# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = AlS2FeS # 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 3.815215631e+02 0.92 3.484813044e+02 0.94 3.177470380e+02 0.96 2.894424076e+02 0.98 2.635649885e+02 1.00 2.400302310e+02 1.02 2.187030986e+02 1.04 1.994207783e+02 1.06 1.820085316e+02 1.08 1.662904409e+02 1.10 1.520964471e+02 1.12 1.392666835e+02 1.14 1.276538884e+02 1.16 1.171245861e+02 1.18 1.075592815e+02 1.20 9.885177030e+01 1.22 9.090827263e+01 1.24 8.364638421e+01 1.26 7.699392865e+01 1.28 7.088781226e+01 1.30 6.527293011e+01 1.32 6.010113067e+01 1.34 5.533007605e+01 1.36 5.092249563e+01 1.38 4.684567847e+01 1.40 4.307082587e+01 1.42 3.957248134e+01 1.44 3.632803950e+01 1.46 3.331732814e+01 1.48 3.052225390e+01 1.50 2.792650406e+01 1.52 2.551530290e+01 1.54 2.327538692e+01 1.56 2.119481782e+01 1.58 1.926256903e+01 1.60 1.746840813e+01 1.62 1.580281711e+01 1.64 1.425692762e+01 1.66 1.282246781e+01 1.68 1.149171835e+01 1.70 1.025747531e+01 1.72 9.113018320e+00 1.74 8.052082626e+00 1.76 7.068811393e+00 1.78 6.157546990e+00 1.80 5.312963821e+00 1.82 4.530183139e+00 1.84 3.804741203e+00 1.86 3.132558144e+00 1.88 2.509909009e+00 1.90 1.933396870e+00 1.92 1.399927731e+00 1.94 9.066852700e-01 1.96 4.510828600e-01 1.98 3.071073121e-02 2.00 -3.566874317e-01 2.02 -7.132261446e-01 2.04 -1.040887454e+00 2.06 -1.341529647e+00 2.08 -1.616895257e+00 2.10 -1.868618551e+00 2.12 -2.098232490e+00 2.14 -2.307175159e+00 2.16 -2.496795631e+00 2.18 -2.668359627e+00 2.20 -2.823055681e+00 2.22 -2.961999019e+00 2.24 -3.086236413e+00 2.26 -3.196750488e+00 2.28 -3.294463709e+00 2.30 -3.380242104e+00 2.32 -3.454898752e+00 2.34 -3.519197037e+00 2.36 -3.573853693e+00 2.38 -3.619541654e+00 2.40 -3.656892721e+00 2.42 -3.686500061e+00 2.44 -3.708920546e+00 2.46 -3.724676939e+00 2.48 -3.734259943e+00 2.50 -3.738125249e+00 2.52 -3.736682290e+00 2.54 -3.730313415e+00 2.56 -3.719380344e+00 2.58 -3.704225162e+00 2.60 -3.685171253e+00 2.62 -3.662524188e+00 2.64 -3.636572579e+00 2.66 -3.607588892e+00 2.68 -3.575830228e+00 2.70 -3.541539068e+00 2.72 -3.504943985e+00 2.74 -3.466260321e+00 2.76 -3.425690841e+00 2.78 -3.383426357e+00 2.80 -3.339646312e+00 2.82 -3.294519357e+00 2.84 -3.248203885e+00 2.86 -3.200848554e+00 2.88 -3.152592774e+00 2.90 -3.103567182e+00 2.92 -3.053894800e+00 2.94 -3.003707725e+00 2.96 -2.953171897e+00 2.98 -2.902481330e+00 3.00 -2.851829603e+00 3.02 -2.801344045e+00 3.04 -2.750957336e+00 3.06 -2.700187493e+00 3.08 -2.648799235e+00 3.10 -2.597547233e+00 3.12 -2.546498661e+00 3.14 -2.495708685e+00 3.16 -2.445228150e+00 3.18 -2.395103820e+00 3.20 -2.345378605e+00 3.22 -2.296091780e+00 3.24 -2.247279194e+00 3.26 -2.198973463e+00 3.28 -2.151204161e+00 3.30 -2.103997999e+00 3.32 -2.057378991e+00 3.34 -2.011368617e+00 3.36 -1.965985976e+00 3.38 -1.921247929e+00 3.40 -1.877169240e+00 3.42 -1.833762706e+00 3.44 -1.791039279e+00 3.46 -1.749008186e+00 3.48 -1.707677039e+00 3.50 -1.667051945e+00 3.52 -1.627137598e+00 3.54 -1.587937383e+00 3.56 -1.549453461e+00 3.58 -1.511686856e+00 3.60 -1.474637533e+00 3.62 -1.438304479e+00 3.64 -1.402685770e+00 3.66 -1.367778644e+00 3.68 -1.333579562e+00 3.70 -1.300084270e+00 3.72 -1.267287857e+00 3.74 -1.235184807e+00 3.76 -1.203769054e+00 3.78 -1.173034028e+00 3.80 -1.142972700e+00 3.82 -1.113577624e+00 3.84 -1.084840981e+00 3.86 -1.056754614e+00 3.88 -1.029310062e+00 3.90 -1.002498598e+00 3.92 -9.763112579e-01 3.94 -9.507388687e-01 3.96 -9.257720783e-01 3.98 -9.014013807e-01 4.00 -8.776171398e-01 4.02 -8.544096125e-01 4.04 -8.317689698e-01 4.06 -8.096853163e-01 4.08 -7.881487089e-01 4.10 -7.671491736e-01 4.12 -7.466757976e-01 4.14 -7.266778073e-01 4.16 -7.069849002e-01 4.18 -6.872976705e-01 4.20 -6.671291728e-01 4.22 -6.455958912e-01 4.24 -6.210406446e-01 4.26 -5.907299245e-01 4.28 -5.514713306e-01 4.30 -5.008193884e-01 4.32 -2.893972019e-01 4.34 5.346312565e-02 4.36 5.941122949e-02 4.38 6.510612415e-02 4.40 7.055532896e-02 4.42 7.576619709e-02 4.44 8.074591705e-02 4.46 8.550151426e-02 4.48 9.003985271e-02 4.50 9.436763670e-02 4.52 9.849141272e-02 4.54 1.024175713e-01 4.56 1.061523492e-01 4.58 1.097018312e-01 4.60 1.130719524e-01 4.62 1.162685001e-01 4.64 1.192971167e-01 4.66 1.221633009e-01 4.68 1.248724111e-01 4.70 1.274296669e-01 4.72 1.298401518e-01 4.74 1.321088155e-01 4.76 1.342286334e-01 4.78 1.359602138e-01 4.80 1.365193012e-01 4.82 1.345661290e-01 4.84 1.283181945e-01 4.86 1.158218380e-01 4.88 9.548481461e-02 4.90 6.696454508e-02 4.92 3.243964430e-02 4.94 -1.912814976e-03 4.96 -2.498913109e-02 4.98 -2.305719354e-02 5.00 -1.128476457e-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