# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Sivaraman-G-Gallington-L-Krishnamoorthy-A-N-et-al--Hf-O # implementation = 2021--Sivaraman-G--Hf-O--LAMMPS--ipr1 # composition = 7283 # 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 2022-12-14 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 5.225339747e+01 nan nan 0.80 4.835747871e+01 nan nan 0.82 4.461570911e+01 nan nan 0.84 4.107899567e+01 5.443001148e+01 nan 0.86 3.781797458e+01 5.076030097e+01 5.609302422e+01 0.88 3.476796856e+01 4.736073201e+01 5.218191069e+01 0.90 3.204248439e+01 4.389513230e+01 4.831799961e+01 0.92 2.967150293e+01 4.039097248e+01 4.449156596e+01 0.94 2.767413858e+01 3.712431782e+01 4.094428445e+01 0.96 2.586039581e+01 3.423115174e+01 3.779593711e+01 0.98 2.415658457e+01 3.170642324e+01 3.504420066e+01 1.00 2.258589480e+01 2.970445602e+01 3.275449200e+01 1.02 2.107250087e+01 2.808256066e+01 3.081683560e+01 1.04 1.967206270e+01 2.666255151e+01 2.910753425e+01 1.06 1.838474669e+01 2.529377326e+01 2.763008848e+01 1.08 1.710789829e+01 2.398248609e+01 2.622419846e+01 1.10 1.580711894e+01 2.264438657e+01 2.472350779e+01 1.12 1.459229483e+01 2.127508581e+01 2.308565459e+01 1.14 1.351582619e+01 1.982440106e+01 2.151653173e+01 1.16 1.252357421e+01 1.824479261e+01 2.001593186e+01 1.18 1.158232578e+01 1.665734436e+01 1.862120209e+01 1.20 1.068007812e+01 1.526826927e+01 1.729974955e+01 1.22 9.857836119e+00 1.408831319e+01 1.602805157e+01 1.24 9.103155554e+00 1.309335438e+01 1.483777768e+01 1.26 8.365788661e+00 1.226443118e+01 1.369934962e+01 1.28 7.602194684e+00 1.154034831e+01 1.262291372e+01 1.30 6.782977014e+00 1.086382016e+01 1.164880840e+01 1.32 5.933759642e+00 1.018996056e+01 1.074374739e+01 1.34 5.087632151e+00 9.500251371e+00 9.883364246e+00 1.36 4.245689490e+00 8.863159964e+00 9.137265389e+00 1.38 3.393112593e+00 8.274146291e+00 8.499873531e+00 1.40 2.520121001e+00 7.701153485e+00 7.923481677e+00 1.42 1.627427095e+00 7.118018773e+00 7.364177887e+00 1.44 7.443851695e-01 6.548212329e+00 6.796517481e+00 1.46 -1.194937660e-01 5.969597694e+00 6.191915860e+00 1.48 -9.526513717e-01 5.342836721e+00 5.527048508e+00 1.50 -1.731500808e+00 4.635814578e+00 4.790305340e+00 1.52 -2.414996516e+00 3.829028309e+00 3.995433523e+00 1.54 -3.006344423e+00 2.914813108e+00 3.252116166e+00 1.56 -3.514997151e+00 1.903746290e+00 2.579363582e+00 1.58 -3.953512395e+00 8.534729974e-01 1.967989193e+00 1.60 -4.336931814e+00 -2.012487464e-01 1.406267056e+00 1.62 -4.682139914e+00 -1.200261685e+00 8.805997059e-01 1.64 -5.004486690e+00 -2.127167375e+00 3.776713459e-01 1.66 -5.316846162e+00 -2.974670556e+00 -1.029895554e-01 1.68 -5.627985479e+00 -3.738438884e+00 -5.743723481e-01 1.70 -5.940675444e+00 -4.417165505e+00 -1.052760668e+00 1.72 -6.257591221e+00 -5.011996395e+00 -1.551764778e+00 1.74 -6.574035781e+00 -5.524682145e+00 -2.079990594e+00 1.76 -6.874442746e+00 -5.950057215e+00 -2.631002331e+00 1.78 -7.125914107e+00 -6.290829756e+00 -3.198772024e+00 1.80 -7.327088503e+00 -6.552624067e+00 -3.766094329e+00 1.82 -7.477468275e+00 -6.741930860e+00 -4.284237123e+00 1.84 -7.583121009e+00 -6.866208429e+00 -4.745597991e+00 1.86 -7.651934994e+00 -6.930789187e+00 -5.150299564e+00 1.88 -7.692012978e+00 -6.943029444e+00 -5.500484007e+00 1.90 -7.710937237e+00 -6.915362700e+00 -5.800000369e+00 1.92 -7.715281400e+00 -6.863865775e+00 -6.054012616e+00 1.94 -7.710186573e+00 -6.806739427e+00 -6.268637050e+00 1.96 -7.698871654e+00 -6.761285770e+00 -6.450678046e+00 1.98 -7.682257481e+00 -6.740607890e+00 -6.607462377e+00 2.00 -7.659102711e+00 -6.751902822e+00 -6.746656403e+00 2.02 -7.624385746e+00 -6.793533433e+00 -6.863898525e+00 2.04 -7.574826418e+00 -6.862313313e+00 -6.955100073e+00 2.06 -7.511570804e+00 -6.956626488e+00 -7.028053166e+00 2.08 -7.436873263e+00 -7.072351082e+00 -7.089392088e+00 2.10 -7.353445985e+00 -7.197924363e+00 -7.143730670e+00 2.12 -7.263623777e+00 -7.302816094e+00 -7.193244654e+00 2.14 -7.168759399e+00 -7.381542290e+00 -7.236906460e+00 2.16 -7.071021602e+00 -7.432499230e+00 -7.272676210e+00 2.18 -6.973768413e+00 -7.454722365e+00 -7.300265005e+00 2.20 -6.879399650e+00 -7.448300823e+00 -7.319933342e+00 2.22 -6.789754205e+00 -7.414758218e+00 -7.332453576e+00 2.24 -6.706434854e+00 -7.357224727e+00 -7.339010778e+00 2.26 -6.630581261e+00 -7.280286717e+00 -7.341164773e+00 2.28 -6.562503490e+00 -7.189522303e+00 -7.340839433e+00 2.30 -6.501854970e+00 -7.090849840e+00 -7.340251782e+00 2.32 -6.446744053e+00 -6.989868700e+00 -7.339951436e+00 2.34 -6.391600535e+00 -6.891339929e+00 -7.331887512e+00 2.36 -6.335589748e+00 -6.798873045e+00 -7.314810139e+00 2.38 -6.278541077e+00 -6.714807500e+00 -7.288781158e+00 2.40 -6.220254228e+00 -6.640236355e+00 -7.253904781e+00 2.42 -6.160578555e+00 -6.575115033e+00 -7.210373264e+00 2.44 -6.099515091e+00 -6.518409958e+00 -7.158507335e+00 2.46 -6.037787418e+00 -6.467245530e+00 -7.098790889e+00 2.48 -5.978283987e+00 -6.414959804e+00 -7.031898635e+00 2.50 -5.921790081e+00 -6.361299249e+00 -6.958713618e+00 2.52 -5.868942505e+00 -6.307020751e+00 -6.880329683e+00 2.54 -5.820549727e+00 -6.252961990e+00 -6.798033107e+00 2.56 -5.777455136e+00 -6.200043136e+00 -6.713258669e+00 2.58 -5.740348721e+00 -6.149256242e+00 -6.627518667e+00 2.60 -5.709563846e+00 -6.101639086e+00 -6.542308377e+00 2.62 -5.684909521e+00 -6.058080019e+00 -6.458996924e+00 2.64 -5.665588628e+00 -6.019294754e+00 -6.378717018e+00 2.66 -5.650237321e+00 -5.985833488e+00 -6.302269081e+00 2.68 -5.637092485e+00 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-4.426131930e+00 -5.357570162e+00 -5.491930522e+00 3.06 -4.302114465e+00 -5.270802758e+00 -5.498586666e+00 3.08 -4.179555638e+00 -5.178747246e+00 -5.502929995e+00 3.10 -4.060626627e+00 -5.081614612e+00 -5.502785703e+00 3.12 -3.947273691e+00 -4.979629143e+00 -5.496610086e+00 3.14 -3.841246894e+00 -4.873082297e+00 -5.483617358e+00 3.16 -3.744222916e+00 -4.762412474e+00 -5.463764613e+00 3.18 -3.657972502e+00 -4.648294301e+00 -5.437619604e+00 3.20 -3.584493803e+00 -4.531712307e+00 -5.406158311e+00 3.22 -3.526014526e+00 -4.413992889e+00 -5.370543757e+00 3.24 -3.484776897e+00 -4.296777068e+00 -5.331927393e+00 3.26 -3.462579715e+00 -4.181932027e+00 -5.291297010e+00 3.28 -3.458238216e+00 -4.071415839e+00 -5.249377821e+00 3.30 -3.466012135e+00 -3.967120992e+00 -5.206580878e+00 3.32 -3.484253944e+00 -3.870724677e+00 -5.162986738e+00 3.34 -3.509984560e+00 -3.783568053e+00 -5.118351508e+00 3.36 -3.539067672e+00 -3.706576167e+00 -5.072125240e+00 3.38 -3.567019379e+00 -3.640219533e+00 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