# 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 = HgTe2 # 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 2.382471932e+04 0.88 2.079280169e+04 0.90 1.818392654e+04 0.92 1.592685187e+04 0.94 1.396926017e+04 0.96 1.227484364e+04 0.98 1.081022110e+04 1.00 9.540840928e+03 1.02 8.437035858e+03 1.04 7.477755665e+03 1.06 6.646475154e+03 1.08 5.926743671e+03 1.10 5.301175690e+03 1.12 4.753298174e+03 1.14 4.270509695e+03 1.16 3.844390410e+03 1.18 3.468165831e+03 1.20 3.135350517e+03 1.22 2.839653760e+03 1.24 2.574976084e+03 1.26 2.335802981e+03 1.28 2.117988681e+03 1.30 1.919041811e+03 1.32 1.737561998e+03 1.34 1.572594100e+03 1.36 1.423403797e+03 1.38 1.289304682e+03 1.40 1.169479517e+03 1.42 1.062907080e+03 1.44 9.683530346e+02 1.46 8.843942128e+02 1.48 8.094914979e+02 1.50 7.421283275e+02 1.52 6.809993602e+02 1.54 6.251615633e+02 1.56 5.740181694e+02 1.58 5.271448611e+02 1.60 4.841466304e+02 1.62 4.446247306e+02 1.64 4.081971710e+02 1.66 3.745309776e+02 1.68 3.433702859e+02 1.70 3.145455440e+02 1.72 2.879532061e+02 1.74 2.635160040e+02 1.76 2.411530579e+02 1.78 2.207710995e+02 1.80 2.022642759e+02 1.82 1.855154217e+02 1.84 1.703980501e+02 1.86 1.567787649e+02 1.88 1.445194090e+02 1.90 1.334782458e+02 1.92 1.235103302e+02 1.94 1.144692406e+02 1.96 1.062133749e+02 1.98 9.861702047e+01 2.00 9.158149598e+01 2.02 8.503931920e+01 2.04 7.894689087e+01 2.06 7.327073409e+01 2.08 6.797884959e+01 2.10 6.303963703e+01 2.12 5.842316026e+01 2.14 5.410256249e+01 2.16 5.005519998e+01 2.18 4.626306695e+01 2.20 4.271220304e+01 2.22 3.939125083e+01 2.24 3.628994167e+01 2.26 3.339833067e+01 2.28 3.070677974e+01 2.30 2.820612313e+01 2.32 2.588771233e+01 2.34 2.374327997e+01 2.36 2.176464698e+01 2.38 1.994338847e+01 2.40 1.827060753e+01 2.42 1.673687250e+01 2.44 1.533224947e+01 2.46 1.404637012e+01 2.48 1.286853142e+01 2.50 1.178783633e+01 2.52 1.079338425e+01 2.54 9.874515278e+00 2.56 9.021106396e+00 2.58 8.223905758e+00 2.60 7.474873045e+00 2.62 6.767472107e+00 2.64 6.096842684e+00 2.66 5.459776198e+00 2.68 4.854454967e+00 2.70 4.279996704e+00 2.72 3.735951178e+00 2.74 3.221940388e+00 2.76 2.737532220e+00 2.78 2.282257852e+00 2.80 1.855638812e+00 2.82 1.457190525e+00 2.84 1.086419159e+00 2.86 7.428181185e-01 2.88 4.258645867e-01 2.90 1.350162591e-01 2.92 -1.302920175e-01 2.94 -3.706513381e-01 2.96 -5.866817407e-01 2.98 -7.790350237e-01 3.00 -9.483974174e-01 3.02 -1.095491995e+00 3.04 -1.221080901e+00 3.06 -1.325967128e+00 3.08 -1.410996094e+00 3.10 -1.477056746e+00 3.12 -1.525082227e+00 3.14 -1.556050029e+00 3.16 -1.570981558e+00 3.18 -1.570941076e+00 3.20 -1.557033914e+00 3.22 -1.530403922e+00 3.24 -1.492230070e+00 3.26 -1.443722149e+00 3.28 -1.386115518e+00 3.30 -1.320664839e+00 3.32 -1.248636787e+00 3.34 -1.171301711e+00 3.36 -1.089924253e+00 3.38 -1.005752956e+00 3.40 -9.200089456e-01 3.42 -8.338737549e-01 3.44 -7.484764634e-01 3.46 -6.648803165e-01 3.48 -5.840690669e-01 3.50 -5.069333172e-01 3.52 -4.342571974e-01 3.54 -3.667057661e-01 3.56 -3.048135743e-01 3.58 -2.489748933e-01 3.60 -1.994361672e-01 3.62 -1.562913212e-01 3.64 -1.194806286e-01 3.66 -8.879391363e-02 3.68 -6.387891592e-02 3.70 -4.425563180e-02 3.72 -2.933730842e-02 3.74 -1.845839960e-02 3.76 -1.090909180e-02 3.78 -5.974895660e-03 3.80 -2.978317307e-03 3.82 -1.318042899e-03 3.84 -4.999530977e-04 3.86 -1.543781378e-04 3.88 -3.588560391e-05 3.90 -5.550092300e-06 3.92 -4.653825407e-07 3.94 -1.469835747e-08 3.96 -8.519753980e-11 3.98 -1.737559102e-14 4.00 -9.967439133e-22 4.02 -2.172065961e-42 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