# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = CoFe2 # 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 -5.220573800e+02 0.92 -4.903612614e+02 0.94 -4.618115077e+02 0.96 -4.362240504e+02 0.98 -4.120514154e+02 1.00 -3.882605092e+02 1.02 -3.652051339e+02 1.04 -3.437975465e+02 1.06 -3.242707961e+02 1.08 -3.060936907e+02 1.10 -2.888670242e+02 1.12 -2.726883262e+02 1.14 -2.578841163e+02 1.16 -2.445354553e+02 1.18 -2.321800150e+02 1.20 -2.201241257e+02 1.22 -2.081056785e+02 1.24 -1.964512699e+02 1.26 -1.856569060e+02 1.28 -1.760372152e+02 1.30 -1.674735302e+02 1.32 -1.596795300e+02 1.34 -1.523280431e+02 1.36 -1.450827234e+02 1.38 -1.377011623e+02 1.40 -1.301416788e+02 1.42 -1.225050959e+02 1.44 -1.149012218e+02 1.46 -1.073138229e+02 1.48 -9.965590302e+01 1.50 -9.193831209e+01 1.52 -8.422855247e+01 1.54 -7.662871816e+01 1.56 -6.928082331e+01 1.58 -6.237507335e+01 1.60 -5.601931785e+01 1.62 -5.015360750e+01 1.64 -4.465659112e+01 1.66 -3.946120985e+01 1.68 -3.454774322e+01 1.70 -2.986629921e+01 1.72 -2.533207677e+01 1.74 -2.087231735e+01 1.76 -1.645845038e+01 1.78 -1.232113626e+01 1.80 -8.657382017e+00 1.82 -5.821407519e+00 1.84 -3.732091137e+00 1.86 -2.244337604e+00 1.88 -1.247073905e+00 1.90 -6.429380637e-01 1.92 -3.352171882e-01 1.94 -2.326525841e-01 1.96 -2.582217114e-01 1.98 -3.543076014e-01 2.00 -4.959610748e-01 2.02 -7.056523752e-01 2.04 -9.903075000e-01 2.06 -1.315641615e+00 2.08 -1.644629659e+00 2.10 -1.948220819e+00 2.12 -2.211610285e+00 2.14 -2.436923076e+00 2.16 -2.632369215e+00 2.18 -2.803386452e+00 2.20 -2.952103190e+00 2.22 -3.079175106e+00 2.24 -3.186204936e+00 2.26 -3.274602443e+00 2.28 -3.345824575e+00 2.30 -3.401416563e+00 2.32 -3.442791504e+00 2.34 -3.471336481e+00 2.36 -3.488417761e+00 2.38 -3.495342539e+00 2.40 -3.493450519e+00 2.42 -3.484258215e+00 2.44 -3.469306907e+00 2.46 -3.450134327e+00 2.48 -3.428256817e+00 2.50 -3.405187309e+00 2.52 -3.382042575e+00 2.54 -3.359500068e+00 2.56 -3.338260058e+00 2.58 -3.318989286e+00 2.60 -3.302267316e+00 2.62 -3.288488102e+00 2.64 -3.277687842e+00 2.66 -3.269442231e+00 2.68 -3.262719561e+00 2.70 -3.254799101e+00 2.72 -3.241271388e+00 2.74 -3.219673733e+00 2.76 -3.189763139e+00 2.78 -3.152479092e+00 2.80 -3.108632165e+00 2.82 -3.058109329e+00 2.84 -2.999345262e+00 2.86 -2.929220626e+00 2.88 -2.843463462e+00 2.90 -2.737226923e+00 2.92 -2.605677513e+00 2.94 -2.444540682e+00 2.96 -2.250118092e+00 2.98 -2.018988419e+00 3.00 -1.747679217e+00 3.02 -1.432910181e+00 3.04 -1.078043831e+00 3.06 -6.916858637e-01 3.08 -2.833388147e-01 3.10 1.370381393e-01 3.12 5.589370102e-01 3.14 9.713381734e-01 3.16 1.362818622e+00 3.18 1.721846567e+00 3.20 2.037697076e+00 3.22 2.300358391e+00 3.24 2.501440383e+00 3.26 2.635934572e+00 3.28 2.703827982e+00 3.30 2.711164271e+00 3.32 2.669822831e+00 3.34 2.595634123e+00 3.36 2.505187640e+00 3.38 2.412564437e+00 3.40 2.327364620e+00 3.42 2.254452670e+00 3.44 2.194936360e+00 3.46 2.147750971e+00 3.48 2.111107335e+00 3.50 2.083448510e+00 3.52 2.063886786e+00 3.54 2.052250084e+00 3.56 2.048868834e+00 3.58 2.053932025e+00 3.60 2.066999948e+00 3.62 2.087429573e+00 3.64 2.114461639e+00 3.66 2.147277473e+00 3.68 2.185003350e+00 3.70 2.226726828e+00 3.72 2.271520281e+00 3.74 2.318460539e+00 3.76 2.366645912e+00 3.78 2.415209136e+00 3.80 2.463328507e+00 3.82 2.510235263e+00 3.84 2.555217390e+00 3.86 2.597647788e+00 3.88 2.637183028e+00 3.90 2.673629538e+00 3.92 2.706818683e+00 3.94 2.736672973e+00 3.96 2.763251338e+00 3.98 2.786626614e+00 4.00 2.806868628e+00 4.02 2.824045039e+00 4.04 2.838217458e+00 4.06 2.849441320e+00 4.08 2.857763087e+00 4.10 2.863218582e+00 4.12 2.865830420e+00 4.14 2.865587374e+00 4.16 2.862429820e+00 4.18 2.856275165e+00 4.20 2.847015097e+00 4.22 2.834506822e+00 4.24 2.818573948e+00 4.26 2.799006560e+00 4.28 2.775556218e+00 4.30 2.747933707e+00 4.32 2.715804457e+00 4.34 2.678786379e+00 4.36 2.636447500e+00 4.38 2.588306794e+00 4.40 2.533836753e+00 4.42 2.472470642e+00 4.44 2.403615364e+00 4.46 2.326672751e+00 4.48 2.241070313e+00 4.50 2.146303920e+00 4.52 2.042009287e+00 4.54 1.928183027e+00 4.56 1.805278163e+00 4.58 1.674177161e+00 4.60 1.536241657e+00 4.62 1.393339634e+00 4.64 1.247811353e+00 4.66 1.102361773e+00 4.68 9.598709763e-01 4.70 8.231399468e-01 4.72 6.946138116e-01 4.74 5.761345730e-01 4.76 4.687751606e-01 4.78 3.727832203e-01 4.80 2.876640389e-01 4.82 2.123692503e-01 4.84 1.455021181e-01 4.86 8.554533037e-02 4.88 3.105263325e-02 4.90 -1.920561728e-02 4.92 -6.615983863e-02 4.94 -1.104659275e-01 4.96 -1.520307817e-01 4.98 -1.903918497e-01 5.00 -2.250300687e-01 5.02 -2.554429545e-01 5.04 -2.812403211e-01 5.06 -3.023167266e-01 5.08 -3.187729739e-01 5.10 -3.307916255e-01 5.12 -3.385942996e-01 5.14 -3.424008353e-01 5.16 -3.423931137e-01 5.18 -3.386880184e-01 5.20 -3.313229312e-01 5.22 -3.202856506e-01 5.24 -3.056687729e-01 5.26 -2.876282078e-01 5.28 -2.663968381e-01 5.30 -2.423378553e-01 5.32 -2.159808658e-01 5.34 -1.880277888e-01 5.36 -1.593272136e-01 5.38 -1.308169242e-01 5.40 -1.034460360e-01 5.42 -7.808831681e-02 5.44 -5.546427474e-02 5.46 -3.608446071e-02 5.48 -2.022106500e-02 5.50 -7.910534061e-03 5.52 1.022496567e-03 5.54 6.921730866e-03 5.56 1.025104008e-02 5.58 1.153341906e-02 5.60 1.130535493e-02 5.62 1.007446630e-02 5.64 8.287861335e-03 5.66 6.311709026e-03 5.68 4.422138088e-03 5.70 2.805638588e-03 5.72 1.562786001e-03 5.74 7.194907331e-04 5.76 2.396960960e-04 5.78 3.908780668e-05 5.80 2.513340216e-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