# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2007--Lee-B-J-Jang-J-W--Fe-H # implementation = 2007--Lee-B-J--Fe-H--LAMMPS--ipr1 # composition = Fe2H # 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 3.666899151e+02 0.74 3.367629742e+02 0.76 3.091848579e+02 0.78 2.837737624e+02 0.80 2.603619200e+02 0.82 2.387945143e+02 0.84 2.189286783e+02 0.86 2.006325712e+02 0.88 1.837845256e+02 0.90 1.682722617e+02 0.92 1.539921612e+02 0.94 1.408485988e+02 0.96 1.287533242e+02 0.98 1.176248928e+02 1.00 1.073881399e+02 1.02 9.797369624e+01 1.04 8.931754039e+01 1.06 8.136058641e+01 1.08 7.404830308e+01 1.10 6.733036268e+01 1.12 6.116031704e+01 1.14 5.549529861e+01 1.16 5.029574467e+01 1.18 4.552514287e+01 1.20 4.114979649e+01 1.22 3.713860780e+01 1.24 3.346287817e+01 1.26 3.009612369e+01 1.28 2.701390489e+01 1.30 2.419366978e+01 1.32 2.161460881e+01 1.34 1.925752116e+01 1.36 1.710469128e+01 1.38 1.513977490e+01 1.40 1.334769384e+01 1.42 1.171453895e+01 1.44 1.022748045e+01 1.46 8.874685191e+00 1.48 7.645240248e+00 1.50 6.529082381e+00 1.52 5.516932912e+00 1.54 4.600237575e+00 1.56 3.771110990e+00 1.58 3.022285365e+00 1.60 2.347063139e+00 1.62 1.739273232e+00 1.64 1.193230640e+00 1.66 7.036991205e-01 1.68 2.658567177e-01 1.70 -1.247360779e-01 1.72 -4.721657438e-01 1.74 -7.801928979e-01 1.76 -1.052276594e+00 1.78 -1.291513299e+00 1.80 -1.500635114e+00 1.82 -1.682888833e+00 1.84 -1.840480296e+00 1.86 -1.975679170e+00 1.88 -2.090569634e+00 1.90 -2.187064789e+00 1.92 -2.266919970e+00 1.94 -2.331745042e+00 1.96 -2.383015770e+00 1.98 -2.422084308e+00 2.00 -2.450188897e+00 2.02 -2.468462826e+00 2.04 -2.477942701e+00 2.06 -2.479576088e+00 2.08 -2.474228569e+00 2.10 -2.462690263e+00 2.12 -2.445681842e+00 2.14 -2.423860086e+00 2.16 -2.397491144e+00 2.18 -2.361006894e+00 2.20 -2.308415086e+00 2.22 -2.271449874e+00 2.24 -2.234196923e+00 2.26 -2.194987827e+00 2.28 -2.154154282e+00 2.30 -2.111995817e+00 2.32 -2.068782470e+00 2.34 -2.024757248e+00 2.36 -1.980138404e+00 2.38 -1.935121530e+00 2.40 -1.889881489e+00 2.42 -1.844574197e+00 2.44 -1.799338259e+00 2.46 -1.754296486e+00 2.48 -1.709557278e+00 2.50 -1.665215909e+00 2.52 -1.621355703e+00 2.54 -1.578049118e+00 2.56 -1.535358743e+00 2.58 -1.493338209e+00 2.60 -1.452033036e+00 2.62 -1.411481401e+00 2.64 -1.371714846e+00 2.66 -1.332758932e+00 2.68 -1.294633831e+00 2.70 -1.257354874e+00 2.72 -1.220933050e+00 2.74 -1.185375466e+00 2.76 -1.150685760e+00 2.78 -1.116864488e+00 2.80 -1.083909473e+00 2.82 -1.051816121e+00 2.84 -1.020577710e+00 2.86 -9.901856584e-01 2.88 -9.606297635e-01 2.90 -9.318984184e-01 2.92 -9.039788113e-01 2.94 -8.768571053e-01 2.96 -8.505186003e-01 2.98 -8.249478802e-01 3.00 -8.001289449e-01 3.02 -7.760453300e-01 3.04 -7.525411323e-01 3.06 -7.150093725e-01 3.08 -5.908054934e-01 3.10 -2.777879920e-01 3.12 3.516850507e-02 3.14 3.668274291e-02 3.16 3.804206542e-02 3.18 3.925454941e-02 3.20 4.032800168e-02 3.22 4.126995968e-02 3.24 4.208769324e-02 3.26 4.278820683e-02 3.28 4.337824268e-02 3.30 4.386428434e-02 3.32 4.425256084e-02 3.34 4.454905121e-02 3.36 4.475948942e-02 3.38 4.488936960e-02 3.40 4.494395156e-02 3.42 4.492826645e-02 3.44 4.484712266e-02 3.46 4.470511184e-02 3.48 4.450661497e-02 3.50 4.425580856e-02 3.52 4.335513331e-02 3.54 3.453137414e-02 3.56 4.345702859e-03 3.58 -3.306059619e-02 3.60 -7.762153405e-23 3.62 0.000000000e+00 3.64 0.000000000e+00 3.66 0.000000000e+00 3.68 0.000000000e+00 3.70 0.000000000e+00 3.72 0.000000000e+00 3.74 0.000000000e+00 3.76 0.000000000e+00 3.78 0.000000000e+00 3.80 0.000000000e+00 3.82 0.000000000e+00 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 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