# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = CrFe3 # 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 6.602755617e+03 nan nan 0.90 6.009963963e+03 nan nan 0.92 5.473599736e+03 nan nan 0.94 4.980810705e+03 nan nan 0.96 4.526885450e+03 nan nan 0.98 4.109375567e+03 5.937355890e+03 6.960007210e+03 1.00 3.726123926e+03 5.409521197e+03 6.369479294e+03 1.02 3.375578643e+03 4.939538176e+03 5.821073834e+03 1.04 3.056276840e+03 4.523118174e+03 5.314046701e+03 1.06 2.766478945e+03 4.153726214e+03 4.847650631e+03 1.08 2.504454852e+03 3.823906815e+03 4.421030560e+03 1.10 2.268303015e+03 3.525644759e+03 4.033454982e+03 1.12 2.055517284e+03 3.251372161e+03 3.683672240e+03 1.14 1.862782756e+03 2.998107679e+03 3.369280531e+03 1.16 1.686442697e+03 2.763686310e+03 3.087464557e+03 1.18 1.522556009e+03 2.545955487e+03 2.835095743e+03 1.20 1.368805478e+03 2.342822553e+03 2.607819440e+03 1.22 1.223956934e+03 2.152630382e+03 2.399788838e+03 1.24 1.086852489e+03 1.974140648e+03 2.206330505e+03 1.26 9.566048293e+02 1.806219960e+03 2.025925632e+03 1.28 8.324625539e+02 1.647792005e+03 1.857455763e+03 1.30 7.165395051e+02 1.497845659e+03 1.699851986e+03 1.32 6.161195006e+02 1.355448687e+03 1.552092690e+03 1.34 5.294342868e+02 1.219774647e+03 1.413171455e+03 1.36 4.544784517e+02 1.090054684e+03 1.282062167e+03 1.38 3.896240757e+02 9.653961406e+02 1.157748270e+03 1.40 3.335262545e+02 8.450433923e+02 1.039392280e+03 1.42 2.850550363e+02 7.304010018e+02 9.262688756e+02 1.44 2.432520959e+02 6.297893225e+02 8.176959223e+02 1.46 2.072859344e+02 5.426140064e+02 7.159655065e+02 1.48 1.764309496e+02 4.671385014e+02 6.263553687e+02 1.50 1.500464129e+02 4.018504923e+02 5.474580601e+02 1.52 1.275551220e+02 3.454353462e+02 4.779067602e+02 1.54 1.084404571e+02 2.967425947e+02 4.165646819e+02 1.56 9.225702398e+01 2.547721093e+02 3.624878840e+02 1.58 7.860304180e+01 2.186524869e+02 3.148950644e+02 1.60 6.710717850e+01 1.876201393e+02 2.730744145e+02 1.62 5.743062557e+01 1.610176151e+02 2.364065545e+02 1.64 4.927073631e+01 1.382674420e+02 2.043708237e+02 1.66 4.236985344e+01 1.188576602e+02 1.764907316e+02 1.68 3.650872040e+01 1.023315145e+02 1.523167109e+02 1.70 3.149945935e+01 8.827879903e+01 1.314258772e+02 1.72 2.718445818e+01 7.633381266e+01 1.134236547e+02 1.74 2.343723705e+01 6.617276520e+01 9.794502817e+01 1.76 2.016252126e+01 5.750919861e+01 8.465598267e+01 1.78 1.728536084e+01 5.009345063e+01 7.325501910e+01 1.80 1.474301034e+01 4.371055882e+01 6.347663471e+01 1.82 1.248456802e+01 3.817761576e+01 5.508700113e+01 1.84 1.046938989e+01 3.334647399e+01 4.788089918e+01 1.86 8.664063504e+00 2.910842570e+01 4.167992243e+01 1.88 7.040063765e+00 2.537367543e+01 3.632957771e+01 1.90 5.574458618e+00 2.206924253e+01 3.169702074e+01 1.92 4.252920336e+00 1.913422547e+01 2.766939455e+01 1.94 3.064473021e+00 1.651773127e+01 2.414999623e+01 1.96 2.000219684e+00 1.417817018e+01 2.105837054e+01 1.98 1.052090523e+00 1.208271432e+01 1.832740088e+01 2.00 2.125774095e-01 1.020547476e+01 1.590124344e+01 2.02 -5.253733084e-01 8.523529257e+00 1.373392252e+01 2.04 -1.168443774e+00 7.016450508e+00 1.178742993e+01 2.06 -1.722377200e+00 5.665005826e+00 1.002992009e+01 2.08 -2.191176881e+00 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-3.944409168e+00 -4.006057388e+00 2.46 -3.647187498e+00 -3.971469706e+00 -4.051687092e+00 2.48 -3.614607294e+00 -3.983119248e+00 -4.071667089e+00 2.50 -3.584050632e+00 -3.984010339e+00 -4.074252833e+00 2.52 -3.555389654e+00 -3.978036209e+00 -4.066565657e+00 2.54 -3.527977099e+00 -3.966493018e+00 -4.051286981e+00 2.56 -3.501070384e+00 -3.950318310e+00 -4.029868418e+00 2.58 -3.473939792e+00 -3.930448626e+00 -4.003728031e+00 2.60 -3.445869259e+00 -3.907806214e+00 -3.974289259e+00 2.62 -3.416143767e+00 -3.883385736e+00 -3.942953268e+00 2.64 -3.384049132e+00 -3.857982387e+00 -3.910702961e+00 2.66 -3.348872284e+00 -3.831574333e+00 -3.877798951e+00 2.68 -3.309902457e+00 -3.803854633e+00 -3.844416768e+00 2.70 -3.266459773e+00 -3.774509165e+00 -3.810717848e+00 2.72 -3.218205064e+00 -3.743221342e+00 -3.776813653e+00 2.74 -3.165362800e+00 -3.709672125e+00 -3.742564329e+00 2.76 -3.108217385e+00 -3.673541048e+00 -3.707583206e+00 2.78 -3.047060195e+00 -3.634522985e+00 -3.671488382e+00 2.80 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-2.926627604e+00 3.16 -1.632109907e+00 -2.537226311e+00 -2.886685254e+00 3.18 -1.568377301e+00 -2.478190836e+00 -2.845868719e+00 3.20 -1.507009990e+00 -2.419516980e+00 -2.803826170e+00 3.22 -1.447880299e+00 -2.361151017e+00 -2.760207681e+00 3.24 -1.390855518e+00 -2.303035727e+00 -2.714665203e+00 3.26 -1.335797267e+00 -2.245040470e+00 -2.666852526e+00 3.28 -1.282560798e+00 -2.186969632e+00 -2.616425232e+00 3.30 -1.230994590e+00 -2.128625082e+00 -2.563040640e+00 3.32 -1.180961800e+00 -2.069869254e+00 -2.506444120e+00 3.34 -1.132408608e+00 -2.010778219e+00 -2.446728682e+00 3.36 -1.085222988e+00 -1.951371959e+00 -2.384075576e+00 3.38 -1.039291504e+00 -1.891664332e+00 -2.318702877e+00 3.40 -9.946016561e-01 -1.831728901e+00 -2.250922841e+00 3.42 -9.509976691e-01 -1.771646553e+00 -2.181064014e+00 3.44 -9.089193747e-01 -1.711494891e+00 -2.109456059e+00 3.46 -8.699257058e-01 -1.651347561e+00 -2.036429618e+00 3.48 -8.297852667e-01 -1.591273488e+00 -1.962316149e+00 3.50 -7.863871999e-01 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