# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-2 # implementation = 2014--Bonny-G--W-H-He-2--LAMMPS--ipr1 # composition = He2W # 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 1.267460252e+02 0.88 1.161799989e+02 0.90 1.065237912e+02 0.92 9.769056490e+01 0.94 8.983893923e+01 0.96 8.288052985e+01 0.98 7.655383171e+01 1.00 7.078589208e+01 1.02 6.548658067e+01 1.04 6.058190535e+01 1.06 5.600100854e+01 1.08 5.168318013e+01 1.10 4.761405785e+01 1.12 4.377284815e+01 1.14 4.013869297e+01 1.16 3.673544474e+01 1.18 3.354118876e+01 1.20 3.054046975e+01 1.22 2.772833052e+01 1.24 2.511351802e+01 1.26 2.273614704e+01 1.28 2.057715656e+01 1.30 1.861480741e+01 1.32 1.682961979e+01 1.34 1.519894352e+01 1.36 1.370218257e+01 1.38 1.232758278e+01 1.40 1.107108367e+01 1.42 9.929976040e+00 1.44 8.898665711e+00 1.46 7.970718079e+00 1.48 7.137882524e+00 1.50 6.387260903e+00 1.52 5.697084178e+00 1.54 5.055019703e+00 1.56 4.453854977e+00 1.58 3.890565126e+00 1.60 3.381132484e+00 1.62 2.960327964e+00 1.64 2.628121425e+00 1.66 2.347692350e+00 1.68 2.096737557e+00 1.70 1.868720485e+00 1.72 1.659563524e+00 1.74 1.465421158e+00 1.76 1.286150911e+00 1.78 1.124644477e+00 1.80 9.819127406e-01 1.82 8.581378874e-01 1.84 7.514346148e-01 1.86 6.612563233e-01 1.88 5.879246061e-01 1.90 5.317813741e-01 1.92 4.925572951e-01 1.94 4.658982653e-01 1.96 4.467563008e-01 1.98 4.329284834e-01 2.00 4.223602387e-01 2.02 4.132988398e-01 2.04 4.051907777e-01 2.06 3.976447284e-01 2.08 3.899783437e-01 2.10 3.814849953e-01 2.12 3.714748161e-01 2.14 3.594667354e-01 2.16 3.456923014e-01 2.18 3.306585083e-01 2.20 3.151366513e-01 2.22 2.998068417e-01 2.24 2.847698787e-01 2.26 2.699296049e-01 2.28 2.551870911e-01 2.30 2.404412148e-01 2.32 2.255888145e-01 2.34 2.105311448e-01 2.36 1.949932536e-01 2.38 1.783273757e-01 2.40 1.606788998e-01 2.42 1.424865613e-01 2.44 1.241886189e-01 2.46 1.062213629e-01 2.48 8.901909877e-02 2.50 7.301411436e-02 2.52 5.863664791e-02 2.54 4.631481323e-02 2.56 3.647429851e-02 2.58 2.939898510e-02 2.60 2.498345118e-02 2.62 2.305416548e-02 2.64 2.343772469e-02 2.66 2.595876876e-02 2.68 3.044813281e-02 2.70 3.667253110e-02 2.72 4.461458172e-02 2.74 5.328710016e-02 2.76 6.560238951e-02 2.78 7.519423724e-02 2.80 8.266481180e-02 2.82 9.824305370e-02 2.84 1.217492621e-01 2.86 1.510492337e-01 2.88 1.772750926e-01 2.90 1.944842463e-01 2.92 2.023850843e-01 2.94 2.025712876e-01 2.96 1.969129665e-01 2.98 1.870889677e-01 3.00 1.745983689e-01 3.02 1.607716526e-01 3.04 1.462029421e-01 3.06 1.312342577e-01 3.08 1.162076097e-01 3.10 1.014650086e-01 3.12 8.734827084e-02 3.14 7.412449992e-02 3.16 6.187345826e-02 3.18 5.064601623e-02 3.20 4.049304421e-02 3.22 3.146541256e-02 3.24 2.361399167e-02 3.26 1.698965189e-02 3.28 1.164340579e-02 3.30 7.631596901e-03 3.32 4.991894307e-03 3.34 3.392195059e-03 3.36 2.272055017e-03 3.38 1.430798495e-03 3.40 8.280083882e-04 3.42 4.239402948e-04 3.44 1.788498118e-04 3.46 5.299253686e-05 3.48 6.624067126e-06 3.50 -1.591130557e-11 3.52 0.000000000e+00 3.54 0.000000000e+00 3.56 0.000000000e+00 3.58 0.000000000e+00 3.60 0.000000000e+00 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