# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Ta # implementation = 2022--Fereidonnejad-R--Al-Ta--LAMMPS--ipr1 # composition = Al2Ta # 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 2022-10-04 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 9.139110365e+02 0.92 8.626684424e+02 0.94 8.141665566e+02 0.96 7.682634932e+02 0.98 7.248245281e+02 1.00 6.837217439e+02 1.02 6.448336940e+02 1.04 6.080450827e+02 1.06 5.732464589e+02 1.08 5.403339279e+02 1.10 5.092088746e+02 1.12 4.797777010e+02 1.14 4.519515772e+02 1.16 4.256462035e+02 1.18 4.007815847e+02 1.20 3.772818156e+02 1.22 3.550748760e+02 1.24 3.340924371e+02 1.26 3.142696766e+02 1.28 2.955451027e+02 1.30 2.778603873e+02 1.32 2.611602072e+02 1.34 2.453920928e+02 1.36 2.305062845e+02 1.38 2.164555967e+02 1.40 2.031952872e+02 1.42 1.906829345e+02 1.44 1.788783200e+02 1.46 1.677433168e+02 1.48 1.572417837e+02 1.50 1.473394645e+02 1.52 1.380038921e+02 1.54 1.292042978e+02 1.56 1.209115245e+02 1.58 1.130979451e+02 1.60 1.057373837e+02 1.62 9.880504229e+01 1.64 9.227742955e+01 1.66 8.613229434e+01 1.68 8.034856197e+01 1.70 7.490627382e+01 1.72 6.978652991e+01 1.74 6.497143448e+01 1.76 6.044404419e+01 1.78 5.618831890e+01 1.80 5.218907511e+01 1.82 4.843194149e+01 1.84 4.490331688e+01 1.86 4.159033030e+01 1.88 3.848080296e+01 1.90 3.556321228e+01 1.92 3.282665768e+01 1.94 3.026082807e+01 1.96 2.785597110e+01 1.98 2.560286387e+01 2.00 2.349278515e+01 2.02 2.151748912e+01 2.04 1.966918028e+01 2.06 1.794048974e+01 2.08 1.632445281e+01 2.10 1.481448751e+01 2.12 1.340437441e+01 2.14 1.208823737e+01 2.16 1.086052532e+01 2.18 9.715994973e+00 2.20 8.649694431e+00 2.22 7.656947625e+00 2.24 6.733339591e+00 2.26 5.874702462e+00 2.28 5.077102217e+00 2.30 4.336826134e+00 2.32 3.650370844e+00 2.34 3.014431060e+00 2.36 2.425888872e+00 2.38 1.881803582e+00 2.40 1.379402115e+00 2.42 9.160698959e-01 2.44 4.893422107e-01 2.46 9.689564427e-02 2.48 -2.634865013e-01 2.50 -5.938936767e-01 2.52 -8.961240076e-01 2.54 -1.172097310e+00 2.56 -1.423536482e+00 2.58 -1.652063488e+00 2.60 -1.859204962e+00 2.62 -2.046397485e+00 2.64 -2.214992603e+00 2.66 -2.366261570e+00 2.68 -2.501399828e+00 2.70 -2.621531263e+00 2.72 -2.727712223e+00 2.74 -2.820935314e+00 2.76 -2.902133005e+00 2.78 -2.972181026e+00 2.80 -3.031901591e+00 2.82 -3.082066438e+00 2.84 -3.123399711e+00 2.86 -3.156580677e+00 2.88 -3.182246308e+00 2.90 -3.200993699e+00 2.92 -3.213382380e+00 2.94 -3.219936481e+00 2.96 -3.221146787e+00 2.98 -3.217472675e+00 3.00 -3.209343945e+00 3.02 -3.197192361e+00 3.04 -3.181753744e+00 3.06 -3.163485229e+00 3.08 -3.141272159e+00 3.10 -3.116351592e+00 3.12 -3.089027465e+00 3.14 -3.059565730e+00 3.16 -3.028214162e+00 3.18 -2.995203450e+00 3.20 -2.960748206e+00 3.22 -2.925047934e+00 3.24 -2.888287921e+00 3.26 -2.850640092e+00 3.28 -2.812263794e+00 3.30 -2.773306549e+00 3.32 -2.733904741e+00 3.34 -2.694184269e+00 3.36 -2.654261148e+00 3.38 -2.614242075e+00 3.40 -2.574224941e+00 3.42 -2.534299318e+00 3.44 -2.494546895e+00 3.46 -2.455041882e+00 3.48 -2.415851380e+00 3.50 -2.377035713e+00 3.52 -2.338648727e+00 3.54 -2.300738064e+00 3.56 -2.263345402e+00 3.58 -2.226506672e+00 3.60 -2.190252256e+00 3.62 -2.154607163e+00 3.64 -2.119591196e+00 3.66 -2.085219107e+00 3.68 -2.051500753e+00 3.70 -2.018441257e+00 3.72 -1.986041181e+00 3.74 -1.954296709e+00 3.76 -1.923199870e+00 3.78 -1.892738779e+00 3.80 -1.862897920e+00 3.82 -1.833658473e+00 3.84 -1.804998674e+00 3.86 -1.776894232e+00 3.88 -1.749318773e+00 3.90 -1.722244328e+00 3.92 -1.695641842e+00 3.94 -1.669481711e+00 3.96 -1.643734309e+00 3.98 -1.618370517e+00 4.00 -1.593362224e+00 4.02 -1.568682788e+00 4.04 -1.544307445e+00 4.06 -1.520213652e+00 4.08 -1.496381356e+00 4.10 -1.472793182e+00 4.12 -1.449434533e+00 4.14 -1.426293613e+00 4.16 -1.403361366e+00 4.18 -1.380631343e+00 4.20 -1.358099513e+00 4.22 -1.335764020e+00 4.24 -1.313624905e+00 4.26 -1.291643425e+00 4.28 -1.268575469e+00 4.30 -1.235970324e+00 4.32 -1.171618527e+00 4.34 -1.130330023e+00 4.36 -1.107402737e+00 4.38 -1.084866155e+00 4.40 -1.062717675e+00 4.42 -1.040954420e+00 4.44 -1.019573269e+00 4.46 -9.985708718e-01 4.48 -9.779436807e-01 4.50 -9.576879644e-01 4.52 -9.377998292e-01 4.54 -9.182752364e-01 4.56 -8.991100186e-01 4.58 -8.802998950e-01 4.60 -8.618404854e-01 4.62 -8.437273233e-01 4.64 -8.259558684e-01 4.66 -8.085215179e-01 4.68 -7.914196169e-01 4.70 -7.746454682e-01 4.72 -7.581943414e-01 4.74 -7.420614815e-01 4.76 -7.262421163e-01 4.78 -7.107314637e-01 4.80 -6.955247385e-01 4.82 -6.806171583e-01 4.84 -6.660039490e-01 4.86 -6.516803503e-01 4.88 -6.376416202e-01 4.90 -6.238830391e-01 4.92 -6.094837354e-01 4.94 -5.825795522e-01 4.96 -5.074863645e-01 4.98 -3.097160098e-01 5.00 -3.098161547e-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