# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1989--Wang-Z-Q-Stroud-D-Markworth-A-J--Cd-Te # implementation = 1989--Wang-Z-Q--Cd-Te--LAMMPS--ipr1 # composition = CdTe # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan 2.421307190e+04 2.421307190e+04 nan nan 0.74 nan nan nan nan 2.054276705e+04 2.054276705e+04 nan nan 0.76 nan nan nan nan 1.749122421e+04 1.749122421e+04 nan nan 0.78 nan nan nan nan 1.494747781e+04 1.494747781e+04 nan nan 0.80 nan nan nan nan 1.281867247e+04 1.281867247e+04 nan nan 0.82 nan nan nan nan 1.102694214e+04 1.102694214e+04 nan nan 0.84 2.262609996e+04 2.262609996e+04 nan nan 9.510588026e+03 9.510588026e+03 nan nan 0.86 1.959616649e+04 1.959616649e+04 nan nan 8.222050247e+03 8.222050247e+03 nan nan 0.88 1.701928186e+04 1.701928186e+04 nan nan 7.126118905e+03 7.126118905e+03 nan nan 0.90 1.483442806e+04 1.483442806e+04 nan nan 6.198698587e+03 6.198698587e+03 nan nan 0.92 1.297878456e+04 1.297878456e+04 2.199859697e+04 2.199859697e+04 5.418277993e+03 5.418277993e+03 nan nan 0.94 1.139453318e+04 1.139453318e+04 1.931979771e+04 1.931979771e+04 4.761054028e+03 4.761054028e+03 2.144158936e+04 2.144158936e+04 0.96 1.003535784e+04 1.003535784e+04 1.702533854e+04 1.702533854e+04 4.201480492e+03 4.201480492e+03 1.888548068e+04 1.888548068e+04 0.98 8.863025800e+03 8.863025800e+03 1.504159717e+04 1.504159717e+04 3.716730405e+03 3.716730405e+03 1.667442333e+04 1.667442333e+04 1.00 7.844142283e+03 7.844142283e+03 1.331380135e+04 1.331380135e+04 3.291086622e+03 3.291086622e+03 1.475182113e+04 1.475182113e+04 1.02 6.951532270e+03 6.951532270e+03 1.180093644e+04 1.180093644e+04 2.915192078e+03 2.915192078e+03 1.307268179e+04 1.307268179e+04 1.04 6.166135744e+03 6.166135744e+03 1.047170315e+04 1.047170315e+04 2.582722030e+03 2.582722030e+03 1.160344877e+04 1.160344877e+04 1.06 5.476128813e+03 5.476128813e+03 9.304826374e+03 9.304826374e+03 2.289099468e+03 2.289099468e+03 1.031772848e+04 1.031772848e+04 1.08 4.872741278e+03 4.872741278e+03 8.283961236e+03 8.283961236e+03 2.030877364e+03 2.030877364e+03 9.193682594e+03 9.193682594e+03 1.10 4.346240538e+03 4.346240538e+03 7.392172161e+03 7.392172161e+03 1.804624205e+03 1.804624205e+03 8.212589883e+03 8.212589883e+03 1.12 3.885397301e+03 3.885397301e+03 6.612446447e+03 6.612446447e+03 1.606545872e+03 1.606545872e+03 7.355655589e+03 7.355655589e+03 1.14 3.479180216e+03 3.479180216e+03 5.930057438e+03 5.930057438e+03 1.432765573e+03 1.432765573e+03 6.603872003e+03 6.603872003e+03 1.16 3.119028545e+03 3.119028545e+03 5.332750724e+03 5.332750724e+03 1.279809106e+03 1.279809106e+03 5.940767641e+03 5.940767641e+03 1.18 2.799256459e+03 2.799256459e+03 4.809002018e+03 4.809002018e+03 1.144834939e+03 1.144834939e+03 5.353284526e+03 5.353284526e+03 1.20 2.515740823e+03 2.515740823e+03 4.347345271e+03 4.347345271e+03 1.025597426e+03 1.025597426e+03 4.830825760e+03 4.830825760e+03 1.22 2.265086401e+03 2.265086401e+03 3.936464509e+03 3.936464509e+03 9.200565109e+02 9.200565109e+02 4.364825638e+03 4.364825638e+03 1.24 2.043985198e+03 2.043985198e+03 3.566458933e+03 3.566458933e+03 8.262266310e+02 8.262266310e+02 3.948254737e+03 3.948254737e+03 1.26 1.849002499e+03 1.849002499e+03 3.230692187e+03 3.230692187e+03 7.424639170e+02 7.424639170e+02 3.575041068e+03 3.575041068e+03 1.28 1.676730684e+03 1.676730684e+03 2.925763619e+03 2.925763619e+03 6.676297392e+02 6.676297392e+02 3.240055792e+03 3.240055792e+03 1.30 1.524039890e+03 1.524039890e+03 2.649705116e+03 2.649705116e+03 6.009077728e+02 6.009077728e+02 2.939095635e+03 2.939095635e+03 1.32 1.388209076e+03 1.388209076e+03 2.400791146e+03 2.400791146e+03 5.416305219e+02 5.416305219e+02 2.668589266e+03 2.668589266e+03 1.34 1.266774403e+03 1.266774403e+03 2.177274365e+03 2.177274365e+03 4.892235467e+02 4.892235467e+02 2.425272856e+03 2.425272856e+03 1.36 1.157513927e+03 1.157513927e+03 1.977154444e+03 1.977154444e+03 4.430904240e+02 4.430904240e+02 2.206078778e+03 2.206078778e+03 1.38 1.058545917e+03 1.058545917e+03 1.798084270e+03 1.798084270e+03 4.025433931e+02 4.025433931e+02 2.008291993e+03 2.008291993e+03 1.40 9.682521202e+02 9.682521202e+02 1.637558653e+03 1.637558653e+03 3.668362989e+02 3.668362989e+02 1.829773753e+03 1.829773753e+03 1.42 8.852731016e+02 8.852731016e+02 1.493248193e+03 1.493248193e+03 3.352395674e+02 3.352395674e+02 1.668875389e+03 1.668875389e+03 1.44 8.086530271e+02 8.086530271e+02 1.363279523e+03 1.363279523e+03 3.071060799e+02 3.071060799e+02 1.524156927e+03 1.524156927e+03 1.46 7.378152627e+02 7.378152627e+02 1.246214385e+03 1.246214385e+03 2.818752437e+02 2.818752437e+02 1.394268133e+03 1.394268133e+03 1.48 6.723526592e+02 6.723526592e+02 1.140795545e+03 1.140795545e+03 2.590391838e+02 2.590391838e+02 1.277899317e+03 1.277899317e+03 1.50 6.119251951e+02 6.119251951e+02 1.045863157e+03 1.045863157e+03 2.381658177e+02 2.381658177e+02 1.173704425e+03 1.173704425e+03 1.52 5.562875974e+02 5.562875974e+02 9.604477774e+02 9.604477774e+02 2.189604809e+02 2.189604809e+02 1.080230794e+03 1.080230794e+03 1.54 5.052912459e+02 5.052912459e+02 8.837738646e+02 8.837738646e+02 2.012725505e+02 2.012725505e+02 9.959465644e+02 9.959465644e+02 1.56 4.588224625e+02 4.588224625e+02 8.151056717e+02 8.151056717e+02 1.850230209e+02 1.850230209e+02 9.193835530e+02 9.193835530e+02 1.58 4.167407836e+02 4.167407836e+02 7.536017910e+02 7.536017910e+02 1.701330370e+02 1.701330370e+02 8.493050292e+02 8.493050292e+02 1.60 3.788584773e+02 3.788584773e+02 6.982966990e+02 6.982966990e+02 1.565039254e+02 1.565039254e+02 7.847926319e+02 7.847926319e+02 1.62 3.449369095e+02 3.449369095e+02 6.481577706e+02 6.481577706e+02 1.440179778e+02 1.440179778e+02 7.252083713e+02 7.252083713e+02 1.64 3.146867224e+02 3.146867224e+02 6.021839518e+02 6.021839518e+02 1.325443755e+02 1.325443755e+02 6.701056293e+02 6.701056293e+02 1.66 2.877728482e+02 2.877728482e+02 5.595235017e+02 5.595235017e+02 1.219502562e+02 1.219502562e+02 6.191586187e+02 6.191586187e+02 1.68 2.638271223e+02 2.638271223e+02 5.195591849e+02 5.195591849e+02 1.121160272e+02 1.121160272e+02 5.721000735e+02 5.721000735e+02 1.70 2.424710596e+02 2.424710596e+02 4.819134440e+02 4.819134440e+02 1.029497802e+02 1.029497802e+02 5.286736190e+02 5.286736190e+02 1.72 2.233484274e+02 2.233484274e+02 4.463905123e+02 4.463905123e+02 9.439146440e+01 9.439146440e+01 4.886278722e+02 4.886278722e+02 1.74 2.061595704e+02 2.061595704e+02 4.128988851e+02 4.128988851e+02 8.640154520e+01 8.640154520e+01 4.517239936e+02 4.517239936e+02 1.76 1.906790004e+02 1.906790004e+02 3.813770663e+02 3.813770663e+02 7.894463804e+01 7.894463804e+01 4.177291719e+02 4.177291719e+02 1.78 1.767382295e+02 1.767382295e+02 3.517589836e+02 3.517589836e+02 7.198304912e+01 7.198304912e+01 3.864021217e+02 3.864021217e+02 1.80 1.641842055e+02 1.641842055e+02 3.239731288e+02 3.239731288e+02 6.547853672e+01 6.547853672e+01 3.574924544e+02 3.574924544e+02 1.82 1.528516283e+02 1.528516283e+02 2.979498177e+02 2.979498177e+02 5.939614511e+01 5.939614511e+01 3.307580592e+02 3.307580592e+02 1.84 1.425619726e+02 1.425619726e+02 2.736292473e+02 2.736292473e+02 5.370816015e+01 5.370816015e+01 3.059873113e+02 3.059873113e+02 1.86 1.331347222e+02 1.331347222e+02 2.509665078e+02 2.509665078e+02 4.839635363e+01 4.839635363e+01 2.830129151e+02 2.830129151e+02 1.88 1.244040987e+02 1.244040987e+02 2.299294359e+02 2.299294359e+02 4.345066307e+01 4.345066307e+01 2.617070455e+02 2.617070455e+02 1.90 1.162375478e+02 1.162375478e+02 2.104895303e+02 2.104895303e+02 3.886477119e+01 3.886477119e+01 2.419608179e+02 2.419608179e+02 1.92 1.085481370e+02 1.085481370e+02 1.926128701e+02 1.926128701e+02 3.463212268e+01 3.463212268e+01 2.236672084e+02 2.236672084e+02 1.94 1.012916740e+02 1.012916740e+02 1.762562358e+02 1.762562358e+02 3.074451252e+01 3.074451252e+01 2.067189632e+02 2.067189632e+02 1.96 9.444836506e+01 9.444836506e+01 1.613661741e+02 1.613661741e+02 2.719185379e+01 2.719185379e+01 1.910143739e+02 1.910143739e+02 1.98 8.800375146e+01 8.800375146e+01 1.478785863e+02 1.478785863e+02 2.396206460e+01 2.396206460e+01 1.764624105e+02 1.764624105e+02 2.00 8.194107436e+01 8.194107436e+01 1.357185518e+02 1.357185518e+02 2.104098899e+01 2.104098899e+01 1.629833647e+02 1.629833647e+02 2.02 7.624055706e+01 7.624055706e+01 1.248004955e+02 1.248004955e+02 1.841236903e+01 1.841236903e+01 1.505049159e+02 1.505049159e+02 2.04 7.087992849e+01 7.087992849e+01 1.150288562e+02 1.150288562e+02 1.605788553e+01 1.605788553e+01 1.389582401e+02 1.389582401e+02 2.06 6.583542095e+01 6.583542095e+01 1.062994614e+02 1.062994614e+02 1.395729024e+01 1.395729024e+01 1.282781724e+02 1.282781724e+02 2.08 6.108328306e+01 6.108328306e+01 9.850180456e+01 9.850180456e+01 1.208865915e+01 1.208865915e+01 1.184053926e+02 1.184053926e+02 2.10 5.660169046e+01 5.660169046e+01 9.152230875e+01 9.152230875e+01 1.042880311e+01 1.042880311e+01 1.092877166e+02 1.092877166e+02 2.12 5.237265619e+01 5.237265619e+01 8.524836513e+01 8.524836513e+01 8.953876046e+00 8.953876046e+00 1.008804812e+02 1.008804812e+02 2.14 4.838322435e+01 4.838322435e+01 7.957250472e+01 7.957250472e+01 7.640213375e+00 7.640213375e+00 9.314668774e+01 9.314668774e+01 2.16 4.462517408e+01 4.462517408e+01 7.439586229e+01 7.439586229e+01 6.465401932e+00 6.465401932e+00 8.605590165e+01 8.605590165e+01 2.18 4.109312380e+01 4.109312380e+01 6.963074522e+01 6.963074522e+01 5.409506435e+00 5.409506435e+00 7.958079764e+01 7.958079764e+01 2.20 3.778217305e+01 3.778217305e+01 6.520343496e+01 6.520343496e+01 4.456244947e+00 4.456244947e+00 7.369289475e+01 7.369289475e+01 2.22 3.468652569e+01 3.468652569e+01 6.105797835e+01 6.105797835e+01 3.593740853e+00 3.593740853e+00 6.836000866e+01 6.836000866e+01 2.24 3.179913495e+01 3.179913495e+01 5.715863572e+01 5.715863572e+01 2.814401269e+00 2.814401269e+00 6.354562541e+01 6.354562541e+01 2.26 2.911163725e+01 2.911163725e+01 5.348756554e+01 5.348756554e+01 2.113711625e+00 2.113711625e+00 5.920896926e+01 5.920896926e+01 2.28 2.661433542e+01 2.661433542e+01 5.003778107e+01 5.003778107e+01 1.488418844e+00 1.488418844e+00 5.530535677e+01 5.530535677e+01 2.30 2.429624535e+01 2.429624535e+01 4.680568991e+01 4.680568991e+01 9.351736116e-01 9.351736116e-01 5.178692982e+01 5.178692982e+01 2.32 2.214523187e+01 2.214523187e+01 4.378733435e+01 4.378733435e+01 4.501779092e-01 4.501779092e-01 4.860389791e+01 4.860389791e+01 2.34 2.014826194e+01 2.014826194e+01 4.097762008e+01 4.097762008e+01 2.927698790e-02 2.927698790e-02 4.570637735e+01 4.570637735e+01 2.36 1.829180070e+01 1.829180070e+01 3.837018343e+01 3.837018343e+01 -3.319902130e-01 -3.319902130e-01 4.304678062e+01 4.304678062e+01 2.38 1.656236377e+01 1.656236377e+01 3.595726566e+01 3.595726566e+01 -6.383715870e-01 -6.383715870e-01 4.058245462e+01 4.058245462e+01 2.40 1.494720954e+01 1.494720954e+01 3.372960055e+01 3.372960055e+01 -8.948769477e-01 -8.948769477e-01 3.827793398e+01 3.827793398e+01 2.42 1.343510179e+01 1.343510179e+01 3.167633432e+01 3.167633432e+01 -1.106743154e+00 -1.106743154e+00 3.610597343e+01 3.610597343e+01 2.44 1.201699825e+01 1.201699825e+01 2.978500028e+01 2.978500028e+01 -1.279385445e+00 -1.279385445e+00 3.404683814e+01 3.404683814e+01 2.46 1.068644875e+01 1.068644875e+01 2.804157870e+01 2.804157870e+01 -1.418329157e+00 -1.418329157e+00 3.208636461e+01 3.208636461e+01 2.48 9.439484299e+00 9.439484299e+00 2.643067962e+01 2.643067962e+01 -1.529113984e+00 -1.529113984e+00 3.021427135e+01 3.021427135e+01 2.50 8.273936540e+00 8.273936540e+00 2.493589023e+01 2.493589023e+01 -1.617161957e+00 -1.617161957e+00 2.842356535e+01 2.842356535e+01 2.52 7.188456820e+00 7.188456820e+00 2.354032333e+01 2.354032333e+01 -1.687602478e+00 -1.687602478e+00 2.671024305e+01 2.671024305e+01 2.54 6.181746920e+00 6.181746920e+00 2.222738036e+01 2.222738036e+01 -1.745055981e+00 -1.745055981e+00 2.507243781e+01 2.507243781e+01 2.56 5.252276029e+00 5.252276029e+00 2.098169268e+01 2.098169268e+01 -1.793395340e+00 -1.793395340e+00 2.350924393e+01 2.350924393e+01 2.58 4.398267103e+00 4.398267103e+00 1.979012203e+01 1.979012203e+01 -1.835531495e+00 -1.835531495e+00 2.201985881e+01 2.201985881e+01 2.60 3.617701848e+00 3.617701848e+00 1.864259851e+01 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