# 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 = CdHg3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 1.485854407e+04 nan nan 0.80 1.279783811e+04 nan nan 0.82 1.106037656e+04 nan nan 0.84 9.588710574e+03 nan nan 0.86 8.337794589e+03 1.395753357e+04 nan 0.88 7.271758346e+03 1.219302740e+04 1.441891768e+04 0.90 6.360857774e+03 1.067534541e+04 1.262095529e+04 0.92 5.579645802e+03 9.365630176e+03 1.107161497e+04 0.94 4.906988572e+03 8.233867293e+03 9.735596185e+03 0.96 4.326083928e+03 7.256886055e+03 8.583688873e+03 0.98 3.823228019e+03 6.413869202e+03 7.590343707e+03 1.00 3.386978062e+03 5.685098641e+03 6.732714722e+03 1.02 3.007359397e+03 5.053429927e+03 5.990254710e+03 1.04 2.675691977e+03 4.504588167e+03 5.343801987e+03 1.06 2.384976994e+03 4.025994421e+03 4.776605845e+03 1.08 2.129692122e+03 3.605984900e+03 4.276084251e+03 1.10 1.905134765e+03 3.234194141e+03 3.833369583e+03 1.12 1.707142042e+03 2.902734413e+03 3.441470786e+03 1.14 1.532189051e+03 2.606553078e+03 3.094191062e+03 1.16 1.377407240e+03 2.342371815e+03 2.785918018e+03 1.18 1.240404643e+03 2.107480241e+03 2.511757672e+03 1.20 1.118986706e+03 1.899194644e+03 2.267517337e+03 1.22 1.011096566e+03 1.714679658e+03 2.049598359e+03 1.24 9.149522213e+02 1.551011389e+03 1.854874550e+03 1.26 8.291067052e+02 1.405406694e+03 1.680608594e+03 1.28 7.523598092e+02 1.275457747e+03 1.524539077e+03 1.30 6.836349716e+02 1.159218968e+03 1.384888385e+03 1.32 6.219108217e+02 1.055115853e+03 1.260138403e+03 1.34 5.662352100e+02 9.618390511e+02 1.148796924e+03 1.36 5.157767596e+02 8.783005349e+02 1.049329142e+03 1.38 4.698481585e+02 8.035408047e+02 9.601774663e+02 1.40 4.279021490e+02 7.365981347e+02 8.798192608e+02 1.42 3.895250757e+02 6.764612480e+02 8.068800377e+02 1.44 3.544232460e+02 6.221089096e+02 7.402626368e+02 1.46 3.223904308e+02 5.725852873e+02 6.792049904e+02 1.48 2.932545472e+02 5.270818961e+02 6.232119355e+02 1.50 2.668375413e+02 4.849920098e+02 5.719160286e+02 1.52 2.429461289e+02 4.459090540e+02 5.249836124e+02 1.54 2.213734298e+02 4.095755741e+02 4.820958691e+02 1.56 2.019032353e+02 3.758173959e+02 4.429518283e+02 1.58 1.843166090e+02 3.444931496e+02 4.072623079e+02 1.60 1.684003991e+02 3.154721826e+02 3.747362801e+02 1.62 1.539562666e+02 2.886339916e+02 3.450735870e+02 1.64 1.408082948e+02 2.638720770e+02 3.179712820e+02 1.66 1.288083146e+02 2.410937913e+02 2.931386745e+02 1.68 1.178395187e+02 2.202145903e+02 2.703152562e+02 1.70 1.078162761e+02 2.011498616e+02 2.492857458e+02 1.72 9.867561554e+01 1.838095820e+02 2.298849272e+02 1.74 9.036375521e+01 1.680968188e+02 2.119880406e+02 1.76 8.282724690e+01 1.539077560e+02 1.954919035e+02 1.78 7.601068500e+01 1.411321655e+02 1.802989066e+02 1.80 6.985701753e+01 1.296542925e+02 1.663111110e+02 1.82 6.430842318e+01 1.193542598e+02 1.534316099e+02 1.84 5.930745258e+01 1.101100920e+02 1.415681346e+02 1.86 5.479831457e+01 1.018003984e+02 1.306370380e+02 1.88 5.072805374e+01 9.430760693e+01 1.205665969e+02 1.90 4.704725328e+01 8.752141358e+01 1.112982452e+02 1.92 4.370999318e+01 8.134194159e+01 1.027846228e+02 1.94 4.067327339e+01 7.568220790e+01 9.498481478e+01 1.96 3.789673088e+01 7.046986482e+01 8.785922075e+01 1.98 3.534335230e+01 6.564824260e+01 8.136660081e+01 2.00 3.298081426e+01 6.117610022e+01 7.546332012e+01 2.02 3.078246847e+01 5.702513079e+01 7.010339715e+01 2.04 2.872728760e+01 5.317536594e+01 6.523875916e+01 2.06 2.679867316e+01 4.961036038e+01 6.081970792e+01 2.08 2.498282268e+01 4.631407014e+01 5.679567568e+01 2.10 2.326777437e+01 4.326971840e+01 5.311634727e+01 2.12 2.164346334e+01 4.045964015e+01 4.973318725e+01 2.14 2.010203887e+01 3.786533397e+01 4.660131745e+01 2.16 1.863778930e+01 3.546759591e+01 4.368152801e+01 2.18 1.724662887e+01 3.324675747e+01 4.094200070e+01 2.20 1.592547222e+01 3.118305024e+01 3.835918081e+01 2.22 1.467182758e+01 2.925711091e+01 3.591733077e+01 2.24 1.348358011e+01 2.745061812e+01 3.360677126e+01 2.26 1.235881890e+01 2.574701527e+01 3.142147313e+01 2.28 1.129572370e+01 2.413221671e+01 2.935696038e+01 2.30 1.029253050e+01 2.259513743e+01 2.740911280e+01 2.32 9.347526737e+00 2.112785607e+01 2.557377478e+01 2.34 8.459043098e+00 1.972527711e+01 2.384669079e+01 2.36 7.625442977e+00 1.838433880e+01 2.222348195e+01 2.38 6.845112349e+00 1.710306379e+01 2.069962539e+01 2.40 6.116450271e+00 1.587985461e+01 1.927043963e+01 2.42 5.437860050e+00 1.471320628e+01 1.793107799e+01 2.44 4.807741102e+00 1.360166868e+01 1.667653193e+01 2.46 4.224481520e+00 1.254385170e+01 1.550164681e+01 2.48 3.686451411e+00 1.153842008e+01 1.440115269e+01 2.50 3.191997060e+00 1.058408516e+01 1.336971256e+01 2.52 2.739435985e+00 9.679596641e+00 1.240199027e+01 2.54 2.327052952e+00 8.823734803e+00 1.149273872e+01 2.56 1.953097053e+00 8.015303041e+00 1.063690725e+01 2.58 1.615779919e+00 7.253120723e+00 9.829763321e+00 2.60 1.313275170e+00 6.536016391e+00 9.067018975e+00 2.62 1.043719206e+00 5.862821308e+00 8.344946729e+00 2.64 8.052134224e-01 5.232363351e+00 7.660464095e+00 2.66 5.958279470e-01 4.643461310e+00 7.011163416e+00 2.68 4.136069779e-01 4.094919541e+00 6.395268532e+00 2.70 2.565757804e-01 3.585523084e+00 5.811515330e+00 2.72 1.227493886e-01 3.114033287e+00 5.258980086e+00 2.74 1.014301906e-02 2.679183919e+00 4.736905686e+00 2.76 -8.321583053e-02 2.279677913e+00 4.244580089e+00 2.78 -1.592736743e-01 1.914184755e+00 3.781287724e+00 2.80 -2.199358575e-01 1.581338598e+00 3.346307551e+00 2.82 -2.670501103e-01 1.279737242e+00 2.938919421e+00 2.84 -3.023891271e-01 1.007941980e+00 2.558404728e+00 2.86 -3.276325744e-01 7.644784742e-01 2.204044015e+00 2.88 -3.443490511e-01 5.478387346e-01 1.875114226e+00 2.90 -3.539786872e-01 3.564842993e-01 1.570886117e+00 2.92 -3.578172519e-01 1.888507150e-01 1.290621833e+00 2.94 -3.570028594e-01 4.335339965e-02 1.033572699e+00 2.96 -3.525065976e-01 -8.160504364e-02 7.989772047e-01 2.98 -3.451286227e-01 -1.876260190e-01 5.860592210e-01 3.00 -3.355013851e-01 -2.763046328e-01 3.940264594e-01 3.02 -3.241015579e-01 -3.492179407e-01 2.220691930e-01 3.04 -3.112717245e-01 -4.079118686e-01 6.935926669e-02 3.06 -2.972517267e-01 -4.538870246e-01 -6.495058763e-02 3.08 -2.822175948e-01 -4.885837393e-01 -1.817270969e-01 3.10 -2.663232774e-01 -5.133668248e-01 -2.818564338e-01 3.12 -2.497376155e-01 -5.295107153e-01 -3.662438150e-01 3.14 -2.326676983e-01 -5.381858529e-01 -4.358126864e-01 3.16 -2.153620014e-01 -5.404473805e-01 -4.915034687e-01 3.18 -1.980937102e-01 -5.372273741e-01 -5.342718367e-01 3.20 -1.811337398e-01 -5.293319257e-01 -5.650865166e-01 3.22 -1.647269028e-01 -5.174443086e-01 -5.849265788e-01 3.24 -1.490783950e-01 -5.021350932e-01 -5.947782155e-01 3.26 -1.343481391e-01 -4.838793562e-01 -5.956309968e-01 3.28 -1.206483119e-01 -4.630799630e-01 -5.884736085e-01 3.30 -1.080424463e-01 -4.400944178e-01 -5.742890803e-01 3.32 -9.654626188e-02 -4.152613098e-01 -5.540495285e-01 3.34 -8.613067400e-02 -3.889216176e-01 -5.287104505e-01 3.36 -7.672743261e-02 -3.614308596e-01 -4.992046168e-01 3.38 -6.823772501e-02 -3.331606284e-01 -4.664356285e-01 3.40 -6.054377189e-02 -3.044914764e-01 -4.312712193e-01 3.42 -5.352286906e-02 -2.758014186e-01 -3.945364019e-01 3.44 -4.706245371e-02 -2.474542972e-01 -3.570065722e-01 3.46 -4.107373644e-02 -2.197907331e-01 -3.194007031e-01 3.48 -3.550067195e-02 -1.931222453e-01 -2.823747739e-01 3.50 -3.032131269e-02 -1.677272453e-01 -2.465155966e-01 3.52 -2.554067227e-02 -1.438476100e-01 -2.123352102e-01 3.54 -2.117789405e-02 -1.216854976e-01 -1.802660297e-01 3.56 -1.725346827e-02 -1.014004796e-01 -1.506569427e-01 3.58 -1.378122975e-02 -8.310712952e-02 -1.237705614e-01 3.60 -1.076533849e-02 -6.687323862e-02 -9.978184887e-02 3.62 -8.199633637e-03 -5.271885646e-02 -7.877835604e-02 3.64 -6.067691296e-03 -4.061638412e-02 -6.076232195e-02 3.66 -4.343285281e-03 -3.049197336e-02 -4.565490636e-02 3.68 -2.991304578e-03 -2.222849456e-02 -3.330282515e-02 3.70 -1.969191538e-03 -1.567031809e-02 -2.348763073e-02 3.72 -1.228929947e-03 -1.063008640e-02 -1.593779055e-02 3.74 -7.195506254e-04 -6.897512757e-03 -1.034353156e-02 3.76 -3.900312580e-04 -4.250006681e-03 -6.374099818e-03 3.78 -1.923510938e-04 -2.464585787e-03 -3.696614865e-03 3.80 -8.433892396e-05 -1.330118441e-03 -1.995112898e-03 3.82 -3.186456757e-05 -6.585374040e-04 -9.877931427e-04 3.84 -9.931732119e-06 -2.934339417e-04 -4.401489023e-04 3.86 -2.399225797e-06 -1.145957234e-04 -1.718933600e-04 3.88 -4.094116414e-07 -3.774624196e-05 -5.661934644e-05 3.90 -4.272820115e-08 -9.897454082e-06 -1.484618044e-05 3.92 -2.152663574e-09 -1.889351173e-06 -2.834026746e-06 3.94 -3.448216569e-11 -2.279658430e-07 -3.419487645e-07 3.96 -7.793539088e-14 -1.378496890e-08 -2.067745335e-08 3.98 -4.033124535e-18 -2.774037332e-10 -4.161055999e-10 4.00 -2.972405702e-26 -8.302804657e-13 -1.245420698e-12 4.02 -1.302264461e-47 -5.850984575e-17 -8.776476862e-17 4.04 -1.605867775e-254 -4.601369588e-25 -6.902054383e-25 4.06 0.000000000e+00 -6.938679453e-48 -1.040801918e-47 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 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