# 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--ipr2 # composition = CuFe2 # 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 -7.245522022e+02 0.92 -6.738194450e+02 0.94 -6.281724215e+02 0.96 -5.867842583e+02 0.98 -5.484461615e+02 1.00 -5.122361882e+02 1.02 -4.781952300e+02 1.04 -4.468052043e+02 1.06 -4.179331409e+02 1.08 -3.911033134e+02 1.10 -3.658452134e+02 1.12 -3.421205010e+02 1.14 -3.205295875e+02 1.16 -3.015002723e+02 1.18 -2.846826543e+02 1.20 -2.693079040e+02 1.22 -2.546385179e+02 1.24 -2.402322702e+02 1.26 -2.262175659e+02 1.28 -2.130981238e+02 1.30 -2.010016992e+02 1.32 -1.896223755e+02 1.34 -1.785459590e+02 1.36 -1.675531235e+02 1.38 -1.566727594e+02 1.40 -1.460501787e+02 1.42 -1.357644775e+02 1.44 -1.258001734e+02 1.46 -1.160463031e+02 1.48 -1.064128360e+02 1.50 -9.695924347e+01 1.52 -8.781386102e+01 1.54 -7.910227755e+01 1.56 -7.091030698e+01 1.58 -6.327195164e+01 1.60 -5.609939255e+01 1.62 -4.925218154e+01 1.64 -4.269256703e+01 1.66 -3.650485900e+01 1.68 -3.078001840e+01 1.70 -2.551901226e+01 1.72 -2.066161260e+01 1.74 -1.620269350e+01 1.76 -1.228879097e+01 1.78 -8.838939215e+00 1.80 -6.145578090e+00 1.82 -4.138151779e+00 1.84 -2.631444747e+00 1.86 -1.539220457e+00 1.88 -8.170150394e-01 1.90 -4.077993548e-01 1.92 -2.350461258e-01 1.94 -2.235946866e-01 1.96 -3.131162914e-01 1.98 -4.589671590e-01 2.00 -6.393580228e-01 2.02 -8.590618174e-01 2.04 -1.118563719e+00 2.06 -1.400989568e+00 2.08 -1.684950163e+00 2.10 -1.953339251e+00 2.12 -2.196340393e+00 2.14 -2.411220075e+00 2.16 -2.598839222e+00 2.18 -2.760186785e+00 2.20 -2.895970898e+00 2.22 -3.006837856e+00 2.24 -3.095079217e+00 2.26 -3.163524803e+00 2.28 -3.214909489e+00 2.30 -3.251409770e+00 2.32 -3.274494889e+00 2.34 -3.285748441e+00 2.36 -3.286911241e+00 2.38 -3.279603927e+00 2.40 -3.265433337e+00 2.42 -3.246143518e+00 2.44 -3.223446357e+00 2.46 -3.198988508e+00 2.48 -3.174286845e+00 2.50 -3.150749388e+00 2.52 -3.129429584e+00 2.54 -3.111000199e+00 2.56 -3.096137773e+00 2.58 -3.085384160e+00 2.60 -3.079022958e+00 2.62 -3.077013287e+00 2.64 -3.078822095e+00 2.66 -3.082508384e+00 2.68 -3.084330640e+00 2.70 -3.081829020e+00 2.72 -3.074286602e+00 2.74 -3.062321795e+00 2.76 -3.047175473e+00 2.78 -3.029853670e+00 2.80 -3.009979731e+00 2.82 -2.986129519e+00 2.84 -2.956105662e+00 2.86 -2.916717782e+00 2.88 -2.863489443e+00 2.90 -2.790705311e+00 2.92 -2.691938797e+00 2.94 -2.561434349e+00 2.96 -2.394806824e+00 2.98 -2.188763272e+00 3.00 -1.940449789e+00 3.02 -1.646672899e+00 3.04 -1.303867827e+00 3.06 -9.169095016e-01 3.08 -4.985286330e-01 3.10 -6.175722028e-02 3.12 3.803196943e-01 3.14 8.146474610e-01 3.16 1.228345630e+00 3.18 1.609037702e+00 3.20 1.945941121e+00 3.22 2.229620651e+00 3.24 2.452565539e+00 3.26 2.610727199e+00 3.28 2.704900762e+00 3.30 2.741571328e+00 3.32 2.732561195e+00 3.34 2.693149269e+00 3.36 2.639038683e+00 3.38 2.583318740e+00 3.40 2.534711225e+00 3.42 2.497482243e+00 3.44 2.472378478e+00 3.46 2.458139353e+00 3.48 2.452855137e+00 3.50 2.454840383e+00 3.52 2.463016523e+00 3.54 2.476935952e+00 3.56 2.496582686e+00 3.58 2.521805646e+00 3.60 2.551915310e+00 3.62 2.586089750e+00 3.64 2.623455891e+00 3.66 2.663130009e+00 3.68 2.704239652e+00 3.70 2.745942357e+00 3.72 2.787442609e+00 3.74 2.828004283e+00 3.76 2.866958090e+00 3.78 2.903703945e+00 3.80 2.937708834e+00 3.82 2.968500784e+00 3.84 2.995657799e+00 3.86 3.018827518e+00 3.88 3.037966930e+00 3.90 3.053164314e+00 3.92 3.064478114e+00 3.94 3.071978034e+00 3.96 3.075778432e+00 3.98 3.075964069e+00 4.00 3.072581344e+00 4.02 3.065641080e+00 4.04 3.055118331e+00 4.06 3.040953766e+00 4.08 3.023053529e+00 4.10 3.001289844e+00 4.12 2.975500083e+00 4.14 2.945467818e+00 4.16 2.910910639e+00 4.18 2.871506745e+00 4.20 2.826895897e+00 4.22 2.776679989e+00 4.24 2.720420055e+00 4.26 2.657633298e+00 4.28 2.587791598e+00 4.30 2.510321060e+00 4.32 2.424600242e+00 4.34 2.329963017e+00 4.36 2.225699913e+00 4.38 2.111066994e+00 4.40 1.985296720e+00 4.42 1.847618179e+00 4.44 1.697285072e+00 4.46 1.533618012e+00 4.48 1.356061123e+00 4.50 1.164255422e+00 4.52 9.581546343e-01 4.54 7.382898685e-01 4.56 5.057176645e-01 4.58 2.621216876e-01 4.60 9.918423571e-03 4.62 -2.317185803e-01 4.64 -3.715148778e-01 4.66 -3.214475053e-01 4.68 -2.995080895e-02 4.70 5.145804246e-01 4.72 1.287196985e+00 4.74 2.235915794e+00 4.76 3.294709928e+00 4.78 4.396482696e+00 4.80 5.483026898e+00 4.82 6.510371776e+00 4.84 7.449674277e+00 4.86 8.284776916e+00 4.88 9.008328928e+00 4.90 9.617623002e+00 4.92 1.011126505e+01 4.94 1.048696762e+01 4.96 1.074056077e+01 4.98 1.086599021e+01 5.00 1.085621329e+01 5.02 1.070461701e+01 5.04 1.040707216e+01 5.06 9.965808503e+00 5.08 9.389232644e+00 5.10 8.690719222e+00 5.12 7.888565164e+00 5.14 7.005702155e+00 5.16 6.069097042e+00 5.18 5.108794250e+00 5.20 4.156526304e+00 5.22 3.244359800e+00 5.24 2.403739512e+00 5.26 1.660986320e+00 5.28 1.034586422e+00 5.30 5.339976071e-01 5.32 1.593071659e-01 5.34 -9.806496213e-02 5.36 -2.536615957e-01 5.38 -3.275037775e-01 5.40 -3.412659672e-01 5.42 -3.156211075e-01 5.44 -2.682247631e-01 5.46 -2.126063396e-01 5.48 -1.579782737e-01 5.50 -1.097430120e-01 5.52 -7.037492123e-02 5.54 -4.035618841e-02 5.56 -1.897276810e-02 5.58 -4.915895656e-03 5.60 3.336289412e-03 5.62 7.290006040e-03 5.64 8.307002384e-03 5.66 7.535657487e-03 5.68 5.882843991e-03 5.70 4.009169112e-03 5.72 2.344985033e-03 5.74 1.116317706e-03 5.76 3.802799502e-04 5.78 6.268438370e-05 5.80 2.321621338e-07 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