3.86 -8.712638153e-01 -1.252023619e+00 -1.384223743e+00 3.88 -8.523367536e-01 -1.226891895e+00 -1.355718978e+00 3.90 -8.341047444e-01 -1.202107036e+00 -1.327742714e+00 3.92 -8.165183513e-01 -1.177644500e+00 -1.300275415e+00 3.94 -7.995104413e-01 -1.153486678e+00 -1.273303375e+00 3.96 -7.830025448e-01 -1.129624775e+00 -1.246819866e+00 3.98 -7.669119582e-01 -1.106064288e+00 -1.220825177e+00 4.00 -7.511609582e-01 -1.082830513e+00 -1.195325933e+00 4.02 -7.356802462e-01 -1.059971211e+00 -1.170333636e+00 4.04 -7.204059120e-01 -1.037553036e+00 -1.145862848e+00 4.06 -7.052851066e-01 -1.015650412e+00 -1.121929797e+00 4.08 -6.902818704e-01 -9.943299884e-01 -1.098551168e+00 4.10 -6.753800174e-01 -9.736369441e-01 -1.075742933e+00 4.12 -6.605825445e-01 -9.535885743e-01 -1.053519409e+00 4.14 -6.459081761e-01 -9.341760402e-01 -1.031892588e+00 4.16 -6.313862315e-01 -9.153711139e-01 -1.010871699e+00 4.18 -6.170508320e-01 -8.971341450e-01 -9.904629235e-01 4.20 -6.029349188e-01 -8.794235438e-01 -9.706692982e-01 4.22 -5.890636901e-01 -8.622036572e-01 -9.514905444e-01 4.24 -5.754465264e-01 -8.454506010e-01 -9.329228865e-01 4.26 -5.620760836e-01 -8.291493588e-01 -9.149586420e-01 4.28 -5.489413796e-01 -8.132787243e-01 -8.975855528e-01 4.30 -5.360313900e-01 -7.978062365e-01 -8.807864617e-01 4.32 -5.233202123e-01 -7.826869199e-01 -8.645413446e-01 4.34 -5.107647216e-01 -7.678639883e-01 -8.488277476e-01 4.36 -4.983253799e-01 -7.532723213e-01 -8.336195432e-01 4.38 -4.859675844e-01 -7.388446350e-01 -8.188855239e-01 4.40 -4.736617641e-01 -7.245195086e-01 -8.045880641e-01 4.42 -4.613834837e-01 -7.102494572e-01 -7.906822661e-01 4.44 -4.491135448e-01 -6.960069037e-01 -7.771159876e-01 4.46 -4.368380277e-01 -6.817865642e-01 -7.638311497e-01 4.48 -4.245483108e-01 -6.676039116e-01 -7.507666412e-01 4.50 -4.122409732e-01 -6.534906056e-01 -7.378627477e-01 4.52 -3.999176069e-01 -6.394882125e-01 -7.250657372e-01 4.54 -3.875845057e-01 -6.256410603e-01 -7.123307186e-01 4.56 -3.752522629e-01 -6.119882914e-01 -6.996255199e-01 4.58 -3.629352914e-01 -5.985540355e-01 -6.869340110e-01 4.60 -3.506513320e-01 -5.853411161e-01 -6.742576641e-01 4.62 -3.384210478e-01 -5.723451296e-01 -6.616151145e-01 4.64 -3.262677832e-01 -5.595622573e-01 -6.490395974e-01 4.66 -3.142201147e-01 -5.469863341e-01 -6.365742489e-01 4.68 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