# 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 = HgSe3 # 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 2.847520091e+04 nan nan 0.84 2.467062486e+04 nan nan 0.86 2.144874904e+04 nan nan 0.88 1.869867373e+04 3.147730663e+04 nan 0.90 1.633794679e+04 2.752276504e+04 nan 0.92 1.430864506e+04 2.413148195e+04 2.862523654e+04 0.94 1.256361699e+04 2.120883969e+04 2.518473270e+04 0.96 1.106163022e+04 1.868025378e+04 2.221049574e+04 0.98 9.766010049e+03 1.648948462e+04 1.963189009e+04 1.00 8.644023384e+03 1.459404322e+04 1.738855100e+04 1.02 7.668388188e+03 1.295548516e+04 1.542886949e+04 1.04 6.817747618e+03 1.153403106e+04 1.371352672e+04 1.06 6.073821289e+03 1.029182322e+04 1.221245767e+04 1.08 5.419226194e+03 9.198960416e+03 1.089812658e+04 1.10 4.839065667e+03 8.234740147e+03 9.743862011e+03 1.12 4.322982180e+03 7.383053258e+03 8.726324894e+03 1.14 3.863997109e+03 6.629124166e+03 7.827417102e+03 1.16 3.456298557e+03 5.959069083e+03 7.032691826e+03 1.18 3.094681755e+03 5.360792751e+03 6.329210114e+03 1.20 2.774700449e+03 4.824911105e+03 5.705160848e+03 1.22 2.492608890e+03 4.344538637e+03 5.150222819e+03 1.24 2.244895040e+03 3.914637406e+03 4.656062963e+03 1.26 2.027799641e+03 3.531334415e+03 4.216038933e+03 1.28 1.837277694e+03 3.190970188e+03 3.824253917e+03 1.30 1.669261861e+03 2.889595569e+03 3.475210345e+03 1.32 1.520001569e+03 2.623028869e+03 3.163681608e+03 1.34 1.386323862e+03 2.387091984e+03 2.884643541e+03 1.36 1.265734998e+03 2.177805522e+03 2.633551670e+03 1.38 1.156407430e+03 1.991423973e+03 2.406690394e+03 1.40 1.056996725e+03 1.824415195e+03 2.201286103e+03 1.42 9.663825608e+02 1.673645535e+03 2.015293442e+03 1.44 8.836060052e+02 1.536672251e+03 1.846945842e+03 1.46 8.078971884e+02 1.411776148e+03 1.694486668e+03 1.48 7.386550293e+02 1.297695363e+03 1.556158866e+03 1.50 6.753902209e+02 1.193338815e+03 1.430289588e+03 1.52 6.176511674e+02 1.097643944e+03 1.315413046e+03 1.54 5.649633641e+02 1.009590861e+03 1.210346269e+03 1.56 5.168267272e+02 9.282813884e+02 1.114143088e+03 1.58 4.727569492e+02 8.530056042e+02 1.025958265e+03 1.60 4.323368213e+02 7.832566757e+02 9.449643484e+02 1.62 3.952433242e+02 7.186888544e+02 8.703840510e+02 1.64 3.612239475e+02 6.590512050e+02 8.015652333e+02 1.66 3.300490531e+02 6.041257587e+02 7.380197737e+02 1.68 3.014930481e+02 5.536891456e+02 6.793841348e+02 1.70 2.753410080e+02 5.075036857e+02 6.253367737e+02 1.72 2.513981321e+02 4.653213436e+02 5.755517947e+02 1.74 2.294944925e+02 4.268896086e+02 5.296983451e+02 1.76 2.094830096e+02 3.919548728e+02 4.874556959e+02 1.78 1.912340313e+02 3.602612432e+02 4.485311966e+02 1.80 1.746323386e+02 3.315469135e+02 4.126750433e+02 1.82 1.595759260e+02 3.055443549e+02 3.796846862e+02 1.84 1.459715956e+02 2.819866374e+02 3.493942695e+02 1.86 1.337276653e+02 2.606150641e+02 3.216541048e+02 1.88 1.227484365e+02 2.411852980e+02 2.963141745e+02 1.90 1.129326144e+02 2.234753349e+02 2.732187381e+02 1.92 1.041737077e+02 2.072950104e+02 2.522066295e+02 1.94 9.636111304e+01 1.924876001e+02 2.331125100e+02 1.96 8.938220975e+01 1.789189579e+02 2.157691680e+02 1.98 8.312585420e+01 1.664642739e+02 2.000113279e+02 2.00 7.748691610e+01 1.550040198e+02 1.856801273e+02 2.02 7.237071675e+01 1.444264849e+02 1.726266493e+02 2.04 6.769560470e+01 1.346308453e+02 1.607133065e+02 2.06 6.339218845e+01 1.255293042e+02 1.498133868e+02 2.08 5.939998811e+01 1.170485704e+02 1.398110344e+02 2.10 5.566504210e+01 1.091309368e+02 1.306040435e+02 2.12 5.214085556e+01 1.017339682e+02 1.221077914e+02 2.14 4.879081120e+01 9.482729526e+01 1.142552945e+02 2.16 4.558951499e+01 8.838707692e+01 1.069912566e+02 2.18 4.252199080e+01 8.239090703e+01 1.002641424e+02 2.20 3.958074283e+01 7.681536084e+01 9.402208375e+01 2.22 3.676203950e+01 7.163564701e+01 8.821295442e+01 2.24 3.406331248e+01 6.682581409e+01 8.278585797e+01 2.26 3.148224805e+01 6.235906324e+01 7.769303416e+01 2.28 2.901666605e+01 5.820809676e+01 7.289196705e+01 2.30 2.666450367e+01 5.434550294e+01 6.834736354e+01 2.32 2.442379712e+01 5.074412108e+01 6.403243823e+01 2.34 2.229266159e+01 4.737736292e+01 5.992895021e+01 2.36 2.026927150e+01 4.421953696e+01 5.602570331e+01 2.38 1.835184155e+01 4.124628749e+01 5.231589325e+01 2.40 1.653860808e+01 3.843526126e+01 4.879445179e+01 2.42 1.482781050e+01 3.576695651e+01 4.545648660e+01 2.44 1.321767434e+01 3.322552336e+01 4.229685248e+01 2.46 1.170639369e+01 3.079922568e+01 3.931012611e+01 2.48 1.029211447e+01 2.848033678e+01 3.649059682e+01 2.50 8.972918561e+00 2.626439024e+01 3.383226028e+01 2.52 7.746808211e+00 2.414898042e+01 3.132882032e+01 2.54 6.611691253e+00 2.213257950e+01 2.897370499e+01 2.56 5.565367287e+00 2.021382394e+01 2.676009718e+01 2.58 4.605514477e+00 1.839131321e+01 2.468097993e+01 2.60 3.729677845e+00 1.666361265e+01 2.272919540e+01 2.62 2.935258639e+00 1.502925410e+01 2.089751401e+01 2.64 2.219505294e+00 1.348672275e+01 1.917870915e+01 2.66 1.579506154e+00 1.203444230e+01 1.756563141e+01 2.68 1.012184158e+00 1.067076077e+01 1.605127810e+01 2.70 5.142940234e-01 9.393936790e+00 1.462885924e+01 2.72 8.242177472e-02 8.202126527e+00 1.329186669e+01 2.74 -2.870125128e-01 7.093371248e+00 1.203416213e+01 2.76 -5.977488532e-01 6.065587460e+00 1.085009496e+01 2.78 -8.536778381e-01 5.116555323e+00 9.734636310e+00 2.80 -1.058827228e+00 4.243911947e+00 8.683505106e+00 2.82 -1.217344368e+00 3.445145028e+00 7.693241393e+00 2.84 -1.333474204e+00 2.717589135e+00 6.761200223e+00 2.86 -1.411532759e+00 2.058425786e+00 5.885453232e+00 2.88 -1.455876018e+00 1.464686104e+00 5.064600141e+00 2.90 -1.470864303e+00 9.332575800e-01 4.297536986e+00 2.92 -1.460822378e+00 4.608966857e-01 3.583241726e+00 2.94 -1.429995689e+00 4.424546550e-02 2.920644166e+00 2.96 -1.382503371e+00 -3.201453428e-01 2.308587412e+00 2.98 -1.322288838e+00 -6.357871278e-01 1.745837953e+00 3.00 -1.253069035e+00 -9.062179604e-01 1.231095317e+00 3.02 -1.178283620e+00 -1.134961332e+00 7.629913970e-01 3.04 -1.101045553e+00 -1.325480275e+00 3.400869933e-01 3.06 -1.024094771e+00 -1.481129187e+00 -3.913123557e-02 3.08 -9.497567337e-01 -1.605107029e+00 -3.762530326e-01 3.10 -8.799078167e-01 -1.700417207e+00 -6.729458974e-01 3.12 -8.159496914e-01 -1.769840776e+00 -9.309554174e-01 3.14 -7.587950944e-01 -1.815929990e+00 -1.152104447e+00 3.16 -7.088678240e-01 -1.841027325e+00 -1.338291044e+00 3.18 -6.661203803e-01 -1.847309677e+00 -1.491484941e+00 3.20 -6.300732849e-01 -1.836848032e+00 -1.613722558e+00 3.22 -5.998803356e-01 -1.811662584e+00 -1.707100361e+00 3.24 -5.744230363e-01 -1.773749772e+00 -1.773766430e+00 3.26 -5.524338530e-01 -1.725070154e+00 -1.815910324e+00 3.28 -5.326405045e-01 -1.667511041e+00 -1.835750982e+00 3.30 -5.139121959e-01 -1.602850369e+00 -1.835522805e+00 3.32 -4.953771603e-01 -1.532733161e+00 -1.817459908e+00 3.34 -4.764781211e-01 -1.458655702e+00 -1.783778642e+00 3.36 -4.569493335e-01 -1.381953667e+00 -1.736658582e+00 3.38 -4.367347616e-01 -1.303794439e+00 -1.678222210e+00 3.40 -4.158947845e-01 -1.225174565e+00 -1.610513644e+00 3.42 -3.945389187e-01 -1.146923193e+00 -1.535476941e+00 3.44 -3.727911415e-01 -1.069711914e+00 -1.454934445e+00 3.46 -3.507775703e-01 -9.940708153e-01 -1.370565989e+00 3.48 -3.286238304e-01 -9.204095681e-01 -1.283889814e+00 3.50 -3.064544954e-01 -8.490412019e-01 -1.196246236e+00 3.52 -2.843926358e-01 -7.802050353e-01 -1.108785363e+00 3.54 -2.625592934e-01 -7.140846878e-01 -1.022460321e+00 3.56 -2.410728754e-01 -6.508179261e-01 -9.380276465e-01 3.58 -2.200484619e-01 -5.904980150e-01 -8.560565390e-01 3.60 -1.995970259e-01 -5.331708034e-01 -7.769484529e-01 3.62 -1.798245626e-01 -4.788355232e-01 -7.009677149e-01 3.64 -1.608311293e-01 -4.274564146e-01 -6.282822675e-01 3.66 -1.427097968e-01 -3.789856992e-01 -5.590109838e-01 3.68 -1.255455197e-01 -3.333909049e-01 -4.932705181e-01 3.70 -1.094139349e-01 -2.906766706e-01 -4.312114219e-01 3.72 -9.438010463e-02 -2.508926581e-01 -3.730326293e-01 3.74 -8.049722644e-02 -2.141235087e-01 -3.189683626e-01 3.76 -6.780534329e-02 -1.804643411e-01 -2.692527577e-01 3.78 -5.633009659e-02 -1.499929302e-01 -2.240791640e-01 3.80 -4.608157907e-02 -1.227500468e-01 -1.835716432e-01 3.82 -3.705335961e-02 -9.873064100e-02 -1.477728999e-01 3.84 -2.922176897e-02 -7.788105162e-02 -1.166414567e-01 3.86 -2.254555272e-02 -6.009836368e-02 -9.005221572e-02 3.88 -1.696601309e-02 -4.523117521e-02 -6.779921660e-02 3.90 -1.240777130e-02 -3.308201958e-02 -4.960087586e-02 3.92 -8.780281858e-03 -2.341177171e-02 -3.510811542e-02 3.94 -5.980211466e-03 -1.594632118e-02 -2.391573053e-02 3.96 -3.894750045e-03 -1.038567892e-02 -1.557719341e-02 3.98 -2.405839529e-03 -6.415472117e-03 -9.622795841e-03 4.00 -1.395179991e-03 -3.720453234e-03 -5.580569538e-03 4.02 -7.497028880e-04 -1.999201741e-03 -2.998778025e-03 4.04 -3.670033253e-04 -9.786744715e-04 -1.468007325e-03 4.06 -1.600394097e-04 -4.267716156e-04 -6.401568313e-04 4.08 -6.031223863e-05 -1.608326227e-04 -2.412488777e-04 4.10 -1.883691600e-05 -5.023177518e-05 -7.534765935e-05 4.12 -4.593388565e-06 -1.224903614e-05 -1.837355410e-05 4.14 -8.009209002e-07 -2.135789067e-06 -3.203683598e-06 4.16 -8.722920566e-08 -2.326112151e-07 -3.489168226e-07 4.18 -4.766078137e-09 -1.270954170e-08 -1.906431255e-08 4.20 -8.931095330e-11 -2.381625421e-10 -3.572438132e-10 4.22 -2.785438836e-13 -7.427836896e-13 -1.114175534e-12 4.24 -3.026957496e-17 -8.071886657e-17 -1.210782998e-16 4.26 -1.848333228e-24 -4.928888607e-24 -7.393332911e-24 4.28 -1.072751394e-41 -2.860670384e-41 -4.291005576e-41 4.30 -2.702619897e-137 -7.206986392e-137 -1.081047959e-136 4.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 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