# 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 = Te3Zn # 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 2.791574254e+04 nan nan 0.88 2.431511135e+04 nan nan 0.90 2.125447219e+04 nan nan 0.92 1.863814989e+04 nan nan 0.94 1.638938374e+04 2.764330839e+04 nan 0.96 1.444518040e+04 2.434932069e+04 2.894121505e+04 0.98 1.275978711e+04 2.151260590e+04 2.562265836e+04 1.00 1.129753756e+04 1.905731621e+04 2.274427292e+04 1.02 1.002628581e+04 1.692644630e+04 2.022669806e+04 1.04 8.917800351e+03 1.507150684e+04 1.800789384e+04 1.06 7.948706103e+03 1.344797462e+04 1.604640347e+04 1.08 7.098165211e+03 1.201811881e+04 1.431319764e+04 1.10 6.347305682e+03 1.075423316e+04 1.278277340e+04 1.12 5.681157403e+03 9.636890285e+03 1.143178056e+04 1.14 5.089159623e+03 8.649884940e+03 1.024030563e+04 1.16 4.562523403e+03 7.778036762e+03 9.190980764e+03 1.18 4.092986946e+03 7.007027215e+03 8.266251260e+03 1.20 3.673587082e+03 6.323046936e+03 7.448416064e+03 1.22 3.298999286e+03 5.713064676e+03 6.721694091e+03 1.24 2.965051667e+03 5.165607126e+03 6.073701813e+03 1.26 2.668209306e+03 4.671880966e+03 5.495458009e+03 1.28 2.405265905e+03 4.226210015e+03 4.980295472e+03 1.30 2.173149807e+03 3.824982872e+03 4.522262082e+03 1.32 1.968668656e+03 3.465343630e+03 4.115269988e+03 1.34 1.788309051e+03 3.144443547e+03 3.753024907e+03 1.36 1.628374439e+03 2.859192452e+03 3.429136926e+03 1.38 1.485445659e+03 2.606091495e+03 3.137492240e+03 1.40 1.356862002e+03 2.381180397e+03 2.872917755e+03 1.42 1.240818436e+03 2.180267553e+03 2.631681159e+03 1.44 1.136052866e+03 1.999384178e+03 2.411417005e+03 1.46 1.041538320e+03 1.835257519e+03 2.210570852e+03 1.48 9.563070657e+02 1.685492260e+03 2.027932565e+03 1.50 8.793717085e+02 1.548392757e+03 1.862373035e+03 1.52 8.097171855e+02 1.422707399e+03 1.712673938e+03 1.54 7.463465292e+02 1.307461117e+03 1.577489458e+03 1.56 6.883380491e+02 1.201884241e+03 1.455359021e+03 1.58 6.348861481e+02 1.105322010e+03 1.344724136e+03 1.60 5.853350707e+02 1.017117896e+03 1.243974890e+03 1.62 5.392136980e+02 9.365663363e+02 1.151559742e+03 1.64 4.962376449e+02 8.629341029e+02 1.066140963e+03 1.66 4.562538947e+02 7.955066124e+02 9.867278045e+02 1.68 4.191577093e+02 7.336404286e+02 9.127015535e+02 1.70 3.848429456e+02 6.768034947e+02 8.437003348e+02 1.72 3.531917595e+02 6.245828356e+02 7.794602038e+02 1.74 3.240730534e+02 5.766568709e+02 7.197360225e+02 1.76 2.973424718e+02 5.327522772e+02 6.642931183e+02 1.78 2.728449153e+02 4.926031154e+02 6.129126043e+02 1.80 2.504194157e+02 4.559243958e+02 5.653902254e+02 1.82 2.299055628e+02 4.224093254e+02 5.215258299e+02 1.84 2.111502925e+02 3.917417539e+02 4.811114499e+02 1.86 1.940129686e+02 3.636133289e+02 4.439283422e+02 1.88 1.783666380e+02 3.377389296e+02 4.097531406e+02 1.90 1.640953910e+02 3.138653642e+02 3.783678644e+02 1.92 1.510911518e+02 2.917756715e+02 3.495705175e+02 1.94 1.392529740e+02 2.712957849e+02 3.231828657e+02 1.96 1.284870102e+02 2.522989751e+02 2.990510606e+02 1.98 1.187042590e+02 2.346960642e+02 2.770366729e+02 2.00 1.098171352e+02 2.184133327e+02 2.570017170e+02 2.02 1.017384974e+02 2.033762975e+02 2.387967024e+02 2.04 9.438477242e+01 1.895061944e+02 2.222571216e+02 2.06 8.768066984e+01 1.767208961e+02 2.072059606e+02 2.08 8.156184274e+01 1.649361177e+02 1.934597136e+02 2.10 7.597334925e+01 1.540664769e+02 1.808378573e+02 2.12 7.086519874e+01 1.440265205e+02 1.691753720e+02 2.14 6.618925746e+01 1.347321159e+02 1.583358437e+02 2.16 6.189906424e+01 1.261024779e+02 1.482201226e+02 2.18 5.795038968e+01 1.180624776e+02 1.387650539e+02 2.20 5.430129012e+01 1.105445938e+02 1.299319116e+02 2.22 5.091175644e+01 1.034902908e+02 1.216923926e+02 2.24 4.774363449e+01 9.685111036e+01 1.140200045e+02 2.26 4.476149584e+01 9.058962163e+01 1.068867237e+02 2.28 4.193433913e+01 8.467946735e+01 1.002621892e+02 2.30 3.923733280e+01 7.910346692e+01 9.411375348e+01 2.32 3.665285544e+01 7.384997568e+01 8.840672800e+01 2.34 3.417029229e+01 6.890914968e+01 8.310476724e+01 2.36 3.178444024e+01 6.427076019e+01 7.817041318e+01 2.38 2.949312438e+01 5.992357426e+01 7.356580995e+01 2.40 2.729520021e+01 5.585528434e+01 6.925359172e+01 2.42 2.518967239e+01 5.205249127e+01 6.519793703e+01 2.44 2.317556677e+01 4.850071758e+01 6.136577036e+01 2.46 2.125193949e+01 4.518446609e+01 5.772805466e+01 2.48 1.941786667e+01 4.208733864e+01 5.426100435e+01 2.50 1.767243003e+01 3.919223251e+01 5.094687888e+01 2.52 1.601470254e+01 3.648162911e+01 4.777396211e+01 2.54 1.444373406e+01 3.393798749e+01 4.473552787e+01 2.56 1.295853724e+01 3.154424373e+01 4.182804948e+01 2.58 1.155807332e+01 2.928439850e+01 3.904938111e+01 2.60 1.024123823e+01 2.714414438e+01 3.639762199e+01 2.62 9.006848810e+00 2.511144609e+01 3.387075364e+01 2.64 7.853629253e+00 2.317694945e+01 3.146660348e+01 2.66 6.780197957e+00 2.133408123e+01 2.918283401e+01 2.68 5.785054798e+00 1.957874552e+01 2.701692365e+01 2.70 4.866568991e+00 1.790864722e+01 2.496614853e+01 2.72 4.022967760e+00 1.632245174e+01 2.302756693e+01 2.74 3.252325922e+00 1.481909700e+01 2.119800721e+01 2.76 2.552556686e+00 1.339745668e+01 1.947406013e+01 2.78 1.921403892e+00 1.205627473e+01 1.785207693e+01 2.80 1.356435995e+00 1.079417074e+01 1.632817427e+01 2.82 8.550421059e-01 9.609634428e+00 1.489824778e+01 2.84 4.144304595e-01 8.501014800e+00 1.355799571e+01 2.86 3.162965663e-02 7.466510452e+00 1.230295423e+01 2.88 -2.965068991e-01 6.504161685e+00 1.112854618e+01 2.90 -5.732929892e-01 5.611844848e+00 1.003014327e+01 2.92 -8.021975951e-01 4.787270005e+00 9.003143089e+00 2.94 -9.868285758e-01 4.027981962e+00 8.043058045e+00 2.96 -1.130911688e+00 3.331365922e+00 7.145613634e+00 2.98 -1.238264709e+00 2.694658404e+00 6.306848710e+00 3.00 -1.312766518e+00 2.114964487e+00 5.523208426e+00 3.02 -1.358321147e+00 1.589282130e+00 4.791615677e+00 3.04 -1.378816989e+00 1.114534498e+00 4.109506248e+00 3.06 -1.378081565e+00 6.876102994e-01 3.474813114e+00 3.08 -1.359832527e+00 3.054122510e-01 2.885892371e+00 3.10 -1.327625884e+00 -3.508806721e-02 2.341397579e+00 3.12 -1.284802775e+00 -3.367920103e-01 1.840127583e+00 3.14 -1.234436529e+00 -6.024177646e-01 1.380888020e+00 3.16 -1.179282205e+00 -8.344544470e-01 9.624037475e-01 3.18 -1.121731338e+00 -1.035136827e+00 5.832917046e-01 3.20 -1.063775280e+00 -1.206451570e+00 2.420692323e-01 3.22 -1.006981207e+00 -1.350182217e+00 -6.283396835e-02 3.24 -9.524856419e-01 -1.467990014e+00 -3.330702252e-01 3.26 -9.010107986e-01 -1.561511559e+00 -5.703700680e-01 3.28 -8.529086068e-01 -1.632439537e+00 -7.765371599e-01 3.30 -8.082349394e-01 -1.682555158e+00 -9.534414567e-01 3.32 -7.668507758e-01 -1.713710207e+00 -1.103010464e+00 3.34 -7.285370363e-01 -1.727790392e+00 -1.227218463e+00 3.36 -6.930973017e-01 -1.726688332e+00 -1.328073654e+00 3.38 -6.604149691e-01 -1.712285879e+00 -1.407603182e+00 3.40 -6.304416180e-01 -1.686437467e+00 -1.467836035e+00 3.42 -6.031287546e-01 -1.650952196e+00 -1.510783929e+00 3.44 -5.783537526e-01 -1.607574681e+00 -1.538420320e+00 3.46 -5.558861645e-01 -1.557964944e+00 -1.552657804e+00 3.48 -5.353946751e-01 -1.503677694e+00 -1.555324269e+00 3.50 -5.164732716e-01 -1.446141476e+00 -1.548138324e+00 3.52 -4.986765117e-01 -1.386638304e+00 -1.532684677e+00 3.54 -4.815605538e-01 -1.326284566e+00 -1.510390403e+00 3.56 -4.647254419e-01 -1.266014211e+00 -1.482503335e+00 3.58 -4.478518225e-01 -1.206565550e+00 -1.450074174e+00 3.60 -4.307240716e-01 -1.148473269e+00 -1.413944412e+00 3.62 -4.132334441e-01 -1.092067662e+00 -1.374742646e+00 3.64 -3.953605104e-01 -1.037483296e+00 -1.332892242e+00 3.66 -3.771445174e-01 -9.846793247e-01 -1.288633343e+00 3.68 -3.586531478e-01 -9.334730330e-01 -1.242061413e+00 3.70 -3.399633483e-01 -8.835866499e-01 -1.193182293e+00 3.72 -3.211539199e-01 -8.347045434e-01 -1.141979715e+00 3.74 -3.023038947e-01 -7.865338637e-01 -1.088485399e+00 3.76 -2.834922073e-01 -7.388575569e-01 -1.032836241e+00 3.78 -2.647974478e-01 -6.915671459e-01 -9.753015422e-01 3.80 -2.462975743e-01 -6.446671872e-01 -9.162709513e-01 3.82 -2.280695807e-01 -5.982546484e-01 -8.562115734e-01 3.84 -2.101891162e-01 -5.524879042e-01 -7.956194793e-01 3.86 -1.927300549e-01 -5.075600791e-01 -7.349883539e-01 3.88 -1.757640135e-01 -4.636802903e-01 -6.747969608e-01 3.90 -1.593598140e-01 -4.210599661e-01 -6.155043363e-01 3.92 -1.435828933e-01 -3.799036367e-01 -5.575461284e-01 3.94 -1.284946587e-01 -3.404039376e-01 -5.013309012e-01 3.96 -1.141517920e-01 -3.027388619e-01 -4.472363845e-01 3.98 -1.006055060e-01 -2.670695617e-01 -3.956057174e-01 4.00 -8.790076130e-02 -2.335381545e-01 -3.467437442e-01 4.02 -7.607545313e-02 -2.022654962e-01 -3.009134313e-01 4.04 -6.515958303e-02 -1.733489594e-01 -2.583324829e-01 4.06 -5.517443582e-02 -1.468602741e-01 -2.191702478e-01 4.08 -4.613178812e-02 -1.228435009e-01 -1.835450229e-01 4.10 -3.803318296e-02 -1.013132254e-01 -1.515218802e-01 4.12 -3.086931334e-02 -8.225308580e-02 -1.231111609e-01 4.14 -2.461956724e-02 -6.561476425e-02 -9.826780926e-02 4.16 -1.925179647e-02 -5.131760050e-02 -7.689174161e-02 4.18 -1.472238019e-02 -3.924900536e-02 -5.882947304e-02 4.20 -1.097666028e-02 -2.926586754e-02 -4.387724187e-02 4.22 -7.949826305e-03 -2.119714933e-02 -3.178587563e-02 4.24 -5.568319708e-03 -1.484784575e-02 -2.226761555e-02 4.26 -3.751804775e-03 -1.000442581e-02 -1.500504264e-02 4.28 -2.415713912e-03 -6.441770378e-03 -9.662105342e-03 4.30 -1.474310973e-03 -3.931455481e-03 -5.897016381e-03 4.32 -8.441283331e-04 -2.250998364e-03 -3.376454132e-03 4.34 -4.475250910e-04 -1.193397965e-03 -1.790087554e-03 4.36 -2.160012144e-04 -5.760028450e-04 -8.640026444e-04 4.38 -9.281710387e-05 -2.475122255e-04 -3.712681261e-04 4.40 -3.445811386e-05 -9.188829890e-05 -1.378324288e-04 4.42 -1.060433438e-05 -2.827822473e-05 -4.241733595e-05 4.44 -2.551263101e-06 -6.803368261e-06 -1.020505235e-05 4.46 -4.403737808e-07 -1.174330082e-06 -1.761495123e-06 4.48 -4.783788605e-08 -1.275676961e-07 -1.913515442e-07 4.50 -2.649752565e-09 -7.066006839e-09 -1.059901026e-08 4.52 -5.217142943e-11 -1.391238118e-10 -2.086857177e-10 4.54 -1.860005514e-13 -4.960014705e-13 -7.440022058e-13 4.56 -2.890825636e-17 -7.708868364e-17 -1.156330255e-16 4.58 -5.273595877e-24 -1.406292234e-23 -2.109438351e-23 4.60 -3.617002235e-39 -9.645339294e-39 -1.446800894e-38 4.62 -7.033445482e-105 -1.875585462e-104 -2.813378193e-104 4.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 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