# 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 = TeZn2 # 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 1.377508837e+04 0.88 1.200627451e+04 0.90 1.048596326e+04 0.92 9.171957023e+03 0.94 8.037247688e+03 0.96 7.057412384e+03 0.98 6.208406943e+03 1.00 5.470918365e+03 1.02 4.831509674e+03 1.04 4.278530779e+03 1.06 3.799344061e+03 1.08 3.380985320e+03 1.10 3.013256901e+03 1.12 2.690300192e+03 1.14 2.407959989e+03 1.16 2.161596441e+03 1.18 1.946061487e+03 1.20 1.756167980e+03 1.22 1.587190805e+03 1.24 1.435302937e+03 1.26 1.297951152e+03 1.28 1.173660594e+03 1.30 1.061364940e+03 1.32 9.601842632e+02 1.34 8.694166628e+02 1.36 7.884219929e+02 1.38 7.164665465e+02 1.40 6.526407367e+02 1.42 5.958596915e+02 1.44 5.449288675e+02 1.46 4.986789552e+02 1.48 4.561465752e+02 1.50 4.166971702e+02 1.52 3.799767092e+02 1.54 3.457753495e+02 1.56 3.139632681e+02 1.58 2.844596240e+02 1.60 2.571970300e+02 1.62 2.321044559e+02 1.64 2.091066488e+02 1.66 1.881269973e+02 1.68 1.690899242e+02 1.70 1.519211202e+02 1.72 1.365443754e+02 1.74 1.228758385e+02 1.76 1.108189308e+02 1.78 1.002620624e+02 1.80 9.107813378e+01 1.82 8.312485280e+01 1.84 7.624622205e+01 1.86 7.027601349e+01 1.88 6.504424364e+01 1.90 6.038736338e+01 1.92 5.616166686e+01 1.94 5.225669609e+01 1.96 4.860172273e+01 1.98 4.515852788e+01 2.00 4.190473190e+01 2.02 3.882259999e+01 2.04 3.589729721e+01 2.06 3.311756783e+01 2.08 3.047587978e+01 2.10 2.796774060e+01 2.12 2.559041379e+01 2.14 2.334172001e+01 2.16 2.121947328e+01 2.18 1.922139224e+01 2.20 1.734509224e+01 2.22 1.558805864e+01 2.24 1.394761952e+01 2.26 1.242091953e+01 2.28 1.100489453e+01 2.30 9.696250180e+00 2.32 8.491441669e+00 2.34 7.386657042e+00 2.36 6.377804411e+00 2.38 5.460503891e+00 2.40 4.630086035e+00 2.42 3.881596865e+00 2.44 3.209813938e+00 2.46 2.609274598e+00 2.48 2.074319826e+00 2.50 1.599157958e+00 2.52 1.177950969e+00 2.54 8.049256851e-01 2.56 4.745088382e-01 2.58 1.814794861e-01 2.60 -7.887588125e-02 2.62 -3.106302281e-01 2.64 -5.171378935e-01 2.66 -7.010449133e-01 2.68 -8.644041438e-01 2.70 -1.008872976e+00 2.72 -1.135923537e+00 2.74 -1.246977439e+00 2.76 -1.343427788e+00 2.78 -1.426595595e+00 2.80 -1.497685190e+00 2.82 -1.557754139e+00 2.84 -1.607691455e+00 2.86 -1.648204946e+00 2.88 -1.679821971e+00 2.90 -1.702907442e+00 2.92 -1.717700544e+00 2.94 -1.724367083e+00 2.96 -1.723058188e+00 2.98 -1.713960676e+00 3.00 -1.697324593e+00 3.02 -1.673463064e+00 3.04 -1.642735100e+00 3.06 -1.605529506e+00 3.08 -1.562258460e+00 3.10 -1.513356944e+00 3.12 -1.459283262e+00 3.14 -1.400519366e+00 3.16 -1.337570852e+00 3.18 -1.270966555e+00 3.20 -1.201257705e+00 3.22 -1.129016554e+00 3.24 -1.054834422e+00 3.26 -9.793190836e-01 3.28 -9.030914210e-01 3.30 -8.267812726e-01 3.32 -7.510224054e-01 3.34 -6.764465504e-01 3.36 -6.036764469e-01 3.38 -5.333178600e-01 3.40 -4.659505610e-01 3.42 -4.021182899e-01 3.44 -3.423177671e-01 3.46 -2.869868825e-01 3.48 -2.364922705e-01 3.50 -1.911165947e-01 3.52 -1.510460113e-01 3.54 -1.163584785e-01 3.56 -8.701383151e-02 3.58 -6.284684934e-02 3.60 -4.356489194e-02 3.62 -2.875201560e-02 3.64 -1.788167557e-02 3.66 -1.033997130e-02 3.68 -5.460557962e-03 3.70 -2.570440156e-03 3.72 -1.042601504e-03 3.74 -3.470827358e-04 3.76 -8.819847694e-05 3.78 -1.528055347e-05 3.80 -1.498265836e-06 3.82 -5.975085031e-08 3.84 -5.073256498e-10 3.86 -2.120625611e-13 3.88 -6.778318490e-20 3.90 -1.665311391e-37 3.92 -1.641371581e-263 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