# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Alvi-S-M-A-A-Faiyad-A-Munshi-M-A-M-et-al--Ag-Au # implementation = 2022--Alvi-S-M-A-A--Ag-Au--LAMMPS--ipr1 # composition = AgAu2 # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 2.088918100e+03 0.92 1.911033523e+03 0.94 1.750261843e+03 0.96 1.604759003e+03 0.98 1.472901223e+03 1.00 1.353255972e+03 1.02 1.244557182e+03 1.04 1.145683980e+03 1.06 1.055642389e+03 1.08 9.735495865e+02 1.10 8.986202703e+02 1.12 8.301548661e+02 1.14 7.675292948e+02 1.16 7.101860582e+02 1.18 6.576264795e+02 1.20 6.094039261e+02 1.22 5.651178749e+02 1.24 5.244087184e+02 1.26 4.869532018e+02 1.28 4.524604093e+02 1.30 4.206682349e+02 1.32 3.913153252e+02 1.34 3.634982242e+02 1.36 3.370365465e+02 1.38 3.120907226e+02 1.40 2.887382888e+02 1.42 2.669965671e+02 1.44 2.468402596e+02 1.46 2.282143865e+02 1.48 2.107982321e+02 1.50 1.934048439e+02 1.52 1.762843594e+02 1.54 1.597741165e+02 1.56 1.440996915e+02 1.58 1.294015337e+02 1.60 1.157560162e+02 1.62 1.031919628e+02 1.64 9.170357824e+01 1.66 8.126050461e+01 1.68 7.181558136e+01 1.70 6.331079184e+01 1.72 5.568177009e+01 1.74 4.886117232e+01 1.76 4.278116042e+01 1.78 3.737518929e+01 1.80 3.257925587e+01 1.82 2.833273285e+01 1.84 2.457888545e+01 1.86 2.126514961e+01 1.88 1.834323145e+01 1.90 1.576907763e+01 1.92 1.350275279e+01 1.94 1.150825314e+01 1.96 9.753279396e+00 1.98 8.208984599e+00 2.00 6.849710415e+00 2.02 5.652721491e+00 2.04 4.597943654e+00 2.06 3.667711876e+00 2.08 2.846530746e+00 2.10 2.120849170e+00 2.12 1.478849461e+00 2.14 9.102217569e-01 2.16 4.059496986e-01 2.18 -4.183672967e-02 2.20 -4.399884781e-01 2.22 -7.944535869e-01 2.24 -1.110382633e+00 2.26 -1.392224276e+00 2.28 -1.643811155e+00 2.30 -1.868436956e+00 2.32 -2.068925366e+00 2.34 -2.247691387e+00 2.36 -2.406795849e+00 2.38 -2.547993691e+00 2.40 -2.672776556e+00 2.42 -2.782410884e+00 2.44 -2.877995175e+00 2.46 -2.960542847e+00 2.48 -3.031005628e+00 2.50 -3.090277170e+00 2.52 -3.139201999e+00 2.54 -3.178586984e+00 2.56 -3.209188705e+00 2.58 -3.231713692e+00 2.60 -3.246821549e+00 2.62 -3.255127892e+00 2.64 -3.257207096e+00 2.66 -3.253594878e+00 2.68 -3.244790723e+00 2.70 -3.231260151e+00 2.72 -3.213436858e+00 2.74 -3.191724713e+00 2.76 -3.166499636e+00 2.78 -3.138111365e+00 2.80 -3.106885105e+00 2.82 -3.073123081e+00 2.84 -3.037105997e+00 2.86 -2.999094403e+00 2.88 -2.959329971e+00 2.90 -2.918036708e+00 2.92 -2.875422076e+00 2.94 -2.831678060e+00 2.96 -2.786982153e+00 2.98 -2.741498301e+00 3.00 -2.695377765e+00 3.02 -2.648759956e+00 3.04 -2.601773194e+00 3.06 -2.554535441e+00 3.08 -2.507154972e+00 3.10 -2.459731017e+00 3.12 -2.412354358e+00 3.14 -2.365107887e+00 3.16 -2.318067134e+00 3.18 -2.271300760e+00 3.20 -2.224871020e+00 3.22 -2.178834198e+00 3.24 -2.133241015e+00 3.26 -2.088137008e+00 3.28 -2.043562892e+00 3.30 -1.999554895e+00 3.32 -1.956145075e+00 3.34 -1.913361612e+00 3.36 -1.871229090e+00 3.38 -1.829768754e+00 3.40 -1.788998756e+00 3.42 -1.748934381e+00 3.44 -1.709588265e+00 3.46 -1.670970593e+00 3.48 -1.633089288e+00 3.50 -1.595950190e+00 3.52 -1.559557217e+00 3.54 -1.523912522e+00 3.56 -1.489016639e+00 3.58 -1.454868617e+00 3.60 -1.421466148e+00 3.62 -1.388805685e+00 3.64 -1.356882555e+00 3.66 -1.325691061e+00 3.68 -1.295224580e+00 3.70 -1.265475653e+00 3.72 -1.236436071e+00 3.74 -1.208096953e+00 3.76 -1.180448820e+00 3.78 -1.153481667e+00 3.80 -1.127185019e+00 3.82 -1.101547999e+00 3.84 -1.076559379e+00 3.86 -1.052207632e+00 3.88 -1.028480982e+00 3.90 -1.005367445e+00 3.92 -9.828548719e-01 3.94 -9.609309863e-01 3.96 -9.395834195e-01 3.98 -9.187997424e-01 4.00 -8.985674958e-01 4.02 -8.788742175e-01 4.04 -8.597074673e-01 4.06 -8.410548499e-01 4.08 -8.229040360e-01 4.10 -8.052427815e-01 4.12 -7.880589443e-01 4.14 -7.713405006e-01 4.16 -7.550755584e-01 4.18 -7.392523707e-01 4.20 -7.238593463e-01 4.22 -7.088850603e-01 4.24 -6.943182628e-01 4.26 -6.800395713e-01 4.28 -6.638668040e-01 4.30 -6.400176670e-01 4.32 -6.073449182e-01 4.34 -5.897015075e-01 4.36 -5.783506623e-01 4.38 -5.673086032e-01 4.40 -5.565663371e-01 4.42 -5.461150669e-01 4.44 -5.359461922e-01 4.46 -5.260513102e-01 4.48 -5.164222154e-01 4.50 -5.070508999e-01 4.52 -4.979295524e-01 4.54 -4.890505571e-01 4.56 -4.804064928e-01 4.58 -4.719901311e-01 4.60 -4.637944344e-01 4.62 -4.558125541e-01 4.64 -4.480378282e-01 4.66 -4.404637787e-01 4.68 -4.330841092e-01 4.70 -4.258927020e-01 4.72 -4.188836150e-01 4.74 -4.120510791e-01 4.76 -4.053894945e-01 4.78 -3.988934281e-01 4.80 -3.925576098e-01 4.82 -3.863769293e-01 4.84 -3.803464328e-01 4.86 -3.744613193e-01 4.88 -3.687169376e-01 4.90 -3.631087826e-01 4.92 -3.568789921e-01 4.94 -3.403837767e-01 4.96 -2.876926731e-01 4.98 -1.616625887e-01 5.00 -3.902473121e-22 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00