# 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 = Hg3Se # 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 nan nan nan 0.82 1.658553451e+04 nan nan 0.84 1.436846150e+04 nan nan 0.86 1.249374782e+04 nan nan 0.88 1.090228197e+04 1.834793792e+04 nan 0.90 9.543638984e+03 1.604379621e+04 nan 0.92 8.377533636e+03 1.406109784e+04 1.667171011e+04 0.94 7.371492459e+03 1.235375196e+04 1.467629548e+04 0.96 6.500659132e+03 1.088241965e+04 1.295666528e+04 0.98 5.745426054e+03 9.615011071e+03 1.147006620e+04 1.00 5.088081823e+03 8.524735496e+03 1.017783787e+04 1.02 4.513390922e+03 7.585627743e+03 9.045893448e+03 1.04 4.009730611e+03 6.771070965e+03 8.049336798e+03 1.06 3.567501810e+03 6.055970505e+03 7.170989727e+03 1.08 3.177898705e+03 5.420824430e+03 6.396714863e+03 1.10 2.833522683e+03 4.853459919e+03 5.714000726e+03 1.12 2.529138332e+03 4.346635425e+03 5.112151485e+03 1.14 2.260788617e+03 3.895130801e+03 4.582078305e+03 1.16 2.024600277e+03 3.494023585e+03 4.115239514e+03 1.18 1.816577662e+03 3.138045297e+03 3.703341300e+03 1.20 1.632914031e+03 2.821746067e+03 3.338644929e+03 1.22 1.470407345e+03 2.540059890e+03 3.014514440e+03 1.24 1.326620435e+03 2.288984513e+03 2.725891528e+03 1.26 1.199595907e+03 2.065627428e+03 2.469068913e+03 1.28 1.087456054e+03 1.867621069e+03 2.240981535e+03 1.30 9.882102043e+02 1.692713021e+03 2.038748586e+03 1.32 8.997745587e+02 1.538606820e+03 1.859361794e+03 1.34 8.201597917e+02 1.402941238e+03 1.699564335e+03 1.36 7.477561472e+02 1.283309857e+03 1.556050601e+03 1.38 6.815298554e+02 1.177244827e+03 1.425877010e+03 1.40 6.209353790e+02 1.082262861e+03 1.306868655e+03 1.42 5.656447599e+02 9.960795544e+02 1.197691303e+03 1.44 5.153827869e+02 9.168794025e+02 1.097539998e+03 1.46 4.698725290e+02 8.434308056e+02 1.005854733e+03 1.48 4.288047506e+02 7.750034782e+02 9.221609993e+02 1.50 3.918191935e+02 7.111998026e+02 8.459631028e+02 1.52 3.585030377e+02 6.517855114e+02 7.767134098e+02 1.54 3.284037460e+02 5.965931937e+02 7.138169746e+02 1.56 3.010577724e+02 5.454752848e+02 6.566405920e+02 1.58 2.760360919e+02 4.982812000e+02 6.045241671e+02 1.60 2.529953446e+02 4.548546424e+02 5.568046627e+02 1.62 2.317055066e+02 4.150372708e+02 5.128654701e+02 1.64 2.120279436e+02 3.786713458e+02 4.722009644e+02 1.66 1.938663740e+02 3.455985862e+02 4.344557685e+02 1.68 1.771397185e+02 3.156546744e+02 3.994044709e+02 1.70 1.617771016e+02 2.886627769e+02 3.668950929e+02 1.72 1.477152636e+02 2.644305608e+02 3.368096501e+02 1.74 1.348935043e+02 2.427506960e+02 3.090438427e+02 1.76 1.232488129e+02 2.234023363e+02 2.834928028e+02 1.78 1.127138087e+02 2.061528381e+02 2.600453283e+02 1.80 1.032166967e+02 1.907607452e+02 2.385843675e+02 1.82 9.468181058e+01 1.769817591e+02 2.189894473e+02 1.84 8.703041993e+01 1.645775076e+02 2.011398376e+02 1.86 8.018171692e+01 1.533243030e+02 1.849179382e+02 1.88 7.405380497e+01 1.430207662e+02 1.702119902e+02 1.90 6.856445682e+01 1.334969652e+02 1.569168954e+02 1.92 6.363156619e+01 1.246240701e+02 1.449322954e+02 1.94 5.917373910e+01 1.163158988e+02 1.341585213e+02 1.96 5.511203838e+01 1.085185092e+02 1.244928273e+02 1.98 5.137358381e+01 1.011965060e+02 1.158280690e+02 2.00 4.789633694e+01 9.432519634e+01 1.080535073e+02 2.02 4.463330824e+01 8.788623430e+01 1.010564620e+02 2.04 4.155404874e+01 8.186359801e+01 9.472447011e+01 2.06 3.864187396e+01 7.624102806e+01 8.894830297e+01 2.08 3.588780111e+01 7.100121235e+01 8.362647467e+01 2.10 3.328509048e+01 6.612564029e+01 7.867124823e+01 2.12 3.082708334e+01 6.159456148e+01 7.401413326e+01 2.14 2.850697255e+01 5.738700546e+01 6.960745865e+01 2.16 2.631783740e+01 5.348088873e+01 6.542057897e+01 2.18 2.425269262e+01 4.985323486e+01 6.143375660e+01 2.20 2.230457152e+01 4.648052552e+01 5.763406709e+01 2.22 2.046664823e+01 4.333920163e+01 5.401328983e+01 2.24 1.873239738e+01 4.040629817e+01 5.056590388e+01 2.26 1.709578138e+01 3.766017530e+01 4.728737497e+01 2.28 1.555144076e+01 3.508123460e+01 4.417332106e+01 2.30 1.409484764e+01 3.265247580e+01 4.121931674e+01 2.32 1.272236993e+01 3.035971734e+01 3.842085153e+01 2.34 1.143119981e+01 2.819137055e+01 3.577329276e+01 2.36 1.021913926e+01 2.613784170e+01 3.327185203e+01 2.38 9.084307766e+00 2.419086424e+01 3.091155543e+01 2.40 8.024895184e+00 2.234312395e+01 2.868721973e+01 2.42 7.039047683e+00 2.058826799e+01 2.659343705e+01 2.44 6.124854097e+00 1.892106519e+01 2.462457099e+01 2.46 5.280347927e+00 1.733748391e+01 2.277476493e+01 2.48 4.503499652e+00 1.583460456e+01 2.103796548e+01 2.50 3.792207152e+00 1.441036206e+01 1.940796506e+01 2.52 3.144287090e+00 1.306318656e+01 1.787846447e+01 2.54 2.557467667e+00 1.179167679e+01 1.644315682e+01 2.56 2.029382900e+00 1.059442027e+01 1.509583180e+01 2.58 1.557568507e+00 9.469952655e+00 1.383049550e+01 2.60 1.139459770e+00 8.416760629e+00 1.264149713e+01 2.62 7.723913973e-01 7.433276423e+00 1.152364782e+01 2.64 4.535997061e-01 6.517867145e+00 1.047231254e+01 2.66 1.802272653e-01 5.668824063e+00 9.483453914e+00 2.68 -5.066980414e-02 4.884352714e+00 8.553612289e+00 2.70 -2.421116742e-01 4.162563941e+00 7.679821995e+00 2.72 -3.971817697e-01 3.501466054e+00 6.859488033e+00 2.74 -5.190106614e-01 2.898958293e+00 6.090270202e+00 2.76 -6.107569801e-01 2.352826250e+00 5.370019918e+00 2.78 -6.755853961e-01 1.860738510e+00 4.696776563e+00 2.80 -7.166418698e-01 1.420246284e+00 4.068790511e+00 2.82 -7.370264926e-01 1.028785258e+00 3.484532152e+00 2.84 -7.397643826e-01 6.836805142e-01 2.942673910e+00 2.86 -7.277752635e-01 3.821550303e-01 2.442046451e+00 2.88 -7.038425320e-01 1.213418628e-01 1.981573773e+00 2.90 -6.705828064e-01 -1.016994220e-01 1.560202746e+00 2.92 -6.304171417e-01 -2.899614948e-01 1.176844758e+00 2.94 -5.855452735e-01 -4.464633843e-01 8.303456377e-01 2.96 -5.379244089e-01 -5.742195156e-01 5.194815396e-01 2.98 -4.892541612e-01 -6.762039896e-01 2.429654460e-01 3.00 -4.409691805e-01 -7.553106413e-01 -5.493646366e-04 3.02 -3.942407593e-01 -8.143100070e-01 -2.124696941e-01 3.04 -3.499880559e-01 -8.558050897e-01 -3.942632666e-01 3.06 -3.088984355e-01 -8.821887950e-01 -5.474588066e-01 3.08 -2.714546865e-01 -8.956070352e-01 -6.736451570e-01 3.10 -2.379646906e-01 -8.979326176e-01 -7.744693343e-01 3.12 -2.085871575e-01 -8.907557111e-01 -8.516334173e-01 3.14 -1.833466845e-01 -8.753962466e-01 -9.068901671e-01 3.16 -1.621345308e-01 -8.529410671e-01 -9.420372919e-01 3.18 -1.446990205e-01 -8.243031535e-01 -9.589102548e-01 3.20 -1.306386321e-01 -7.902920916e-01 -9.593735801e-01 3.22 -1.194142819e-01 -7.516772427e-01 -9.453105974e-01 3.24 -1.103897324e-01 -7.092246864e-01 -9.186116034e-01 3.26 -1.028964939e-01 -6.637023293e-01 -8.811604896e-01 3.28 -9.631183301e-02 -6.158687433e-01 -8.348198637e-01 3.30 -9.013369020e-02 -5.664674650e-01 -7.814148159e-01 3.32 -8.403112688e-02 -5.162302496e-01 -7.227154960e-01 3.34 -7.785036619e-02 -4.658782540e-01 -6.604187557e-01 3.36 -7.157320850e-02 -4.161146831e-01 -5.961291772e-01 3.38 -6.525234286e-02 -3.676099898e-01 -5.313398825e-01 3.40 -5.896097580e-02 -3.209843239e-01 -4.674135997e-01 3.42 -5.277197868e-02 -2.767918954e-01 -4.055645406e-01 3.44 -4.675355617e-02 -2.355088423e-01 -3.468416970e-01 3.46 -4.096835249e-02 -1.975235036e-01 -2.921142582e-01 3.48 -3.547274483e-02 -1.631280891e-01 -2.420599073e-01 3.50 -3.031611184e-02 -1.325118623e-01 -1.971568385e-01 3.52 -2.554009302e-02 -1.057564991e-01 -1.576804345e-01 3.54 -2.117786481e-02 -8.283449017e-02 -1.237056538e-01 3.56 -1.725346787e-02 -6.361160661e-02 -9.511628313e-02 3.58 -1.378122975e-02 -4.785452578e-02 -7.162225415e-02 3.60 -1.076533849e-02 -3.524462704e-02 -5.278607085e-02 3.62 -8.199633637e-03 -2.539854938e-02 -3.805882577e-02 3.64 -6.067691296e-03 -1.789517325e-02 -2.682501067e-02 3.66 -4.343285281e-03 -1.230710398e-02 -1.845311316e-02 3.68 -2.991304578e-03 -8.232598697e-03 -1.234594664e-02 3.70 -1.969191538e-03 -5.321845193e-03 -7.981723255e-03 3.72 -1.228929947e-03 -3.291015599e-03 -4.936196382e-03 3.74 -7.195506254e-04 -1.920450646e-03 -2.880587837e-03 3.76 -3.900312580e-04 -1.040171798e-03 -1.560237925e-03 3.78 -1.923510938e-04 -5.129368620e-04 -7.694017539e-04 3.80 -8.433892396e-05 -2.249036836e-04 -3.373550472e-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 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 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