# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # composition = Hg2Se # 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 1.705668730e+04 0.84 1.478152175e+04 0.86 1.285179204e+04 0.88 1.120440379e+04 0.90 9.787187398e+03 0.92 8.564705607e+03 0.94 7.510004443e+03 0.96 6.599928957e+03 0.98 5.815301455e+03 1.00 5.140258948e+03 1.02 4.559715384e+03 1.04 4.057873538e+03 1.06 3.619266420e+03 1.08 3.231337320e+03 1.10 2.886339150e+03 1.12 2.579948910e+03 1.14 2.308780989e+03 1.16 2.069289770e+03 1.18 1.857583483e+03 1.20 1.669680976e+03 1.22 1.502064813e+03 1.24 1.352262095e+03 1.26 1.218741856e+03 1.28 1.100246854e+03 1.30 9.954624614e+02 1.32 9.030163805e+02 1.34 8.215294496e+02 1.36 7.496319064e+02 1.38 6.859292363e+02 1.40 6.289859220e+02 1.42 5.774104614e+02 1.44 5.300189719e+02 1.46 4.859871159e+02 1.48 4.448822605e+02 1.50 4.065309810e+02 1.52 3.708434186e+02 1.54 3.377343047e+02 1.56 3.071111563e+02 1.58 2.788753384e+02 1.60 2.529247592e+02 1.62 2.291569708e+02 1.64 2.074713650e+02 1.66 1.877689071e+02 1.68 1.699490781e+02 1.70 1.539062557e+02 1.72 1.395282991e+02 1.74 1.266968371e+02 1.76 1.152870866e+02 1.78 1.051664018e+02 1.80 9.619257687e+01 1.82 8.821431199e+01 1.84 8.107567058e+01 1.86 7.462458112e+01 1.88 6.872463099e+01 1.90 6.326776267e+01 1.92 5.818252617e+01 1.94 5.343158194e+01 1.96 4.899815399e+01 1.98 4.487168918e+01 2.00 4.104186591e+01 2.02 3.749782833e+01 2.04 3.422811519e+01 2.06 3.122059120e+01 2.08 2.846239478e+01 2.10 2.593990812e+01 2.12 2.363875831e+01 2.14 2.154385852e+01 2.16 1.963950205e+01 2.18 1.790952354e+01 2.20 1.633753671e+01 2.22 1.490725786e+01 2.24 1.360290288e+01 2.26 1.240963096e+01 2.28 1.131396577e+01 2.30 1.030410389e+01 2.32 9.370008576e+00 2.34 8.503235666e+00 2.36 7.696560604e+00 2.38 6.943612144e+00 2.40 6.238731314e+00 2.42 5.577074196e+00 2.44 4.954773926e+00 2.46 4.369001833e+00 2.48 3.817873166e+00 2.50 3.300198781e+00 2.52 2.815154123e+00 2.54 2.361998865e+00 2.56 1.939951533e+00 2.58 1.548192985e+00 2.60 1.185893124e+00 2.62 8.522161100e-01 2.64 5.463170307e-01 2.66 2.673380037e-01 2.68 1.440465073e-02 2.70 -2.133770673e-01 2.72 -4.169236035e-01 2.74 -5.971761628e-01 2.76 -7.551023040e-01 2.78 -8.916974110e-01 2.80 -1.007985090e+00 2.82 -1.105017088e+00 2.84 -1.183872431e+00 2.86 -1.245655596e+00 2.88 -1.291493948e+00 2.90 -1.322534153e+00 2.92 -1.339937485e+00 2.94 -1.344874231e+00 2.96 -1.338516979e+00 2.98 -1.322032886e+00 3.00 -1.296575010e+00 3.02 -1.263272807e+00 3.04 -1.223222019e+00 3.06 -1.177474213e+00 3.08 -1.127026396e+00 3.10 -1.072811191e+00 3.12 -1.015688233e+00 3.14 -9.564375377e-01 3.16 -8.957557054e-01 3.18 -8.342558275e-01 3.20 -7.724718727e-01 3.22 -7.108680186e-01 3.24 -6.498528087e-01 3.26 -5.897971056e-01 3.28 -5.310536190e-01 3.30 -4.739745552e-01 3.32 -4.189231847e-01 3.34 -3.662756286e-01 3.36 -3.164115534e-01 3.38 -2.696963859e-01 3.40 -2.264609614e-01 3.42 -1.869842185e-01 3.44 -1.514805315e-01 3.46 -1.200899099e-01 3.48 -9.286957100e-02 3.50 -6.978695002e-02 3.52 -5.071496603e-02 3.54 -3.543066040e-02 3.56 -2.361854813e-02 3.58 -1.488014464e-02 3.60 -8.751012101e-03 3.62 -4.726094759e-03 3.64 -2.292827360e-03 3.66 -9.693236134e-04 3.68 -3.420398131e-04 3.70 -9.456604534e-05 3.72 -1.859817637e-05 3.74 -2.227139291e-06 3.76 -1.243149100e-07 3.78 -1.959582125e-09 3.80 -3.013844542e-12 3.82 -2.986934894e-17 3.84 -1.235181071e-28 3.86 -4.981504690e-80 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