# 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 = Hg3S # 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 nan nan nan 0.80 1.880902100e+04 nan nan 0.82 1.625160917e+04 nan nan 0.84 1.409646381e+04 nan nan 0.86 1.226900380e+04 2.059458575e+04 nan 0.88 1.071173646e+04 1.796080776e+04 2.129502904e+04 0.90 9.377445439e+03 1.570535273e+04 1.865712068e+04 0.92 8.229127979e+03 1.376605507e+04 1.639232207e+04 0.94 7.238294211e+03 1.209862799e+04 1.443947975e+04 0.96 6.379730374e+03 1.066973393e+04 1.274590808e+04 0.98 5.632880267e+03 9.445320888e+03 1.126672595e+04 1.00 4.982248813e+03 8.389156806e+03 9.971383062e+03 1.02 4.413722231e+03 7.467820443e+03 8.838276546e+03 1.04 3.914237212e+03 6.656244445e+03 7.846677677e+03 1.06 3.473894700e+03 5.938232180e+03 6.977569855e+03 1.08 3.086073872e+03 5.301953773e+03 6.215758684e+03 1.10 2.745330419e+03 4.737523069e+03 5.548744384e+03 1.12 2.446369487e+03 4.236571598e+03 4.964675737e+03 1.14 2.184189483e+03 3.791628154e+03 4.452141659e+03 1.16 1.954271570e+03 3.395831233e+03 4.000799164e+03 1.18 1.752705862e+03 3.043515774e+03 3.602069015e+03 1.20 1.576140259e+03 2.730649240e+03 3.249384742e+03 1.22 1.421520377e+03 2.454095516e+03 2.937479885e+03 1.24 1.285905941e+03 2.210795134e+03 2.661588567e+03 1.26 1.166441238e+03 1.997571570e+03 2.417243231e+03 1.28 1.060384445e+03 1.811141045e+03 2.200165105e+03 1.30 9.652933896e+02 1.648069940e+03 2.006181475e+03 1.32 8.793121512e+02 1.504746836e+03 1.831475515e+03 1.34 8.012207246e+02 1.377563987e+03 1.673089826e+03 1.36 7.301780480e+02 1.263276913e+03 1.529084229e+03 1.38 6.655450548e+02 1.159335496e+03 1.398077380e+03 1.40 6.068398025e+02 1.063981720e+03 1.278862158e+03 1.42 5.536650776e+02 9.760846963e+02 1.170376025e+03 1.44 5.056081803e+02 8.948684299e+02 1.071720413e+03 1.46 4.621894681e+02 8.197178535e+02 9.821168394e+02 1.48 4.228691573e+02 7.501469178e+02 9.008029352e+02 1.50 3.870859819e+02 6.858025938e+02 8.269517373e+02 1.52 3.543207309e+02 6.264331262e+02 7.596774228e+02 1.54 3.241641634e+02 5.718385465e+02 6.981006683e+02 1.56 2.963426383e+02 5.218271952e+02 6.414406645e+02 1.58 2.706747079e+02 4.761922688e+02 5.890965600e+02 1.60 2.470137508e+02 4.347086294e+02 5.406625484e+02 1.62 2.252307417e+02 3.971365755e+02 4.958593522e+02 1.64 2.052136397e+02 3.632257818e+02 4.544556652e+02 1.66 1.868641955e+02 3.327170672e+02 4.162415273e+02 1.68 1.700940759e+02 3.053414013e+02 3.810310398e+02 1.70 1.548228804e+02 2.808185730e+02 3.486664957e+02 1.72 1.409753763e+02 2.588585992e+02 3.190132713e+02 1.74 1.284762344e+02 2.391661028e+02 2.919458341e+02 1.76 1.172449968e+02 2.214479085e+02 2.673339036e+02 1.78 1.071938833e+02 2.054230084e+02 2.450366619e+02 1.80 9.822770277e+01 1.908315832e+02 2.249030437e+02 1.82 9.024456598e+01 1.774455372e+02 2.067739247e+02 1.84 8.313728098e+01 1.650822062e+02 1.904850943e+02 1.86 7.679563839e+01 1.536093331e+02 1.758707058e+02 1.88 7.110974797e+01 1.429321578e+02 1.627665467e+02 1.90 6.597440332e+01 1.329744188e+02 1.510123287e+02 1.92 6.129412406e+01 1.236699131e+02 1.404524317e+02 1.94 5.698802629e+01 1.149623033e+02 1.309357817e+02 1.96 5.299300870e+01 1.068059750e+02 1.223168355e+02 1.98 4.926336810e+01 9.916628267e+01 1.144590796e+02 2.00 4.576671245e+01 9.201813394e+01 1.072402767e+02 2.02 4.247958343e+01 8.534250305e+01 1.005581809e+02 2.04 3.938521299e+01 7.912237286e+01 9.433459327e+01 2.06 3.647159137e+01 7.334014462e+01 8.851340197e+01 2.08 3.372896500e+01 6.797680112e+01 8.305197161e+01 2.10 3.114795829e+01 6.301175233e+01 7.791289434e+01 2.12 2.871895227e+01 5.842278240e+01 7.306167491e+01 2.14 2.643215629e+01 5.418607162e+01 6.846785382e+01 2.16 2.427784464e+01 5.027631466e+01 6.410640400e+01 2.18 2.224667838e+01 4.666696080e+01 5.995853466e+01 2.20 2.033009813e+01 4.333061221e+01 5.601147799e+01 2.22 1.852073111e+01 4.023958762e+01 5.225713516e+01 2.24 1.681270173e+01 3.736666600e+01 4.869006857e+01 2.26 1.520170568e+01 3.468595467e+01 4.530577139e+01 2.28 1.368474618e+01 3.217381572e+01 4.209983049e+01 2.30 1.225959803e+01 2.980968867e+01 3.906772111e+01 2.32 1.092427508e+01 2.757663531e+01 3.620476408e+01 2.34 9.676770737e+00 2.546146542e+01 3.350608519e+01 2.36 8.515029529e+00 2.345443371e+01 3.096657308e+01 2.38 7.436952957e+00 2.154867984e+01 2.858084634e+01 2.40 6.440387143e+00 1.973962317e+01 2.634322843e+01 2.42 5.523107840e+00 1.802434079e+01 2.424773158e+01 2.44 4.682806011e+00 1.640085533e+01 2.228804939e+01 2.46 3.917075017e+00 1.486749088e+01 2.045756873e+01 2.48 3.223398924e+00 1.342255535e+01 1.874939766e+01 2.50 2.599142507e+00 1.206429744e+01 1.715641508e+01 2.52 2.041542929e+00 1.079091437e+01 1.567134460e+01 2.54 1.547703542e+00 9.600540604e+00 1.428685415e+01 2.56 1.114590027e+00 8.491232703e+00 1.299568111e+01 2.58 7.390291349e-01 7.460954605e+00 1.179077899e+01 2.60 4.177104136e-01 6.507564203e+00 1.066547746e+01 2.62 1.471911973e-01 5.628801116e+00 9.613641373e+00 2.64 -7.609480684e-02 4.822276102e+00 8.629808091e+00 2.66 -2.558250709e-01 4.085462454e+00 7.709282776e+00 2.68 -3.957716444e-01 3.415689886e+00 6.848166402e+00 2.70 -4.997802365e-01 2.810140880e+00 6.043313654e+00 2.72 -5.717448622e-01 2.265851305e+00 5.292227420e+00 2.74 -6.155780580e-01 1.779714308e+00 4.592924033e+00 2.76 -6.351768114e-01 1.348489108e+00 3.943797160e+00 2.78 -6.343845175e-01 9.688153122e-01 3.343490281e+00 2.80 -6.169494658e-01 6.372329493e-01 2.790764393e+00 2.82 -5.864805803e-01 3.502095196e-01 2.284375093e+00 2.84 -5.464013523e-01 1.041733023e-01 1.822997137e+00 2.86 -4.999031367e-01 -1.044455872e-01 1.405209994e+00 2.88 -4.498991883e-01 -2.791678617e-01 1.029511540e+00 2.90 -3.989810032e-01 -4.234122691e-01 6.943251595e-01 2.92 -3.493786860e-01 -5.404398112e-01 3.979987262e-01 2.94 -3.029271929e-01 -6.332989373e-01 1.388027572e-01 2.96 -2.610404334e-01 -7.047775576e-01 -8.507035805e-02 2.98 -2.246953762e-01 -7.573695918e-01 -2.755058098e-01 3.00 -1.944285611e-01 -7.932648702e-01 -4.344643427e-01 3.02 -1.703477691e-01 -8.143701132e-01 -5.639785911e-01 3.04 -1.521619993e-01 -8.223635873e-01 -6.661476163e-01 3.06 -1.392330703e-01 -8.187754818e-01 -7.431294913e-01 3.08 -1.306515749e-01 -8.050717637e-01 -7.971318242e-01 3.10 -1.253377068e-01 -7.827094756e-01 -8.304000424e-01 3.12 -1.221626788e-01 -7.531402655e-01 -8.452034610e-01 3.14 -1.200786396e-01 -7.177713782e-01 -8.438190391e-01 3.16 -1.182354594e-01 -6.779222630e-01 -8.285128762e-01 3.18 -1.160558743e-01 -6.348027990e-01 -8.015196049e-01 3.20 -1.132440399e-01 -5.895080166e-01 -7.650198236e-01 3.22 -1.097241972e-01 -5.430192492e-01 -7.211159306e-01 3.24 -1.055423759e-01 -4.962089691e-01 -6.718067806e-01 3.26 -1.007857119e-01 -4.498482797e-01 -6.189617169e-01 3.28 -9.554714646e-02 -4.046153542e-01 -5.642947120e-01 3.30 -8.991828756e-02 -3.611023330e-01 -5.093394664e-01 3.32 -8.398867575e-02 -3.198178525e-01 -4.554265192e-01 3.34 -7.784544999e-02 -2.811830531e-01 -4.036635815e-01 3.36 -7.157296322e-02 -2.455210374e-01 -3.549205562e-01 3.38 -6.525234000e-02 -2.130430215e-01 -3.098209290e-01 3.40 -5.896097580e-02 -1.838371767e-01 -2.687414824e-01 3.42 -5.277197868e-02 -1.578661011e-01 -2.318224897e-01 3.44 -4.675355617e-02 -1.349757938e-01 -1.989905618e-01 3.46 -4.096835249e-02 -1.149160452e-01 -1.699958441e-01 3.48 -3.547274483e-02 -9.737125746e-02 -1.444638761e-01 3.50 -3.031611184e-02 -8.199978633e-02 -1.219596223e-01 3.52 -2.554009302e-02 -6.847722614e-02 -1.020567195e-01 3.54 -2.117786481e-02 -5.653542222e-02 -8.439957409e-02 3.56 -1.725346787e-02 -4.598643770e-02 -6.874216823e-02 3.58 -1.378122975e-02 -3.672237844e-02 -5.495000072e-02 3.60 -1.076533849e-02 -2.869060685e-02 -4.296457456e-02 3.62 -8.199633637e-03 -2.185699058e-02 -3.274957220e-02 3.64 -6.067691296e-03 -1.617641449e-02 -2.424772716e-02 3.66 -4.343285281e-03 -1.158031274e-02 -1.736312105e-02 3.68 -2.991304578e-03 -7.976105068e-03 -1.196124064e-02 3.70 -1.969191538e-03 -5.250925268e-03 -7.875347709e-03 3.72 -1.228929947e-03 -3.277067333e-03 -4.915274325e-03 3.74 -7.195506254e-04 -1.918780306e-03 -2.878082341e-03 3.76 -3.900312580e-04 -1.040078562e-03 -1.560098071e-03 3.78 -1.923510938e-04 -5.129353923e-04 -7.693995493e-04 3.80 -8.433892396e-05 -2.249036813e-04 -3.373550438e-04 3.82 -3.186456757e-05 -8.497216923e-05 -1.274582086e-04 3.84 -9.931732119e-06 -2.648461833e-05 -3.972692480e-05 3.86 -2.399225797e-06 -6.397935437e-06 -9.596903068e-06 3.88 -4.094116414e-07 -1.091764377e-06 -1.637646564e-06 3.90 -4.272820115e-08 -1.139418697e-07 -1.709128046e-07 3.92 -2.152663574e-09 -5.740436197e-09 -8.610654295e-09 3.94 -3.448216569e-11 -9.195244185e-11 -1.379286628e-10 3.96 -7.793539088e-14 -2.078277090e-13 -3.117415635e-13 3.98 -4.033124535e-18 -1.075499876e-17 -1.613249814e-17 4.00 -2.972405702e-26 -7.926415206e-26 -1.188962281e-25 4.02 -1.302264461e-47 -3.472705230e-47 -5.209057845e-47 4.04 -1.605867775e-254 -4.282314067e-254 -6.423471102e-254 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 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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