# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Xu-Y-Wang-G-Qian-P-Su-Y--Ni-Rh # implementation = 2022--Xu-Y--Ni-Rh--LAMMPS--ipr1 # composition = Ni3Rh # 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 2022-05-24 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 5.441520139e+02 nan nan 1.04 5.008338015e+02 nan nan 1.06 4.608445161e+02 nan nan 1.08 4.237129533e+02 nan nan 1.10 3.891142372e+02 nan nan 1.12 3.568273417e+02 nan nan 1.14 3.266983031e+02 nan nan 1.16 2.986337300e+02 4.540492720e+02 5.176969641e+02 1.18 2.725378921e+02 4.194890027e+02 4.803312152e+02 1.20 2.483106524e+02 3.872997811e+02 4.452083490e+02 1.22 2.258484321e+02 3.572667322e+02 4.122429527e+02 1.24 2.050464859e+02 3.291921682e+02 3.813430711e+02 1.26 1.858071313e+02 3.029524577e+02 3.524150496e+02 1.28 1.680588288e+02 2.784465809e+02 3.253646803e+02 1.30 1.517367964e+02 2.555730270e+02 3.000975983e+02 1.32 1.367747820e+02 2.342313248e+02 2.765195028e+02 1.34 1.231068074e+02 2.143342729e+02 2.545352005e+02 1.36 1.106681721e+02 1.958220573e+02 2.340483750e+02 1.38 9.939505223e+01 1.786379438e+02 2.149633305e+02 1.40 8.922223012e+01 1.627255385e+02 1.971863445e+02 1.42 8.008258026e+01 1.480282438e+02 1.806262803e+02 1.44 7.190797087e+01 1.344888069e+02 1.652106796e+02 1.46 6.463038322e+01 1.220495285e+02 1.508849166e+02 1.48 5.818334863e+01 1.106532328e+02 1.375953839e+02 1.50 5.197267862e+01 1.002437785e+02 1.252890446e+02 1.52 4.517288383e+01 9.076673361e+01 1.139141608e+02 1.54 3.900357906e+01 8.216892671e+01 1.034223343e+02 1.56 3.325354923e+01 7.439772286e+01 9.377466969e+01 1.58 2.824937570e+01 6.740085228e+01 8.493419596e+01 1.60 2.391503511e+01 6.112631224e+01 7.686374998e+01 1.62 2.017002256e+01 5.552211919e+01 6.952569572e+01 1.64 1.693306701e+01 4.958866586e+01 6.288094339e+01 1.66 1.413940993e+01 4.357571588e+01 5.689028204e+01 1.68 1.173818783e+01 3.792154762e+01 5.122626143e+01 1.70 9.680132697e+00 3.270506995e+01 4.481239711e+01 1.72 7.917361136e+00 2.807688826e+01 3.889146971e+01 1.74 6.403279768e+00 2.397019930e+01 3.329500756e+01 1.76 5.092754184e+00 2.033258144e+01 2.835314153e+01 1.78 3.942526522e+00 1.712750847e+01 2.402291998e+01 1.80 2.912287314e+00 1.431979051e+01 2.025766181e+01 1.82 1.980754130e+00 1.187517716e+01 1.700865291e+01 1.84 1.142931180e+00 9.760285757e+00 1.422621126e+01 1.86 3.933560912e-01 7.942143974e+00 1.186031688e+01 1.88 -2.744782225e-01 6.387797858e+00 9.861184462e+00 1.90 -8.678308553e-01 5.064307553e+00 8.179764043e+00 1.92 -1.394267271e+00 3.938897839e+00 6.767887705e+00 1.94 -1.861231929e+00 2.979058356e+00 5.578202618e+00 1.96 -2.275763254e+00 2.152618265e+00 4.564239773e+00 1.98 -2.644617710e+00 1.427954553e+00 3.680525469e+00 2.00 -2.973632986e+00 7.743854506e-01 2.882740688e+00 2.02 -3.266424587e+00 1.688381188e-01 2.137776589e+00 2.04 -3.523862890e+00 -3.935318030e-01 1.439863005e+00 2.06 -3.746806477e+00 -9.136488602e-01 7.889911281e-01 2.08 -3.936824512e+00 -1.392486956e+00 1.849656202e-01 2.10 -4.096297049e+00 -1.831063274e+00 -3.726624349e-01 2.12 -4.228154486e+00 -2.230507155e+00 -8.847545051e-01 2.14 -4.335660984e+00 -2.592323370e+00 -1.352760062e+00 2.16 -4.422096988e+00 -2.918231638e+00 -1.778705722e+00 2.18 -4.490408573e+00 -3.209526880e+00 -2.165014633e+00 2.20 -4.543007324e+00 -3.467277787e+00 -2.514520564e+00 2.22 -4.581957504e+00 -3.692680250e+00 -2.830254181e+00 2.24 -4.609037557e+00 -3.887315215e+00 -3.114835254e+00 2.26 -4.625724761e+00 -4.053309497e+00 -3.370455507e+00 2.28 -4.633247487e+00 -4.193268518e+00 -3.598917833e+00 2.30 -4.632511333e+00 -4.310029811e+00 -3.801717339e+00 2.32 -4.624072043e+00 -4.406457257e+00 -3.980179581e+00 2.34 -4.608509154e+00 -4.485257339e+00 -4.135610773e+00 2.36 -4.586255220e+00 -4.548813088e+00 -4.269388489e+00 2.38 -4.557628961e+00 -4.599060493e+00 -4.383005675e+00 2.40 -4.522930174e+00 -4.637509211e+00 -4.478077443e+00 2.42 -4.482502801e+00 -4.665412424e+00 -4.556316249e+00 2.44 -4.436777803e+00 -4.683875361e+00 -4.619356767e+00 2.46 -4.386272500e+00 -4.693855514e+00 -4.668545094e+00 2.48 -4.331571638e+00 -4.696183081e+00 -4.705064329e+00 2.50 -4.273326431e+00 -4.691591084e+00 -4.730035057e+00 2.52 -4.212208168e+00 -4.680703038e+00 -4.744520117e+00 2.54 -4.148817379e+00 -4.664059284e+00 -4.749539509e+00 2.56 -4.083613260e+00 -4.642116679e+00 -4.746107863e+00 2.58 -4.016946297e+00 -4.615233038e+00 -4.735199077e+00 2.60 -3.949130700e+00 -4.583711127e+00 -4.717716466e+00 2.62 -3.880440450e+00 -4.547842201e+00 -4.694471716e+00 2.64 -3.811154874e+00 -4.507914076e+00 -4.666149643e+00 2.66 -3.741547628e+00 -4.464225702e+00 -4.633324030e+00 2.68 -3.671882083e+00 -4.417100500e+00 -4.596490489e+00 2.70 -3.602414092e+00 -4.366872870e+00 -4.556086206e+00 2.72 -3.533394284e+00 -4.313874498e+00 -4.512506201e+00 2.74 -3.465058538e+00 -4.258428018e+00 -4.466114095e+00 2.76 -3.397597808e+00 -4.200827831e+00 -4.417247441e+00 2.78 -3.331143114e+00 -4.141313332e+00 -4.366218896e+00 2.80 -3.265767738e+00 -4.080058046e+00 -4.313318167e+00 2.82 -3.201483095e+00 -4.017207740e+00 -4.258807986e+00 2.84 -3.138232255e+00 -3.952930019e+00 -4.202924791e+00 2.86 -3.075914139e+00 -3.887426416e+00 -4.145857931e+00 2.88 -3.014405189e+00 -3.820935894e+00 -4.087733915e+00 2.90 -2.953558051e+00 -3.753732413e+00 -4.028655045e+00 2.92 -2.893213459e+00 -3.686116481e+00 -3.968715496e+00 2.94 -2.833217399e+00 -3.618402614e+00 -3.908009625e+00 2.96 -2.773430234e+00 -3.550904753e+00 -3.846639818e+00 2.98 -2.713739115e+00 -3.483921752e+00 -3.784721856e+00 3.00 -2.654081870e+00 -3.417722653e+00 -3.722389862e+00 3.02 -2.594468999e+00 -3.352540428e+00 -3.659795821e+00 3.04 -2.534996877e+00 -3.288567264e+00 -3.597095003e+00 3.06 -2.475847360e+00 -3.225945291e+00 -3.534436440e+00 3.08 -2.417272767e+00 -3.164762088e+00 -3.471955990e+00 3.10 -2.359569631e+00 -3.105051005e+00 -3.409768628e+00 3.12 -2.303047428e+00 -3.046793537e+00 -3.347971983e+00 3.14 -2.247998343e+00 -2.989931962e+00 -3.286653965e+00 3.16 -2.194671922e+00 -2.934375111e+00 -3.225889414e+00 3.18 -2.143256504e+00 -2.880003315e+00 -3.165735464e+00 3.20 -2.093867119e+00 -2.826674113e+00 -3.106238335e+00 3.22 -2.046529289e+00 -2.774222430e+00 -3.047436456e+00 3.24 -2.001185953e+00 -2.722466088e+00 -2.989354557e+00 3.26 -1.957740276e+00 -2.671219425e+00 -2.932003598e+00 3.28 -1.916069802e+00 -2.620311457e+00 -2.875381710e+00 3.30 -1.876031959e+00 -2.569607420e+00 -2.819475911e+00 3.32 -1.837470138e+00 -2.519031914e+00 -2.764264966e+00 3.34 -1.800220389e+00 -2.468586658e+00 -2.709723755e+00 3.36 -1.764118815e+00 -2.418341327e+00 -2.655828999e+00 3.38 -1.729010118e+00 -2.368417936e+00 -2.602566253e+00 3.40 -1.694757679e+00 -2.318977549e+00 -2.549936798e+00 3.42 -1.661250661e+00 -2.270204013e+00 -2.497963952e+00 3.44 -1.628392444e+00 -2.222284754e+00 -2.446697185e+00 3.46 -1.596092561e+00 -2.175390666e+00 -2.396208311e+00 3.48 -1.564265806e+00 -2.129656832e+00 -2.346581706e+00 3.50 -1.532834748e+00 -2.085171069e+00 -2.297908663e+00 3.52 -1.501732591e+00 -2.041976707e+00 -2.250281161e+00 3.54 -1.470905585e+00 -2.000079335e+00 -2.203784792e+00 3.56 -1.440314300e+00 -1.959467926e+00 -2.158491049e+00 3.58 -1.409933861e+00 -1.920118188e+00 -2.114450401e+00 3.60 -1.379753691e+00 -1.881992197e+00 -2.071684000e+00 3.62 -1.349776329e+00 -1.845038643e+00 -2.030173551e+00 3.64 -1.320015581e+00 -1.809193841e+00 -1.989864762e+00 3.66 -1.290494341e+00 -1.774383497e+00 -1.950699731e+00 3.68 -1.261242356e+00 -1.740525048e+00 -1.912630893e+00 3.70 -1.232294290e+00 -1.707530438e+00 -1.875617883e+00 3.72 -1.203688333e+00 -1.675309184e+00 -1.839614871e+00 3.74 -1.175464075e+00 -1.643771439e+00 -1.804568623e+00 3.76 -1.147658408e+00 -1.612831013e+00 -1.770419697e+00 3.78 -1.120303470e+00 -1.582407948e+00 -1.737103795e+00 3.80 -1.093425605e+00 -1.552430682e+00 -1.704553629e+00 3.82 -1.067044456e+00 -1.522837667e+00 -1.672701004e+00 3.84 -1.041171880e+00 -1.493578604e+00 -1.641479424e+00 3.86 -1.015811463e+00 -1.464615426e+00 -1.610826957e+00 3.88 -9.909612224e-01 -1.435923467e+00 -1.580689189e+00 3.90 -9.666148169e-01 -1.407492921e+00 -1.551018192e+00 3.92 -9.427606045e-01 -1.379326664e+00 -1.521770272e+00 3.94 -9.193850416e-01 -1.351431505e+00 -1.492906850e+00 3.96 -8.964785423e-01 -1.323815247e+00 -1.464395532e+00 3.98 -8.740361929e-01 -1.296486308e+00 -1.436210899e+00 4.00 -8.520549484e-01 -1.269453549e+00 -1.408334880e+00 4.02 -8.305322637e-01 -1.242726308e+00 -1.380756787e+00 4.04 -8.094660294e-01 -1.216314524e+00 -1.353473029e+00 4.06 -7.888544929e-01 -1.190228814e+00 -1.326486411e+00 4.08 -7.686961994e-01 -1.164480526e+00 -1.299805152e+00 4.10 -7.489898912e-01 -1.139081661e+00 -1.273441649e+00 4.12 -7.297343971e-01 -1.114044695e+00 -1.247411161e+00 4.14 -7.109284894e-01 -1.089382258e+00 -1.221730527e+00 4.16 -6.925707291e-01 -1.065106680e+00 -1.196416979e+00 4.18 -6.746592734e-01 -1.041229337e+00 -1.171487107e+00 4.20 -6.571916639e-01 -1.017759893e+00 -1.146956071e+00 4.22 -6.401645837e-01 -9.947060282e-01 -1.122836896e+00 4.24 -6.235736070e-01 -9.720721716e-01 -1.099139931e+00 4.26 -6.074129481e-01 -9.498576333e-01 -1.075872358e+00 4.28 -5.916751881e-01 -9.280582235e-01 -1.053037656e+00 4.30 -5.763510628e-01 -9.066689960e-01 -1.030634984e+00 4.32 -5.614292797e-01 -8.856852801e-01 -1.008659100e+00 4.34 -5.468964988e-01 -8.651028028e-01 -9.871025287e-01 4.36 -5.327342864e-01 -8.449177321e-01 -9.659564300e-01 4.38 -5.188992783e-01 -8.251266963e-01 -9.452105722e-01 4.40 -5.053375390e-01 -8.057268103e-01 -9.248557895e-01 4.42 -4.919996092e-01 -7.867156584e-01 -9.048853226e-01 4.44 -4.788412264e-01 -7.680912957e-01 -8.852946852e-01 4.46 -4.658240640e-01 -7.498522078e-01 -8.660815819e-01 4.48 -4.529165546e-01 -7.319972167e-01 -8.472458741e-01 4.50 -4.400946678e-01 -7.145253766e-01 -8.287897696e-01 4.52 -4.273425374e-01 -6.974358207e-01 -8.107171869e-01 4.54 -4.146528609e-01 -6.807275330e-01 -7.930311367e-01 4.56 -4.020269378e-01 -6.643990878e-01 -7.757328259e-01 4.58 -3.894743739e-01 -6.484483702e-01 -7.588215923e-01 4.60 -3.770122674e-01 -6.328722078e-01 -7.422949199e-01 4.62 -3.646639719e-01 -6.176660599e-01 -7.261485651e-01 4.64 -3.524572884e-01 -6.028237151e-01 -7.103767428e-01 4.66 -3.404219670e-01 -5.883370620e-01 -6.949722990e-01 4.68 -3.285863164e-01 -5.741960237e-01 -6.799269457e-01 4.70 -3.169724538e-01 -5.603885968e-01 -6.652314221e-01 4.72 -3.055925870e-01 -5.469010899e-01 -6.508757187e-01 4.74 -2.944530945e-01 -5.337110352e-01 -6.368491753e-01 4.76 -2.835570038e-01 -5.207862529e-01 -6.231406699e-01 4.78 -2.729037135e-01 -5.080973514e-01 -6.097387046e-01 4.80 -2.624888203e-01 -4.956193224e-01 -5.966315650e-01 4.82 -2.523041240e-01 -4.833321607e-01 -5.838074291e-01 4.84 -2.423378507e-01 -4.712213640e-01 -5.712545574e-01 4.86 -2.325750853e-01 -4.592771440e-01 -5.589614373e-01 4.88 -2.229985223e-01 -4.474918950e-01 -5.469161576e-01 4.90 -2.135895781e-01 -4.358617806e-01 -5.351056800e-01 4.92 -2.043299839e-01 -4.243872534e-01 -5.235161325e-01 4.94 -1.952039304e-01 -4.130719127e-01 -5.121310056e-01 4.96 -1.862006720e-01 -4.019213421e-01 -5.009239484e-01 4.98 -1.773181177e-01 -3.909419257e-01 -4.898645206e-01 5.00 -1.685697771e-01 -3.801397040e-01 -4.789242210e-01 5.02 -1.599770625e-01 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