# 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 = S3Te # 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 2.477594089e+04 nan nan 0.88 2.155728664e+04 nan nan 0.90 1.880944852e+04 nan nan 0.92 1.646310963e+04 nan nan 0.94 1.445556326e+04 2.452142309e+04 nan 0.96 1.272974575e+04 2.156311593e+04 2.565603026e+04 0.98 1.123844707e+04 1.900843107e+04 2.265031106e+04 1.00 9.944078620e+03 1.680382313e+04 2.004738939e+04 1.02 8.816751125e+03 1.490101469e+04 1.778594428e+04 1.04 7.831179486e+03 1.325556167e+04 1.581320123e+04 1.06 6.965143228e+03 1.182631191e+04 1.408539074e+04 1.08 6.200393042e+03 1.057570737e+04 1.256554513e+04 1.10 5.522894171e+03 9.472488242e+03 1.122346910e+04 1.12 4.921629623e+03 8.492571589e+03 1.003640689e+04 1.14 4.388193161e+03 7.617670318e+03 8.986591241e+03 1.16 3.916452651e+03 6.834810685e+03 8.059378865e+03 1.18 3.501328542e+03 6.134848881e+03 7.241230363e+03 1.20 3.137620485e+03 5.510039934e+03 6.518691513e+03 1.22 2.819510116e+03 4.953244096e+03 5.878771356e+03 1.24 2.540897174e+03 4.457791218e+03 5.309768756e+03 1.26 2.296029625e+03 4.017388127e+03 4.802417733e+03 1.28 2.080011648e+03 3.626259806e+03 4.349789915e+03 1.30 1.888902864e+03 3.279129758e+03 3.946176632e+03 1.32 1.719341727e+03 2.971277452e+03 3.586590277e+03 1.34 1.568159261e+03 2.698487094e+03 3.266494643e+03 1.36 1.432274813e+03 2.456754089e+03 2.981305225e+03 1.38 1.308906604e+03 2.242280581e+03 2.726325407e+03 1.40 1.195936191e+03 2.051657920e+03 2.497101783e+03 1.42 1.092039338e+03 1.881802759e+03 2.289752175e+03 1.44 9.964749116e+02 1.729724895e+03 2.101092251e+03 1.46 9.088042959e+02 1.592528642e+03 1.928590086e+03 1.48 8.286771012e+02 1.467596627e+03 1.770330754e+03 1.50 7.557048994e+02 1.352734893e+03 1.625029927e+03 1.52 6.894362021e+02 1.246268790e+03 1.491824636e+03 1.54 6.293622385e+02 1.147066901e+03 1.369939466e+03 1.56 5.749256004e+02 1.054455229e+03 1.258548162e+03 1.58 5.255319057e+02 9.680653913e+02 1.156787606e+03 1.60 4.805747877e+02 8.876672649e+02 1.063795064e+03 1.62 4.394821475e+02 8.130464527e+02 9.787338501e+02 1.64 4.017687727e+02 7.439696194e+02 9.007965454e+02 1.66 3.670643620e+02 6.801949511e+02 8.292109854e+02 1.68 3.350986382e+02 6.214897095e+02 7.632742231e+02 1.70 3.056637596e+02 5.676426170e+02 7.023842104e+02 1.72 2.785875662e+02 5.184607429e+02 6.460423830e+02 1.74 2.537258945e+02 4.737493232e+02 5.938492539e+02 1.76 2.309639480e+02 4.332901628e+02 5.455103439e+02 1.78 2.102099556e+02 3.968331187e+02 5.008222288e+02 1.80 1.913787894e+02 3.640966892e+02 4.596257305e+02 1.82 1.743781192e+02 3.347720188e+02 4.217611149e+02 1.84 1.591041754e+02 3.085297578e+02 3.870510338e+02 1.86 1.454421016e+02 2.850295599e+02 3.553003649e+02 1.88 1.332674356e+02 2.639309517e+02 3.263018985e+02 1.90 1.224484759e+02 2.449037440e+02 2.998454712e+02 1.92 1.128494447e+02 2.276377173e+02 2.757294684e+02 1.94 1.043339159e+02 2.118537801e+02 2.537722291e+02 1.96 9.676743215e+01 1.973158659e+02 2.338187976e+02 1.98 9.001823486e+01 1.838361438e+02 2.157381072e+02 2.00 8.395658029e+01 1.712694148e+02 1.994102753e+02 2.02 7.845573960e+01 1.595045204e+02 1.847120494e+02 2.04 7.339757827e+01 1.484618807e+02 1.715096310e+02 2.06 6.868128314e+01 1.380923783e+02 1.596585109e+02 2.08 6.423112475e+01 1.283692964e+02 1.490060473e+02 2.10 5.999918922e+01 1.192755778e+02 1.393957795e+02 2.12 5.596063884e+01 1.107945899e+02 1.306734977e+02 2.14 5.210381188e+01 1.029071420e+02 1.226944615e+02 2.16 4.842177871e+01 9.559100127e+01 1.153301808e+02 2.18 4.490907126e+01 8.882064312e+01 1.084725315e+02 2.20 4.156112968e+01 8.256706738e+01 1.020338772e+02 2.22 3.837393173e+01 7.679773701e+01 9.594473406e+01 2.24 3.534359251e+01 7.147670819e+01 9.015246056e+01 2.26 3.246614326e+01 6.656503698e+01 8.462156210e+01 2.28 2.973748052e+01 6.202155950e+01 7.933233613e+01 2.30 2.715336756e+01 5.780413209e+01 7.427608321e+01 2.32 2.470944500e+01 5.387136522e+01 6.944901333e+01 2.34 2.240125514e+01 5.018476436e+01 6.484827924e+01 2.36 2.022428387e+01 4.671098674e+01 6.047083410e+01 2.38 1.817402141e+01 4.342367059e+01 5.631332296e+01 2.40 1.624604175e+01 4.030412884e+01 5.237202342e+01 2.42 1.443609639e+01 3.734038480e+01 4.864277336e+01 2.44 1.274021338e+01 3.452477901e+01 4.512089961e+01 2.46 1.115478497e+01 3.185136804e+01 4.180115027e+01 2.48 9.676620832e+00 2.931444637e+01 3.867763352e+01 2.50 8.302940674e+00 2.690826619e+01 3.574376685e+01 2.52 7.031288496e+00 2.462714276e+01 3.299224215e+01 2.54 5.859375070e+00 2.246556683e+01 3.041501299e+01 2.56 4.784892465e+00 2.041832188e+01 2.800331251e+01 2.58 3.805368426e+00 1.848060871e+01 2.574771142e+01 2.60 2.918102938e+00 1.664816336e+01 2.363822624e+01 2.62 2.120163561e+00 1.491734587e+01 2.166448780e+01 2.64 1.408389213e+00 1.328517243e+01 1.981597660e+01 2.66 7.793870671e-01 1.174926514e+01 1.808232548e+01 2.68 2.295295354e-01 1.030771004e+01 1.645367730e+01 2.70 -2.450453594e-01 8.958846633e+00 1.492106723e+01 2.72 -6.484295348e-01 7.701050417e+00 1.347677527e+01 2.74 -9.849358249e-01 6.532580972e+00 1.211457221e+01 2.76 -1.259083894e+00 5.451524727e+00 1.082977414e+01 2.78 -1.475580631e+00 4.455793377e+00 9.619049869e+00 2.80 -1.639294617e+00 3.543126140e+00 8.480006747e+00 2.82 -1.755224355e+00 2.711084326e+00 7.410696201e+00 2.84 -1.828460068e+00 1.957045283e+00 6.409242474e+00 2.86 -1.864139021e+00 1.278198532e+00 5.473705064e+00 2.88 -1.867394567e+00 6.715446877e-01 4.602095616e+00 2.90 -1.843299331e+00 1.338976192e-01 3.792415628e+00 2.92 -1.796803262e+00 -3.381096394e-01 3.042678614e+00 2.94 -1.732667650e+00 -7.480147225e-01 2.350928329e+00 2.96 -1.655396567e+00 -1.099510984e+00 1.715256050e+00 2.98 -1.569167635e+00 -1.396427279e+00 1.133814994e+00 3.00 -1.477764519e+00 -1.642702057e+00 6.048292076e-01 3.02 -1.384514059e+00 -1.842351485e+00 1.265939193e-01 3.04 -1.292231557e+00 -1.999431517e+00 -3.025353074e-01 3.06 -1.203178400e+00 -2.117994189e+00 -6.841660707e-01 3.08 -1.119036903e+00 -2.202038840e+00 -1.019904142e+00 3.10 -1.040907840e+00 -2.255459641e+00 -1.311395147e+00 3.12 -9.693363775e-01 -2.281991565e+00 -1.560364280e+00 3.14 -9.043712446e-01 -2.285157906e+00 -1.768644039e+00 3.16 -8.456591944e-01 -2.268223393e+00 -1.938183726e+00 3.18 -7.925707056e-01 -2.234157665e+00 -2.071043152e+00 3.20 -7.443430367e-01 -2.185613948e+00 -2.169380351e+00 3.22 -7.002146924e-01 -2.124926683e+00 -2.235441271e+00 3.24 -6.595173838e-01 -2.054128901e+00 -2.271551785e+00 3.26 -6.216987382e-01 -1.974985474e+00 -2.280109237e+00 3.28 -5.862797210e-01 -1.889033041e+00 -2.263572295e+00 3.30 -5.527923810e-01 -1.797614821e+00 -2.224448889e+00 3.32 -5.207552110e-01 -1.701902970e+00 -2.165282198e+00 3.34 -4.897025712e-01 -1.602913513e+00 -2.088634702e+00 3.36 -4.592399763e-01 -1.501529878e+00 -1.997070327e+00 3.38 -4.290938581e-01 -1.398546476e+00 -1.893134813e+00 3.40 -3.991364718e-01 -1.294725537e+00 -1.779334464e+00 3.42 -3.693759678e-01 -1.190848780e+00 -1.658113539e+00 3.44 -3.399163693e-01 -1.087746338e+00 -1.531830600e+00 3.46 -3.109087171e-01 -9.862926259e-01 -1.402734247e+00 3.48 -2.825167896e-01 -8.873723199e-01 -1.272938723e+00 3.50 -2.549031082e-01 -7.918344317e-01 -1.144399999e+00 3.52 -2.282251342e-01 -7.004552027e-01 -1.018893002e+00 3.54 -2.026334056e-01 -6.139165753e-01 -8.979907544e-01 3.56 -1.782696148e-01 -5.327937341e-01 -7.830462632e-01 3.58 -1.552644829e-01 -4.575458498e-01 -6.751780602e-01 3.60 -1.337354420e-01 -3.885090025e-01 -5.752603632e-01 3.62 -1.137841478e-01 -3.258918638e-01 -4.839188478e-01 3.64 -9.549386443e-02 -2.697748944e-01 -4.015330048e-01 3.66 -7.892678518e-02 -2.201137898e-01 -3.282459368e-01 3.68 -6.412138103e-02 -1.767477430e-01 -2.639821457e-01 3.70 -5.108990587e-02 -1.394127135e-01 -2.084732671e-01 3.72 -3.981623114e-02 -1.077592221e-01 -1.612907131e-01 3.74 -3.025423292e-02 -8.137320822e-02 -1.218827469e-01 3.76 -2.232700806e-02 -5.979734326e-02 -8.961185620e-02 3.78 -1.592724454e-02 -4.254931844e-02 -6.378703938e-02 3.80 -1.091910202e-02 -2.913381418e-02 -4.368596539e-02 3.82 -7.141949414e-03 -1.904698920e-02 -2.856521389e-02 3.84 -4.416226652e-03 -1.177647006e-02 -1.766305952e-02 3.86 -2.551509854e-03 -6.803929538e-03 -1.020545758e-02 3.88 -1.356526281e-03 -3.617380460e-03 -5.425975723e-03 3.90 -6.503740974e-04 -1.734327019e-03 -2.601474411e-03 3.92 -2.735991888e-04 -7.295973522e-04 -1.094394029e-03 3.94 -9.722622840e-05 -2.592699023e-04 -3.889046880e-04 3.96 -2.764282029e-05 -7.371418550e-05 -1.105712702e-04 3.98 -5.801971386e-06 -1.547192365e-05 -2.320788529e-05 4.00 -7.938159069e-07 -2.116842418e-06 -3.175263626e-06 4.02 -5.777415062e-08 -1.540644016e-07 -2.310966025e-07 4.04 -1.566327991e-09 -4.176874643e-09 -6.265311965e-09 4.06 -7.960879009e-12 -2.122901069e-11 -3.184351604e-11 4.08 -1.666590775e-15 -4.444242067e-15 -6.666363100e-15 4.10 -2.299823888e-22 -6.132863703e-22 -9.199295554e-22 4.12 -1.143537780e-39 -3.049434080e-39 -4.574151120e-39 4.14 -3.507228806e-167 -9.352610149e-167 -1.402891522e-166 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 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 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