# 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 = CdHgSe2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 2.485526604e+04 2.485526601e+04 0.90 2.170071673e+04 2.170071671e+04 0.92 1.898035347e+04 1.898035345e+04 0.94 1.662682187e+04 1.662682185e+04 0.96 1.459201102e+04 1.459201100e+04 0.98 1.283644976e+04 1.283644974e+04 1.00 1.132502101e+04 1.132502099e+04 1.02 1.002602164e+04 1.002602163e+04 1.04 8.909546824e+03 8.909546812e+03 1.06 7.945639673e+03 7.945639661e+03 1.08 7.106113225e+03 7.106113214e+03 1.10 6.367522632e+03 6.367522622e+03 1.12 5.712632677e+03 5.712632669e+03 1.14 5.130337519e+03 5.130337511e+03 1.16 4.612587884e+03 4.612587877e+03 1.18 4.151942235e+03 4.151942229e+03 1.20 3.741284553e+03 3.741284547e+03 1.22 3.373838588e+03 3.373838582e+03 1.24 3.043710865e+03 3.043710860e+03 1.26 2.746418641e+03 2.746418636e+03 1.28 2.478881249e+03 2.478881245e+03 1.30 2.239030391e+03 2.239030387e+03 1.32 2.025043203e+03 2.025043199e+03 1.34 1.834959859e+03 1.834959856e+03 1.36 1.666671345e+03 1.666671342e+03 1.38 1.517911699e+03 1.517911697e+03 1.40 1.386252685e+03 1.386252684e+03 1.42 1.269190201e+03 1.269190199e+03 1.44 1.164316088e+03 1.164316086e+03 1.46 1.069480698e+03 1.069480697e+03 1.48 9.828782102e+02 9.828782092e+02 1.50 9.030715926e+02 9.030715896e+02 1.52 8.290175733e+02 8.290175719e+02 1.54 7.600478353e+02 7.600478339e+02 1.56 6.957455313e+02 6.957455301e+02 1.58 6.358444001e+02 6.358443990e+02 1.60 5.801795457e+02 5.801795446e+02 1.62 5.286301737e+02 5.286301728e+02 1.64 4.810792883e+02 4.810792877e+02 1.66 4.374033135e+02 4.374033129e+02 1.68 3.974700499e+02 3.974700492e+02 1.70 3.611364056e+02 3.611364049e+02 1.72 3.282477408e+02 3.282477402e+02 1.74 2.986389000e+02 2.986388996e+02 1.76 2.721336573e+02 2.721336568e+02 1.78 2.485403154e+02 2.485403150e+02 1.80 2.276447465e+02 2.276447461e+02 1.82 2.092056893e+02 2.092056890e+02 1.84 1.929558940e+02 1.929558937e+02 1.86 1.786091671e+02 1.786091668e+02 1.88 1.658728754e+02 1.658728751e+02 1.90 1.544650652e+02 1.544650649e+02 1.92 1.441323379e+02 1.441323377e+02 1.94 1.346620492e+02 1.346620490e+02 1.96 1.258858397e+02 1.258858395e+02 1.98 1.176802175e+02 1.176802174e+02 2.00 1.099673864e+02 1.099673862e+02 2.02 1.027071850e+02 1.027071848e+02 2.04 9.587949867e+01 9.587949850e+01 2.06 8.947074163e+01 8.947074157e+01 2.08 8.346857413e+01 8.346857403e+01 2.10 7.785987711e+01 7.785987706e+01 2.12 7.263008221e+01 7.263008216e+01 2.14 6.776303569e+01 6.776303554e+01 2.16 6.324096760e+01 6.324096756e+01 2.18 5.904453991e+01 5.904453982e+01 2.20 5.515297439e+01 5.515297426e+01 2.22 5.154431212e+01 5.154431208e+01 2.24 4.819578601e+01 4.819578588e+01 2.26 4.508432884e+01 4.508432872e+01 2.28 4.218714561e+01 4.218714549e+01 2.30 3.948229333e+01 3.948229325e+01 2.32 3.694915311e+01 3.694915303e+01 2.34 3.456868900e+01 3.456868893e+01 2.36 3.232348178e+01 3.232348171e+01 2.38 3.019766276e+01 3.019766270e+01 2.40 2.817698069e+01 2.817698063e+01 2.42 2.624912851e+01 2.624912845e+01 2.44 2.440419805e+01 2.440419800e+01 2.46 2.263497903e+01 2.263497901e+01 2.48 2.093689004e+01 2.093689002e+01 2.50 1.930748191e+01 1.930748189e+01 2.52 1.774564626e+01 1.774564624e+01 2.54 1.625083760e+01 1.625083758e+01 2.56 1.482260713e+01 1.482260711e+01 2.58 1.346047406e+01 1.346047404e+01 2.60 1.216392991e+01 1.216392989e+01 2.62 1.093244004e+01 1.093244002e+01 2.64 9.765436029e+00 9.765436012e+00 2.66 8.662306501e+00 8.662306485e+00 2.68 7.622388312e+00 7.622388296e+00 2.70 6.644957826e+00 6.644957811e+00 2.72 5.729222357e+00 5.729222344e+00 2.74 4.874311517e+00 4.874311491e+00 2.76 4.079270448e+00 4.079270435e+00 2.78 3.343050360e+00 3.343050348e+00 2.80 2.664502536e+00 2.664502525e+00 2.82 2.042371487e+00 2.042371477e+00 2.84 1.475288712e+00 1.475288711e+00 2.86 9.617685867e-01 9.617685777e-01 2.88 5.002036847e-01 5.002036845e-01 2.90 8.886180775e-02 8.886180753e-02 2.92 -2.741145051e-01 -2.741145053e-01 2.94 -5.907084103e-01 -5.907084105e-01 2.96 -8.630265331e-01 -8.630265333e-01 2.98 -1.093294890e+00 -1.093294890e+00 3.00 -1.283852568e+00 -1.283852568e+00 3.02 -1.437142980e+00 -1.437142980e+00 3.04 -1.555702496e+00 -1.555702496e+00 3.06 -1.642146389e+00 -1.642146389e+00 3.08 -1.699151969e+00 -1.699151969e+00 3.10 -1.729438993e+00 -1.729438993e+00 3.12 -1.735747478e+00 -1.735747478e+00 3.14 -1.720813244e+00 -1.720813244e+00 3.16 -1.687341659e+00 -1.687341659e+00 3.18 -1.637980306e+00 -1.637980306e+00 3.20 -1.575291495e+00 -1.575291495e+00 3.22 -1.501725808e+00 -1.501725808e+00 3.24 -1.419597993e+00 -1.419597993e+00 3.26 -1.331066659e+00 -1.331066659e+00 3.28 -1.238119055e+00 -1.238119055e+00 3.30 -1.142561835e+00 -1.142561835e+00 3.32 -1.046017932e+00 -1.046017932e+00 3.34 -9.499285863e-01 -9.499285863e-01 3.36 -8.555583932e-01 -8.555583932e-01 3.38 -7.640006317e-01 -7.640006317e-01 3.40 -6.761807852e-01 -6.761807852e-01 3.42 -5.928585541e-01 -5.928585541e-01 3.44 -5.146316277e-01 -5.146316277e-01 3.46 -4.419452455e-01 -4.419452455e-01 3.48 -3.751084424e-01 -3.751084424e-01 3.50 -3.143136785e-01 -3.143136785e-01 3.52 -2.596550185e-01 -2.596550185e-01 3.54 -2.111405681e-01 -2.111405681e-01 3.56 -1.686963349e-01 -1.686963349e-01 3.58 -1.321617672e-01 -1.321617672e-01 3.60 -1.012817188e-01 -1.012817188e-01 3.62 -7.570314169e-02 -7.570314169e-02 3.64 -5.498386105e-02 -5.498386105e-02 3.66 -3.861445555e-02 -3.861445555e-02 3.68 -2.604731157e-02 -2.604731157e-02 3.70 -1.672463029e-02 -1.672463029e-02 3.72 -1.009893301e-02 -1.009893301e-02 3.74 -5.643644653e-03 -5.643644653e-03 3.76 -2.857820902e-03 -2.857820902e-03 3.78 -1.274736877e-03 -1.274736877e-03 3.80 -4.815757911e-04 -4.815757911e-04 3.82 -1.455561194e-04 -1.455561194e-04 3.84 -3.228709637e-05 -3.228709637e-05 3.86 -4.580933050e-06 -4.580933050e-06 3.88 -3.292778715e-07 -3.292778715e-07 3.90 -7.804639476e-09 -7.804639476e-09 3.92 -2.511210752e-11 -2.511210752e-11 3.94 -1.241810042e-15 -1.241810042e-15 3.96 -7.348174536e-25 -7.348174536e-25 3.98 -1.062858113e-58 -1.062858113e-58 4.00 0.000000000e+00 0.000000000e+00 4.02 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00