# 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 = SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 # 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 nan nan nan 0.84 nan nan nan 0.86 2.144874969e+04 nan nan 0.88 1.869867434e+04 nan nan 0.90 1.633794728e+04 nan nan 0.92 1.430864548e+04 nan nan 0.94 1.256361739e+04 2.120884027e+04 nan 0.96 1.106163053e+04 1.868025431e+04 2.221049616e+04 0.98 9.766010329e+03 1.648948507e+04 1.963189054e+04 1.00 8.644023623e+03 1.459404363e+04 1.738855130e+04 1.02 7.668388396e+03 1.295548551e+04 1.542886983e+04 1.04 6.817747800e+03 1.153403137e+04 1.371352701e+04 1.06 6.073821448e+03 1.029182349e+04 1.221245792e+04 1.08 5.419226336e+03 9.198960655e+03 1.089812679e+04 1.10 4.839065790e+03 8.234740353e+03 9.743862195e+03 1.12 4.322982289e+03 7.383053451e+03 8.726325088e+03 1.14 3.863997205e+03 6.629124341e+03 7.827417232e+03 1.16 3.456298641e+03 5.959069199e+03 7.032691904e+03 1.18 3.094681828e+03 5.360792857e+03 6.329210278e+03 1.20 2.774700513e+03 4.824911223e+03 5.705160904e+03 1.22 2.492608946e+03 4.344538741e+03 5.150222890e+03 1.24 2.244895090e+03 3.914637497e+03 4.656063024e+03 1.26 2.027799685e+03 3.531334494e+03 4.216038947e+03 1.28 1.837277733e+03 3.190970257e+03 3.824253962e+03 1.30 1.669261896e+03 2.889595630e+03 3.475210367e+03 1.32 1.520001601e+03 2.623028923e+03 3.163681657e+03 1.34 1.386323890e+03 2.387092033e+03 2.884643581e+03 1.36 1.265735023e+03 2.177805565e+03 2.633551705e+03 1.38 1.156407452e+03 1.991424016e+03 2.406690412e+03 1.40 1.056996745e+03 1.824415219e+03 2.201286118e+03 1.42 9.663825788e+02 1.673645569e+03 2.015293455e+03 1.44 8.836060213e+02 1.536672279e+03 1.846945853e+03 1.46 8.078972030e+02 1.411776176e+03 1.694486676e+03 1.48 7.386550423e+02 1.297695391e+03 1.556158873e+03 1.50 6.753902325e+02 1.193338835e+03 1.430289594e+03 1.52 6.176511777e+02 1.097643962e+03 1.315413050e+03 1.54 5.649633733e+02 1.009590877e+03 1.210346278e+03 1.56 5.168267353e+02 9.282814028e+02 1.114143095e+03 1.58 4.727569579e+02 8.530056169e+02 1.025958271e+03 1.60 4.323368299e+02 7.832566870e+02 9.449643531e+02 1.62 3.952433319e+02 7.186888642e+02 8.703840547e+02 1.64 3.612239536e+02 6.590512142e+02 8.015652362e+02 1.66 3.300490587e+02 6.041257668e+02 7.380197758e+02 1.68 3.014930532e+02 5.536891548e+02 6.793841362e+02 1.70 2.753410125e+02 5.075036938e+02 6.253367746e+02 1.72 2.513981359e+02 4.653213508e+02 5.755517950e+02 1.74 2.294944943e+02 4.268896129e+02 5.296983450e+02 1.76 2.094830111e+02 3.919548782e+02 4.874556954e+02 1.78 1.912340325e+02 3.602612461e+02 4.485311958e+02 1.80 1.746323395e+02 3.315469158e+02 4.126750418e+02 1.82 1.595759266e+02 3.055443569e+02 3.796846863e+02 1.84 1.459715961e+02 2.819866389e+02 3.493942660e+02 1.86 1.337276656e+02 2.606150654e+02 3.216541027e+02 1.88 1.227484367e+02 2.411852991e+02 2.963141722e+02 1.90 1.129326141e+02 2.234753357e+02 2.732187372e+02 1.92 1.041737073e+02 2.072950111e+02 2.522066284e+02 1.94 9.636111260e+01 1.924876007e+02 2.331125087e+02 1.96 8.938221004e+01 1.789189583e+02 2.157691667e+02 1.98 8.312585409e+01 1.664642743e+02 2.000113265e+02 2.00 7.748691568e+01 1.550040201e+02 1.856801269e+02 2.02 7.237071670e+01 1.444264851e+02 1.726266476e+02 2.04 6.769560433e+01 1.346308454e+02 1.607133048e+02 2.06 6.339218839e+01 1.255293047e+02 1.498133851e+02 2.08 5.939998807e+01 1.170485705e+02 1.398110327e+02 2.10 5.566504208e+01 1.091309372e+02 1.306040419e+02 2.12 5.214085555e+01 1.017339685e+02 1.221077898e+02 2.14 4.879081121e+01 9.482729496e+01 1.142552929e+02 2.16 4.558951500e+01 8.838707715e+01 1.069912551e+02 2.18 4.252199082e+01 8.239090695e+01 1.002641409e+02 2.20 3.958074285e+01 7.681536094e+01 9.402208237e+01 2.22 3.676203944e+01 7.163564573e+01 8.821295310e+01 2.24 3.406331239e+01 6.682581378e+01 8.278585657e+01 2.26 3.148224796e+01 6.235906327e+01 7.769303197e+01 2.28 2.901666596e+01 5.820809645e+01 7.289196626e+01 2.30 2.666450358e+01 5.434550248e+01 6.834736328e+01 2.32 2.442379702e+01 5.074412063e+01 6.403243666e+01 2.34 2.229266146e+01 4.737736270e+01 5.992894870e+01 2.36 2.026927139e+01 4.421953675e+01 5.602570307e+01 2.38 1.835184146e+01 4.124628728e+01 5.231589347e+01 2.40 1.653860789e+01 3.843526106e+01 4.879445115e+01 2.42 1.482781032e+01 3.576695632e+01 4.545648564e+01 2.44 1.321767418e+01 3.322552317e+01 4.229685187e+01 2.46 1.170639349e+01 3.079922552e+01 3.931012544e+01 2.48 1.029211426e+01 2.848033661e+01 3.649059617e+01 2.50 8.972918349e+00 2.626439007e+01 3.383225965e+01 2.52 7.746807991e+00 2.414898025e+01 3.132881971e+01 2.54 6.611691055e+00 2.213257933e+01 2.897370440e+01 2.56 5.565367073e+00 2.021382375e+01 2.676009660e+01 2.58 4.605514255e+00 1.839131301e+01 2.468097938e+01 2.60 3.729677617e+00 1.666361240e+01 2.272919486e+01 2.62 2.935258406e+00 1.502925385e+01 2.089751349e+01 2.64 2.219505057e+00 1.348672250e+01 1.917870864e+01 2.66 1.579505903e+00 1.203444204e+01 1.756563092e+01 2.68 1.012183920e+00 1.067076052e+01 1.605127775e+01 2.70 5.142937767e-01 9.393936528e+00 1.462885889e+01 2.72 8.242152917e-02 8.202126263e+00 1.329186621e+01 2.74 -2.870127562e-01 7.093371290e+00 1.203416180e+01 2.76 -5.977490935e-01 6.065587495e+00 1.085009451e+01 2.78 -8.536780741e-01 5.116555363e+00 9.734635991e+00 2.80 -1.058827459e+00 4.243911949e+00 8.683504912e+00 2.82 -1.217344593e+00 3.445144909e+00 7.693241087e+00 2.84 -1.333474422e+00 2.717589015e+00 6.761200025e+00 2.86 -1.411532971e+00 2.058425652e+00 5.885452939e+00 2.88 -1.455876222e+00 1.464685833e+00 5.064599940e+00 2.90 -1.470864498e+00 9.332573130e-01 4.297536681e+00 2.92 -1.460822564e+00 4.608964235e-01 3.583241429e+00 2.94 -1.429995867e+00 4.424520878e-02 2.920643877e+00 2.96 -1.382503539e+00 -3.201455935e-01 2.308587130e+00 2.98 -1.322288997e+00 -6.357873717e-01 1.745837678e+00 3.00 -1.253069186e+00 -9.062181972e-01 1.231095049e+00 3.02 -1.178283761e+00 -1.134961560e+00 7.629911366e-01 3.04 -1.101045685e+00 -1.325480495e+00 3.400867403e-01 3.06 -1.024094895e+00 -1.481129398e+00 -3.913148109e-02 3.08 -9.497568491e-01 -1.605107232e+00 -3.762532705e-01 3.10 -8.799079240e-01 -1.700417402e+00 -6.729461275e-01 3.12 -8.159497912e-01 -1.769840962e+00 -9.309556397e-01 3.14 -7.587951870e-01 -1.815930167e+00 -1.152104667e+00 3.16 -7.088679097e-01 -1.841027494e+00 -1.338291255e+00 3.18 -6.661204598e-01 -1.847309838e+00 -1.491485143e+00 3.20 -6.300733584e-01 -1.836848183e+00 -1.613722751e+00 3.22 -5.998804036e-01 -1.811662727e+00 -1.707100535e+00 3.24 -5.744230992e-01 -1.773749907e+00 -1.773766596e+00 3.26 -5.524339111e-01 -1.725070280e+00 -1.815910483e+00 3.28 -5.326405580e-01 -1.667511159e+00 -1.835751133e+00 3.30 -5.139122452e-01 -1.602850479e+00 -1.835522948e+00 3.32 -4.953772056e-01 -1.532733264e+00 -1.817460043e+00 3.34 -4.764781626e-01 -1.458655797e+00 -1.783778772e+00 3.36 -4.569493716e-01 -1.381953755e+00 -1.736658705e+00 3.38 -4.367347964e-01 -1.303794520e+00 -1.678222322e+00 3.40 -4.158948162e-01 -1.225174640e+00 -1.610513749e+00 3.42 -3.945389475e-01 -1.146923261e+00 -1.535477038e+00 3.44 -3.727911676e-01 -1.069711977e+00 -1.454934532e+00 3.46 -3.507775938e-01 -9.940708723e-01 -1.370566070e+00 3.48 -3.286238515e-01 -9.204096199e-01 -1.283889888e+00 3.50 -3.064545144e-01 -8.490412487e-01 -1.196246304e+00 3.52 -2.843926527e-01 -7.802050774e-01 -1.108785424e+00 3.54 -2.625593084e-01 -7.140847255e-01 -1.022460376e+00 3.56 -2.410728887e-01 -6.508179597e-01 -9.380276955e-01 3.58 -2.200484736e-01 -5.904980447e-01 -8.560565826e-01 3.60 -1.995970361e-01 -5.331708296e-01 -7.769484914e-01 3.62 -1.798245716e-01 -4.788355461e-01 -7.009677487e-01 3.64 -1.608311370e-01 -4.274564345e-01 -6.282822969e-01 3.66 -1.427098034e-01 -3.789857164e-01 -5.590110092e-01 3.68 -1.255455253e-01 -3.333909196e-01 -4.932705399e-01 3.70 -1.094139397e-01 -2.906766830e-01 -4.312114404e-01 3.72 -9.438010861e-02 -2.508926685e-01 -3.730326449e-01 3.74 -8.049722974e-02 -2.141235174e-01 -3.189683756e-01 3.76 -6.780534598e-02 -1.804643482e-01 -2.692527683e-01 3.78 -5.633009876e-02 -1.499929360e-01 -2.240791726e-01 3.80 -4.608158080e-02 -1.227500513e-01 -1.835716500e-01 3.82 -3.705336096e-02 -9.873064459e-02 -1.477729052e-01 3.84 -2.922177000e-02 -7.788105437e-02 -1.166414608e-01 3.86 -2.254555350e-02 -6.009836575e-02 -9.005221883e-02 3.88 -1.696601366e-02 -4.523117673e-02 -6.779921887e-02 3.90 -1.240777170e-02 -3.308202066e-02 -4.960087749e-02 3.92 -8.780282138e-03 -2.341177245e-02 -3.510811654e-02 3.94 -5.980211652e-03 -1.594632168e-02 -2.391573128e-02 3.96 -3.894750163e-03 -1.038567923e-02 -1.557719388e-02 3.98 -2.405839600e-03 -6.415472307e-03 -9.622796126e-03 4.00 -1.395180032e-03 -3.720453342e-03 -5.580569699e-03 4.02 -7.497029091e-04 -1.999201797e-03 -2.998778109e-03 4.04 -3.670033353e-04 -9.786744984e-04 -1.468007365e-03 4.06 -1.600394140e-04 -4.267716271e-04 -6.401568485e-04 4.08 -6.031224022e-05 -1.608326269e-04 -2.412488840e-04 4.10 -1.883691649e-05 -5.023177647e-05 -7.534766128e-05 4.12 -4.593388679e-06 -1.224903645e-05 -1.837355456e-05 4.14 -8.009209198e-07 -2.135789119e-06 -3.203683677e-06 4.16 -8.722920775e-08 -2.326112207e-07 -3.489168310e-07 4.18 -4.766078249e-09 -1.270954200e-08 -1.906431300e-08 4.20 -8.931095534e-11 -2.381625476e-10 -3.572438213e-10 4.22 -2.785438898e-13 -7.427837062e-13 -1.114175559e-12 4.24 -3.026957562e-17 -8.071886833e-17 -1.210783025e-16 4.26 -1.848333267e-24 -4.928888713e-24 -7.393333069e-24 4.28 -1.072751416e-41 -2.860670444e-41 -4.291005666e-41 4.30 -2.702619953e-137 -7.206986540e-137 -1.081047981e-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 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 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