# 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 = SZn3 # 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 1.339270089e+04 nan nan 0.82 1.154039114e+04 nan nan 0.84 9.988045703e+03 nan nan 0.86 8.678175069e+03 1.467162899e+04 nan 0.88 7.563762673e+03 1.276148893e+04 1.520183210e+04 0.90 6.607793480e+03 1.113961200e+04 1.329898861e+04 0.92 5.782839819e+03 9.755361683e+03 1.167098412e+04 0.94 5.067835376e+03 8.571601705e+03 1.026436804e+04 0.96 4.446165792e+03 7.556129870e+03 9.037453875e+03 0.98 3.905000396e+03 6.677719263e+03 7.962077149e+03 1.00 3.433860721e+03 5.909752923e+03 7.020109333e+03 1.02 3.023603970e+03 5.233656840e+03 6.196884513e+03 1.04 2.666448382e+03 4.637772241e+03 5.478529745e+03 1.06 2.355973734e+03 4.113539052e+03 4.852440093e+03 1.08 2.086421745e+03 3.653113416e+03 4.307327238e+03 1.10 1.852213382e+03 3.248986345e+03 3.832592196e+03 1.12 1.648246074e+03 2.893878177e+03 3.418184517e+03 1.14 1.470116624e+03 2.581023372e+03 3.055396939e+03 1.16 1.314080568e+03 2.304783103e+03 2.737511262e+03 1.18 1.176947887e+03 2.060847056e+03 2.459270608e+03 1.20 1.056032664e+03 1.845948758e+03 2.215882262e+03 1.22 9.490788785e+02 1.657421750e+03 2.002489761e+03 1.24 8.541005941e+02 1.492746122e+03 1.814295085e+03 1.26 7.693589787e+02 1.349173631e+03 1.646905081e+03 1.28 6.934364528e+02 1.223681585e+03 1.496591184e+03 1.30 6.252929391e+02 1.113138557e+03 1.360471371e+03 1.32 5.642080035e+02 1.014561745e+03 1.236604349e+03 1.34 5.095818739e+02 9.253965376e+02 1.123802713e+03 1.36 4.608031626e+02 8.437205522e+02 1.021249850e+03 1.38 4.172545596e+02 7.682961579e+02 9.282279086e+02 1.40 3.783453779e+02 6.984546080e+02 8.440576853e+02 1.42 3.435163909e+02 6.338730098e+02 7.680657953e+02 1.44 3.122274455e+02 5.743505333e+02 6.995318718e+02 1.46 2.839658065e+02 5.197095438e+02 6.376753093e+02 1.48 2.582730717e+02 4.697837217e+02 5.816876785e+02 1.50 2.347760141e+02 4.244086183e+02 5.307870472e+02 1.52 2.132127051e+02 3.834048589e+02 4.842789818e+02 1.54 1.934279657e+02 3.465664313e+02 4.416032536e+02 1.56 1.753274675e+02 3.136573252e+02 4.023459582e+02 1.58 1.588290351e+02 2.844114460e+02 3.662149147e+02 1.60 1.438447484e+02 2.585341084e+02 3.329941682e+02 1.62 1.302800897e+02 2.357056216e+02 3.025041929e+02 1.64 1.180356222e+02 2.155877781e+02 2.745834110e+02 1.66 1.070092649e+02 1.978338486e+02 2.490821518e+02 1.68 9.709868641e+01 1.821017961e+02 2.258641819e+02 1.70 8.820296289e+01 1.680686241e+02 2.048090223e+02 1.72 8.022277457e+01 1.554422299e+02 1.858079653e+02 1.74 7.305972982e+01 1.439686982e+02 1.687541796e+02 1.76 6.661705433e+01 1.334372573e+02 1.535333871e+02 1.78 6.080281805e+01 1.236843311e+02 1.400200195e+02 1.80 5.553386632e+01 1.145938240e+02 1.280768937e+02 1.82 5.073792779e+01 1.060918686e+02 1.175558358e+02 1.84 4.635264507e+01 9.813573534e+01 1.082990003e+02 1.86 4.232271243e+01 9.069892759e+01 1.001413100e+02 1.88 3.859850862e+01 8.375860587e+01 9.291448574e+01 1.90 3.513778326e+01 7.729037829e+01 8.645314345e+01 1.92 3.190812610e+01 7.126766950e+01 8.060292178e+01 1.94 2.888771782e+01 6.566196288e+01 7.522965327e+01 1.96 2.606347759e+01 6.044330831e+01 7.022717538e+01 1.98 2.342742072e+01 5.558115740e+01 6.552062398e+01 2.00 2.097333076e+01 5.104554445e+01 6.106351145e+01 2.02 1.869501524e+01 4.680853627e+01 5.683047840e+01 2.04 1.658577749e+01 4.284572315e+01 5.280920996e+01 2.06 1.463835332e+01 3.913733885e+01 4.899327807e+01 2.08 1.284492214e+01 3.566850108e+01 4.537751054e+01 2.10 1.119714972e+01 3.242826734e+01 4.195654056e+01 2.12 9.686282465e+00 2.940779451e+01 3.872467260e+01 2.14 8.303306817e+00 2.659857183e+01 3.567584732e+01 2.16 7.039182907e+00 2.399154367e+01 3.280360632e+01 2.18 5.885151483e+00 2.157696438e+01 3.010107576e+01 2.20 4.833090343e+00 1.934444628e+01 2.756097603e+01 2.22 3.875862604e+00 1.728303207e+01 2.517566281e+01 2.24 3.007556600e+00 1.538131767e+01 2.293721108e+01 2.26 2.223497413e+00 1.362763138e+01 2.083754151e+01 2.28 1.519957853e+00 1.201029194e+01 1.886859967e+01 2.30 8.936520009e-01 1.051794273e+01 1.702257449e+01 2.32 3.412734090e-01 9.139955415e+00 1.529215026e+01 2.34 -1.406948917e-01 7.866865696e+00 1.367075315e+01 2.36 -5.559655452e-01 6.690761319e+00 1.215274182e+01 2.38 -9.084127313e-01 5.605502425e+00 1.073348583e+01 2.40 -1.202056043e+00 4.606645113e+00 9.409277773e+00 2.42 -1.441043040e+00 3.691014480e+00 8.177072490e+00 2.44 -1.629626535e+00 2.856054719e+00 7.034126687e+00 2.46 -1.772136136e+00 2.099262096e+00 5.977684673e+00 2.48 -1.872944166e+00 1.417940102e+00 5.004818574e+00 2.50 -1.936426035e+00 8.091950913e-01 4.112405993e+00 2.52 -1.966915523e+00 2.699624137e-01 3.297149488e+00 2.54 -1.968655692e+00 -2.029887167e-01 2.555595133e+00 2.56 -1.945746593e+00 -6.130519619e-01 1.884155756e+00 2.58 -1.902091466e+00 -9.637769555e-01 1.279143849e+00 2.60 -1.841343768e+00 -1.258858028e+00 7.368152350e-01 2.62 -1.766858110e+00 -1.502118204e+00 2.534235108e-01 2.64 -1.681649117e+00 -1.697488029e+00 -1.747163976e-01 2.66 -1.588363053e+00 -1.848978875e+00 -5.511579635e-01 2.68 -1.489267727e+00 -1.960650523e+00 -8.792540208e-01 2.70 -1.386266181e+00 -2.036573006e+00 -1.162096766e+00 2.72 -1.280938164e+00 -2.080782819e+00 -1.402481471e+00 2.74 -1.174609585e+00 -2.097234274e+00 -1.602906957e+00 2.76 -1.068443051e+00 -2.089746949e+00 -1.765624173e+00 2.78 -9.635328381e-01 -2.061950972e+00 -1.892730604e+00 2.80 -8.609784972e-01 -2.017232676e+00 -1.986289642e+00 2.82 -7.619101889e-01 -1.958683902e+00 -2.048433394e+00 2.84 -6.674544443e-01 -1.889059300e+00 -2.081410288e+00 2.86 -5.786595282e-01 -1.810746490e+00 -2.087574451e+00 2.88 -4.964213068e-01 -1.725754363e+00 -2.069353656e+00 2.90 -4.214364467e-01 -1.635724028e+00 -2.029226710e+00 2.92 -3.541780607e-01 -1.541964843e+00 -1.969708836e+00 2.94 -2.948813041e-01 -1.445514166e+00 -1.893336995e+00 2.96 -2.435359933e-01 -1.347214279e+00 -1.802653336e+00 2.98 -1.998880813e-01 -1.247794980e+00 -1.700186733e+00 3.00 -1.634526606e-01 -1.147948279e+00 -1.588432539e+00 3.02 -1.335413145e-01 -1.048384568e+00 -1.469830748e+00 3.04 -1.093062352e-01 -9.498654696e-01 -1.346742819e+00 3.06 -8.980205923e-02 -8.532111018e-01 -1.221427511e+00 3.08 -7.406324626e-02 -7.592790418e-01 -1.096016149e+00 3.10 -6.118967888e-02 -6.689201837e-01 -9.724878259e-01 3.12 -5.042657047e-02 -5.829312017e-01 -8.526451258e-01 3.14 -4.121930470e-02 -5.020217585e-01 -7.380910278e-01 3.16 -3.322458360e-02 -4.267964539e-01 -6.302077097e-01 3.18 -2.627178868e-02 -3.577426871e-01 -5.301380401e-01 3.20 -2.029171161e-02 -2.952203678e-01 -4.387705852e-01 3.22 -1.524800865e-02 -2.394533769e-01 -3.567290155e-01 3.24 -1.109826118e-02 -1.905234384e-01 -2.843668435e-01 3.26 -7.782498219e-03 -1.483672090e-01 -2.217684716e-01 3.28 -5.222971146e-03 -1.127775000e-01 -1.687575739e-01 3.30 -3.326734056e-03 -8.340960379e-02 -1.249138249e-01 3.32 -1.989701970e-03 -5.979365077e-02 -8.959886737e-02 3.34 -1.102118126e-03 -4.135368358e-02 -6.199205389e-02 3.36 -5.551752175e-04 -2.743359963e-02 -4.113576441e-02 3.38 -2.481726079e-04 -1.732921635e-02 -2.598887647e-02 3.40 -9.517863620e-05 -1.032448023e-02 -1.548526957e-02 3.42 -2.985470491e-05 -5.728524884e-03 -8.592430100e-03 3.44 -7.140508305e-06 -2.909415635e-03 -4.364052666e-03 3.46 -1.170058533e-06 -1.320668464e-03 -1.980992039e-03 3.48 -1.106046418e-07 -5.182429361e-04 -7.773632778e-04 3.50 -4.491199481e-09 -1.677163018e-04 -2.515743779e-04 3.52 -4.512594747e-11 -4.181577805e-05 -6.272366442e-05 3.54 -3.498470976e-14 -7.247745834e-06 -1.087161871e-05 3.56 -1.082750291e-19 -7.411927905e-07 -1.111789186e-06 3.58 -4.117230083e-32 -3.380101455e-08 -5.070152182e-08 3.60 -2.757815650e-86 -4.083799378e-10 -6.125699068e-10 3.62 0.000000000e+00 -4.390917683e-13 -6.586376524e-13 3.64 0.000000000e+00 -2.723780280e-18 -4.085670420e-18 3.66 0.000000000e+00 -8.405966116e-30 -1.260894917e-29 3.68 0.000000000e+00 -1.359505545e-76 -2.039258318e-76 3.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.80 0.000000000e+00 0.000000000e+00 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