# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = BrId3 # 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 2024-11-27 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 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 nan nan nan 1.14 nan nan nan 1.16 1.917486039e+03 nan nan 1.18 1.803728666e+03 nan nan 1.20 1.697796556e+03 nan nan 1.22 1.599051054e+03 nan nan 1.24 1.506921266e+03 nan nan 1.26 1.420892261e+03 nan nan 1.28 1.340486228e+03 nan nan 1.30 1.265278737e+03 1.740670592e+03 nan 1.32 1.194874763e+03 1.647147101e+03 1.824607528e+03 1.34 1.128917528e+03 1.559427891e+03 1.728508058e+03 1.36 1.067078071e+03 1.477085694e+03 1.638277851e+03 1.38 1.009050848e+03 1.399740042e+03 1.553488268e+03 1.40 9.545644412e+02 1.327032525e+03 1.473753885e+03 1.42 9.033614850e+02 1.258635152e+03 1.398718491e+03 1.44 8.552170651e+02 1.194245750e+03 1.328052070e+03 1.46 8.099217411e+02 1.133590806e+03 1.261458968e+03 1.48 7.672809941e+02 1.076410160e+03 1.198658323e+03 1.50 7.271185170e+02 1.022470335e+03 1.139397405e+03 1.52 6.892700258e+02 9.715555562e+02 1.083445840e+03 1.54 6.535866205e+02 9.234733112e+02 1.030586760e+03 1.56 6.199282290e+02 8.780393978e+02 9.806223075e+02 1.58 5.881660178e+02 8.350905820e+02 9.333707337e+02 1.60 5.581755946e+02 7.944723764e+02 8.886653252e+02 1.62 5.298474454e+02 7.560398518e+02 8.463465993e+02 1.64 5.030759755e+02 7.196651575e+02 8.062679851e+02 1.66 4.777641176e+02 6.852217980e+02 7.682940177e+02 1.68 4.538214159e+02 6.525936388e+02 7.322997803e+02 1.70 4.311640115e+02 6.216723434e+02 6.981621056e+02 1.72 4.097114333e+02 5.923528534e+02 6.657737787e+02 1.74 3.893914464e+02 5.645406952e+02 6.350269957e+02 1.76 3.701365213e+02 5.381476778e+02 6.058292003e+02 1.78 3.518835801e+02 5.130873094e+02 5.780901178e+02 1.80 3.345743916e+02 4.892809840e+02 5.517247113e+02 1.82 3.181556671e+02 4.666574864e+02 5.266572974e+02 1.84 3.025761893e+02 4.451483135e+02 5.028139997e+02 1.86 2.877910862e+02 4.246902607e+02 4.801277550e+02 1.88 2.737552452e+02 4.052252598e+02 4.585374953e+02 1.90 2.604308856e+02 3.866996770e+02 4.379832093e+02 1.92 2.477798870e+02 3.690644931e+02 4.184101551e+02 1.94 2.357664968e+02 3.522728511e+02 3.997678190e+02 1.96 2.243563107e+02 3.362817935e+02 3.820072966e+02 1.98 2.135181198e+02 3.210513705e+02 3.650809376e+02 2.00 2.032216166e+02 3.065430683e+02 3.489466580e+02 2.02 1.934380021e+02 2.927195612e+02 3.335651725e+02 2.04 1.841412292e+02 2.795476566e+02 3.188964302e+02 2.06 1.753050893e+02 2.669944860e+02 3.049044358e+02 2.08 1.669047730e+02 2.550293034e+02 2.915566995e+02 2.10 1.589167298e+02 2.436220680e+02 2.788205706e+02 2.12 1.513183384e+02 2.327461267e+02 2.666649499e+02 2.14 1.440878596e+02 2.223746393e+02 2.550606538e+02 2.16 1.372069242e+02 2.124818467e+02 2.439809058e+02 2.18 1.306556352e+02 2.030452599e+02 2.334007023e+02 2.20 1.244173492e+02 1.940423075e+02 2.232954742e+02 2.22 1.184752295e+02 1.854511930e+02 2.136416200e+02 2.24 1.128135530e+02 1.772513092e+02 2.044174184e+02 2.26 1.074176538e+02 1.694225841e+02 1.956022154e+02 2.28 1.022738655e+02 1.619472119e+02 1.871759475e+02 2.30 9.736946354e+01 1.548076452e+02 1.791195892e+02 2.32 9.269260549e+01 1.479871223e+02 1.714148493e+02 2.34 8.823212167e+01 1.414697304e+02 1.640440794e+02 2.36 8.397771735e+01 1.352403676e+02 1.569924703e+02 2.38 7.991985837e+01 1.292839497e+02 1.502438337e+02 2.40 7.604891988e+01 1.235877419e+02 1.437847020e+02 2.42 7.235772921e+01 1.181391536e+02 1.376018208e+02 2.44 6.883806429e+01 1.129257951e+02 1.316823694e+02 2.46 6.548189390e+01 1.079354417e+02 1.260133423e+02 2.48 6.228258895e+01 1.031587704e+02 1.205849738e+02 2.50 5.923316483e+01 9.858571461e+01 1.153866997e+02 2.52 5.632687836e+01 9.420679499e+01 1.104084701e+02 2.54 5.355724001e+01 9.001318420e+01 1.056407972e+02 2.56 5.091798717e+01 8.599666015e+01 1.010746859e+02 2.58 4.840306821e+01 8.214955690e+01 9.670157367e+01 2.60 4.600632144e+01 7.846408561e+01 9.251312189e+01 2.62 4.372228225e+01 7.493389801e+01 8.850157788e+01 2.64 4.154554991e+01 7.155330193e+01 8.465955949e+01 2.66 3.947047595e+01 6.831626414e+01 8.097979477e+01 2.68 3.749279500e+01 6.521709366e+01 7.745528885e+01 2.70 3.560743083e+01 6.225039747e+01 7.407809063e+01 2.72 3.381045059e+01 5.941104138e+01 7.084325082e+01 2.74 3.209746580e+01 5.669411626e+01 6.774460907e+01 2.76 3.046436676e+01 5.409449563e+01 6.477612771e+01 2.78 2.890731144e+01 5.160794535e+01 6.193118202e+01 2.80 2.742271190e+01 4.923036689e+01 5.920491336e+01 2.82 2.600721862e+01 4.695745237e+01 5.659268809e+01 2.84 2.465770329e+01 4.478430522e+01 5.408956195e+01 2.86 2.337124016e+01 4.270731347e+01 5.169079233e+01 2.88 2.214508686e+01 4.072325094e+01 4.939188682e+01 2.90 2.097666492e+01 3.882820948e+01 4.718860738e+01 2.92 1.986354064e+01 3.701805787e+01 4.507695320e+01 2.94 1.880340673e+01 3.528925236e+01 4.305314342e+01 2.96 1.779406509e+01 3.363864350e+01 4.111359981e+01 2.98 1.683341114e+01 3.206270164e+01 3.925493001e+01 3.00 1.591941982e+01 3.055802275e+01 3.747373803e+01 3.02 1.505013356e+01 2.912137967e+01 3.576702393e+01 3.04 1.422365221e+01 2.774959087e+01 3.413205542e+01 3.06 1.343812504e+01 2.643958203e+01 3.256601082e+01 3.08 1.269174465e+01 2.518838688e+01 3.106619042e+01 3.10 1.198263918e+01 2.399314882e+01 2.963000566e+01 3.12 1.130872063e+01 2.285112336e+01 2.825496972e+01 3.14 1.066864760e+01 2.175968083e+01 2.693868931e+01 3.16 1.006102805e+01 2.071630917e+01 2.567885762e+01 3.18 9.484251519e+00 1.971850997e+01 2.447303624e+01 3.20 8.936694302e+00 1.876401986e+01 2.331897622e+01 3.22 8.416786303e+00 1.785085373e+01 2.221505963e+01 3.24 7.923013023e+00 1.697697294e+01 2.115923685e+01 3.26 7.453917992e+00 1.614046420e+01 2.014952842e+01 3.28 7.008033233e+00 1.533953696e+01 1.918387642e+01 3.30 6.583883726e+00 1.457251963e+01 1.826014411e+01 3.32 6.180500576e+00 1.383785471e+01 1.737713398e+01 3.34 5.796666214e+00 1.313409301e+01 1.653307102e+01 3.36 5.431236571e+00 1.245988689e+01 1.572624147e+01 3.38 5.083141505e+00 1.181398299e+01 1.495498987e+01 3.40 4.751384555e+00 1.119521432e+01 1.421771679e+01 3.42 4.435041995e+00 1.060249208e+01 1.351287714e+01 3.44 4.133238961e+00 1.003479747e+01 1.283893479e+01 3.46 3.845179410e+00 9.491173476e+00 1.219442673e+01 3.48 3.570194310e+00 8.970717013e+00 1.157806556e+01 3.50 3.307624218e+00 8.472571505e+00 1.098851236e+01 3.52 3.056868181e+00 7.995920021e+00 1.042448337e+01 3.54 2.817379141e+00 7.539979129e+00 9.884750732e+00 3.56 2.588659078e+00 7.103881759e+00 9.368143214e+00 3.58 2.370254002e+00 6.686972022e+00 8.873546872e+00 3.60 2.161748926e+00 6.288613485e+00 8.399905518e+00 3.62 1.962762928e+00 5.908102717e+00 7.946220901e+00 3.64 1.772944411e+00 5.544752618e+00 7.511552520e+00 3.66 1.591966642e+00 5.197890823e+00 7.095017014e+00 3.68 1.419337278e+00 4.866693107e+00 6.695414337e+00 3.70 1.254978497e+00 4.550702005e+00 6.312393856e+00 3.72 1.098634470e+00 4.248926698e+00 5.945273774e+00 3.74 9.500318180e-01 3.961078240e+00 5.593365156e+00 3.76 8.089076167e-01 3.686695453e+00 5.256029752e+00 3.78 6.750072832e-01 3.425164680e+00 4.932676351e+00 3.80 5.480829082e-01 3.175894454e+00 4.622756938e+00 3.82 4.278919996e-01 2.938315961e+00 4.325762727e+00 3.84 3.141965947e-01 2.711475633e+00 4.041220162e+00 3.86 2.067626933e-01 2.495229243e+00 3.768686958e+00 3.88 1.053599612e-01 2.289221343e+00 3.507748259e+00 3.90 9.761652989e-03 2.092954713e+00 3.258012978e+00 3.92 -8.038983578e-02 1.905960218e+00 3.019110373e+00 3.94 -1.655910727e-01 1.727796104e+00 2.790686899e+00 3.96 -2.457021854e-01 1.558047166e+00 2.572403377e+00 3.98 -3.207821503e-01 1.396323764e+00 2.363932486e+00 4.00 -3.910111612e-01 1.242260715e+00 2.164956610e+00 4.02 -4.565976641e-01 1.095516082e+00 1.975166016e+00 4.04 -5.177594037e-01 9.557698593e-01 1.794257373e+00 4.06 -5.747039875e-01 8.227225960e-01 1.621932584e+00 4.08 -6.276292515e-01 6.960939727e-01 1.457897919e+00 4.10 -6.767236113e-01 5.756213539e-01 1.301782796e+00 4.12 -7.221664019e-01 4.610583438e-01 1.153013431e+00 4.14 -7.641282060e-01 3.521733658e-01 1.011776642e+00 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-5.417572195e-01 5.94 -9.629225444e-02 -3.594973544e-01 -5.226884118e-01 5.96 -9.174397663e-02 -3.454871587e-01 -5.037362376e-01 5.98 -8.739154241e-02 -3.317056976e-01 -4.849287231e-01 6.00 -8.339932441e-02 -3.181616032e-01 -4.662933801e-01