# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu # implementation = 2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = CuNi2 # 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 nan 0.92 -3.755765903e+02 0.94 -3.498908910e+02 0.96 -3.252290426e+02 0.98 -3.022317539e+02 1.00 -2.810621550e+02 1.02 -2.618147888e+02 1.04 -2.437176099e+02 1.06 -2.269191167e+02 1.08 -2.113231161e+02 1.10 -1.967827696e+02 1.12 -1.829561221e+02 1.14 -1.699223354e+02 1.16 -1.585179662e+02 1.18 -1.486728292e+02 1.20 -1.403671884e+02 1.22 -1.333904758e+02 1.24 -1.269543453e+02 1.26 -1.204668969e+02 1.28 -1.140394581e+02 1.30 -1.077734773e+02 1.32 -1.016247098e+02 1.34 -9.538695817e+01 1.36 -8.920437299e+01 1.38 -8.306957581e+01 1.40 -7.735554722e+01 1.42 -7.186339671e+01 1.44 -6.648125656e+01 1.46 -6.113405271e+01 1.48 -5.565777509e+01 1.50 -5.009063977e+01 1.52 -4.453434062e+01 1.54 -3.907596883e+01 1.56 -3.376115880e+01 1.58 -2.849832508e+01 1.60 -2.326518328e+01 1.62 -1.790406229e+01 1.64 -1.254412539e+01 1.66 -7.883440911e+00 1.68 -4.631218958e+00 1.70 -2.537004083e+00 1.72 -1.274291691e+00 1.74 -5.677160469e-01 1.76 -2.411341580e-01 1.78 -1.150135143e-01 1.80 -9.224766087e-02 1.82 -1.233278849e-01 1.84 -1.868470982e-01 1.86 -2.678389580e-01 1.88 -3.570048207e-01 1.90 -4.718354702e-01 1.92 -6.273080084e-01 1.94 -8.180200488e-01 1.96 -1.027456520e+00 1.98 -1.244058133e+00 2.00 -1.459864835e+00 2.02 -1.669826509e+00 2.04 -1.872907494e+00 2.06 -2.067350729e+00 2.08 -2.253192227e+00 2.10 -2.431095153e+00 2.12 -2.601680261e+00 2.14 -2.754717459e+00 2.16 -2.900397392e+00 2.18 -3.031902737e+00 2.20 -3.146353429e+00 2.22 -3.241960848e+00 2.24 -3.319417572e+00 2.26 -3.380477407e+00 2.28 -3.427274738e+00 2.30 -3.462111912e+00 2.32 -3.487331922e+00 2.34 -3.491561254e+00 2.36 -3.493490936e+00 2.38 -3.487753305e+00 2.40 -3.474727554e+00 2.42 -3.456056964e+00 2.44 -3.432270320e+00 2.46 -3.404248294e+00 2.48 -3.372927138e+00 2.50 -3.339233946e+00 2.52 -3.303571693e+00 2.54 -3.266022659e+00 2.56 -3.226696941e+00 2.58 -3.185793632e+00 2.60 -3.142519517e+00 2.62 -3.098554855e+00 2.64 -3.053513850e+00 2.66 -3.007845831e+00 2.68 -2.962087037e+00 2.70 -2.916818946e+00 2.72 -2.872568236e+00 2.74 -2.829586409e+00 2.76 -2.787499019e+00 2.78 -2.745182688e+00 2.80 -2.701146534e+00 2.82 -2.653625227e+00 2.84 -2.600830830e+00 2.86 -2.541249152e+00 2.88 -2.473897685e+00 2.90 -2.398496484e+00 2.92 -2.315512772e+00 2.94 -2.225993421e+00 2.96 -2.131891537e+00 2.98 -2.035489336e+00 3.00 -1.937488601e+00 3.02 -1.838987086e+00 3.04 -1.743463146e+00 3.06 -1.650624717e+00 3.08 -1.561214440e+00 3.10 -1.475767281e+00 3.12 -1.394724473e+00 3.14 -1.325897255e+00 3.16 -1.259415109e+00 3.18 -1.199631416e+00 3.20 -1.146452680e+00 3.22 -1.099395895e+00 3.24 -1.057722905e+00 3.26 -1.020501792e+00 3.28 -9.866672567e-01 3.30 -9.551126533e-01 3.32 -9.248069638e-01 3.34 -8.949111527e-01 3.36 -8.648829315e-01 3.38 -8.345048434e-01 3.40 -8.038580097e-01 3.42 -7.732868671e-01 3.44 -7.432310175e-01 3.46 -7.141109341e-01 3.48 -6.862549683e-01 3.50 -6.598621950e-01 3.52 -6.349983555e-01 3.54 -6.116158809e-01 3.56 -5.895876146e-01 3.58 -5.687483777e-01 3.60 -5.489229205e-01 3.62 -5.299317896e-01 3.64 -5.115998661e-01 3.66 -4.937875317e-01 3.68 -4.786650560e-01 3.70 -4.628288446e-01 3.72 -4.475604817e-01 3.74 -4.327927049e-01 3.76 -4.184577918e-01 3.78 -4.044877278e-01 3.80 -3.908145242e-01 3.82 -3.773702954e-01 3.84 -3.640876640e-01 3.86 -3.509055684e-01 3.88 -3.378117045e-01 3.90 -3.248186603e-01 3.92 -3.119395061e-01 3.94 -2.991871592e-01 3.96 -2.865742045e-01 3.98 -2.741132656e-01 4.00 -2.618167910e-01 4.02 -2.496971068e-01 4.04 -2.377662777e-01 4.06 -2.260360951e-01 4.08 -2.145179241e-01 4.10 -2.032227124e-01 4.12 -1.921606874e-01 4.14 -1.813315205e-01 4.16 -1.707182412e-01 4.18 -1.603016813e-01 4.20 -1.500652589e-01 4.22 -1.400101764e-01 4.24 -1.301429667e-01 4.26 -1.204691754e-01 4.28 -1.109932430e-01 4.30 -1.017186807e-01 4.32 -9.264795097e-02 4.34 -8.378248616e-02 4.36 -7.512298223e-02 4.38 -6.666933664e-02 4.40 -5.842111571e-02 4.42 -5.037765960e-02 4.44 -4.253869659e-02 4.46 -3.490663031e-02 4.48 -2.733924960e-02 4.50 -1.924224713e-02 4.52 -1.002346033e-02 4.54 8.070313453e-04 4.56 1.363672719e-02 4.58 2.875036336e-02 4.60 4.633033315e-02 4.62 6.645955271e-02 4.64 8.912577767e-02 4.66 1.142276343e-01 4.68 1.415809266e-01 4.70 1.709269060e-01 4.72 2.019391317e-01 4.74 2.342311595e-01 4.76 2.673634874e-01 4.78 3.008569400e-01 4.80 3.341913171e-01 4.82 3.667910709e-01 4.84 3.980504421e-01 4.86 4.273479581e-01 4.88 4.540569040e-01 4.90 4.775599975e-01 4.92 4.972658459e-01 4.94 5.126255270e-01 4.96 5.231519094e-01 4.98 5.284392614e-01 5.00 5.281829839e-01 5.02 5.221973551e-01 5.04 5.104361206e-01 5.06 4.930074048e-01 5.08 4.701849995e-01 5.10 4.424169908e-01 5.12 4.103242053e-01 5.14 3.746928394e-01 5.16 3.364535728e-01 5.18 2.966501996e-01 5.20 2.580764429e-01 5.22 2.192089543e-01 5.24 1.823479540e-01 5.26 1.484949730e-01 5.28 1.183950933e-01 5.30 9.249420967e-02 5.32 7.092612478e-02 5.34 5.353348635e-02 5.36 3.992195811e-02 5.38 2.953988704e-02 5.40 2.176847209e-02 5.42 1.600557506e-02 5.44 1.172818033e-02 5.46 8.524611276e-03 5.48 6.097979838e-03 5.50 4.248539419e-03 5.52 2.846198797e-03 5.54 1.803049894e-03 5.56 1.051867516e-03 5.58 5.362954647e-04 5.60 2.056466451e-04 5.62 1.408029473e-05 5.64 -7.894028633e-05 5.66 -1.075647235e-04 5.68 -9.903810500e-05 5.70 -7.373042677e-05 5.72 -4.547100582e-05 5.74 -2.238482727e-05 5.76 -7.798616400e-06 5.78 -1.308611039e-06 5.80 -4.949929483e-09 5.82 4.146557035e-07 5.84 4.681457665e-06 5.86 1.752620813e-05 5.88 4.367823058e-05 5.90 8.788935832e-05 5.92 1.549706684e-04 5.94 2.497442031e-04 5.96 3.771521601e-04 5.98 5.423643871e-04 6.00 3.539252612e-04