# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Sa-I-Lee-B--Fe-Ti # implementation = 2008--Sa-I--Fe-Ti--LAMMPS--ipr1 # composition = Fe2Ti # 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 4.383046305e+02 0.90 4.099356048e+02 0.92 3.832921194e+02 0.94 3.582730531e+02 0.96 3.347830504e+02 0.98 3.127322001e+02 1.00 2.920357316e+02 1.02 2.726137277e+02 1.04 2.543908533e+02 1.06 2.372960983e+02 1.08 2.212625360e+02 1.10 2.062270930e+02 1.12 1.921303335e+02 1.14 1.789162536e+02 1.16 1.665320890e+02 1.18 1.549281315e+02 1.20 1.440575565e+02 1.22 1.338762605e+02 1.24 1.243427060e+02 1.26 1.154177769e+02 1.28 1.070646406e+02 1.30 9.924861816e+01 1.32 9.193706181e+01 1.34 8.509923914e+01 1.36 7.870622372e+01 1.38 7.273079193e+01 1.40 6.714732540e+01 1.42 6.193171904e+01 1.44 5.706129418e+01 1.46 5.251471655e+01 1.48 4.827191892e+01 1.50 4.431402797e+01 1.52 4.062329541e+01 1.54 3.718303293e+01 1.56 3.397755081e+01 1.58 3.099209996e+01 1.60 2.821281731e+01 1.62 2.562667428e+01 1.64 2.322142808e+01 1.66 2.098557596e+01 1.68 1.890831182e+01 1.70 1.697948551e+01 1.72 1.518956431e+01 1.74 1.352959667e+01 1.76 1.199117802e+01 1.78 1.056641850e+01 1.80 9.247912598e+00 1.82 8.028710456e+00 1.84 6.902290906e+00 1.86 5.862536002e+00 1.88 4.903707036e+00 1.90 4.020421943e+00 1.92 3.207634019e+00 1.94 2.460611851e+00 1.96 1.774920430e+00 1.98 1.146403346e+00 2.00 5.711660300e-01 2.02 4.555997628e-02 2.04 -4.338321323e-01 2.06 -8.702104174e-01 2.08 -1.266570981e+00 2.10 -1.625718307e+00 2.12 -1.950276937e+00 2.14 -2.242702458e+00 2.16 -2.505291850e+00 2.18 -2.740193209e+00 2.20 -2.949414905e+00 2.22 -3.134834196e+00 2.24 -3.298205331e+00 2.26 -3.441167172e+00 2.28 -3.565250359e+00 2.30 -3.671884053e+00 2.32 -3.762402271e+00 2.34 -3.838049849e+00 2.36 -3.899988067e+00 2.38 -3.949301606e+00 2.40 -3.987001538e+00 2.42 -4.014019746e+00 2.44 -4.031238431e+00 2.46 -4.039473860e+00 2.48 -4.039485919e+00 2.50 -4.031981732e+00 2.52 -4.017619064e+00 2.54 -3.997009523e+00 2.56 -3.970721551e+00 2.58 -3.939283249e+00 2.60 -3.903185016e+00 2.62 -3.862882034e+00 2.64 -3.818796597e+00 2.66 -3.771320294e+00 2.68 -3.720816063e+00 2.70 -3.667620109e+00 2.72 -3.612043715e+00 2.74 -3.554374928e+00 2.76 -3.494880142e+00 2.78 -3.433805592e+00 2.80 -3.371378737e+00 2.82 -3.307809574e+00 2.84 -3.243291849e+00 2.86 -3.178004209e+00 2.88 -3.112111267e+00 2.90 -3.045764605e+00 2.92 -2.979103710e+00 2.94 -2.912256849e+00 2.96 -2.845341884e+00 2.98 -2.778467037e+00 3.00 -2.711731603e+00 3.02 -2.645226609e+00 3.04 -2.579035438e+00 3.06 -2.513234398e+00 3.08 -2.447893262e+00 3.10 -2.383075759e+00 3.12 -2.318840043e+00 3.14 -2.255239110e+00 3.16 -2.192321202e+00 3.18 -2.130130162e+00 3.20 -2.068705781e+00 3.22 -2.008084099e+00 3.24 -1.948297693e+00 3.26 -1.889375937e+00 3.28 -1.831345240e+00 3.30 -1.774229265e+00 3.32 -1.718049126e+00 3.34 -1.662823567e+00 3.36 -1.608569125e+00 3.38 -1.555300281e+00 3.40 -1.503029586e+00 3.42 -1.451767785e+00 3.44 -1.401523923e+00 3.46 -1.352305437e+00 3.48 -1.304118247e+00 3.50 -1.256966828e+00 3.52 -1.210854280e+00 3.54 -1.165782386e+00 3.56 -1.121751673e+00 3.58 -1.078761451e+00 3.60 -1.036809868e+00 3.62 -9.958939432e-01 3.64 -9.560096089e-01 3.66 -9.171517436e-01 3.68 -8.793142065e-01 3.70 -8.424898701e-01 3.72 -8.066706520e-01 3.74 -7.718475470e-01 3.76 -7.380106590e-01 3.78 -7.051492342e-01 3.80 -6.732516946e-01 3.82 -6.423056734e-01 3.84 -6.122980512e-01 3.86 -5.832149941e-01 3.88 -5.550419928e-01 3.90 -5.277639038e-01 3.92 -5.013649922e-01 3.94 -4.758289749e-01 3.96 -4.511390669e-01 3.98 -4.272780268e-01 4.00 -4.042282048e-01 4.02 -3.819715903e-01 4.04 -3.604898611e-01 4.06 -3.397644323e-01 4.08 -3.197466989e-01 4.10 -2.979917729e-01 4.12 -2.639277557e-01 4.14 -2.086841757e-01 4.16 -1.670875797e-01 4.18 -1.534320862e-01 4.20 -1.402794627e-01 4.22 -1.276147250e-01 4.24 -1.154230788e-01 4.26 -1.036899386e-01 4.28 -9.240094477e-02 4.30 -8.154198023e-02 4.32 -7.109918498e-02 4.34 -6.105896961e-02 4.36 -5.140802727e-02 4.38 -4.213334431e-02 4.40 -3.322220947e-02 4.42 -2.466222179e-02 4.44 -1.644129704e-02 4.46 -8.547672942e-03 4.48 -9.699130011e-04 4.50 6.303090828e-03 4.52 1.328211674e-02 4.54 1.997761279e-02 4.56 2.639969772e-02 4.58 3.255816283e-02 4.60 3.846247475e-02 4.62 4.412177921e-02 4.64 4.954490556e-02 4.66 5.474037209e-02 4.68 5.971639200e-02 4.70 6.448088001e-02 4.72 6.876274809e-02 4.74 6.883117925e-02 4.76 5.520778186e-02 4.78 2.241206557e-02 4.80 -2.764899594e-23 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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