# 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 = BrCl3 # 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 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 8.907011334e+02 nan nan 1.12 8.355974293e+02 nan nan 1.14 7.844713749e+02 nan nan 1.16 7.369767039e+02 nan nan 1.18 6.928113933e+02 nan nan 1.20 6.517040400e+02 8.906413710e+02 nan 1.22 6.133958062e+02 nan nan 1.24 5.776615779e+02 nan nan 1.26 5.442937269e+02 7.483443700e+02 nan 1.28 5.131109132e+02 7.069811728e+02 7.831077455e+02 1.30 4.839475606e+02 6.682712355e+02 7.407033381e+02 1.32 4.566485691e+02 6.320109822e+02 7.009581451e+02 1.34 4.310779631e+02 5.980070889e+02 6.636720468e+02 1.36 4.071034797e+02 5.660797440e+02 6.286560129e+02 1.38 3.846206033e+02 5.360838815e+02 5.957449614e+02 1.40 3.635249563e+02 5.078700262e+02 5.647892752e+02 1.42 3.437144526e+02 4.813176582e+02 5.356479807e+02 1.44 3.250958036e+02 4.563147002e+02 5.082065763e+02 1.46 3.075914767e+02 4.327651781e+02 4.823527252e+02 1.48 2.911216004e+02 4.105765823e+02 4.579825689e+02 1.50 2.756163050e+02 3.896571020e+02 4.350055714e+02 1.52 2.610123900e+02 3.699358722e+02 4.133288890e+02 1.54 2.472474007e+02 3.513290376e+02 3.928721185e+02 1.56 2.342654117e+02 3.337783356e+02 3.735491020e+02 1.58 2.220153172e+02 3.172119750e+02 3.552922087e+02 1.60 2.104485250e+02 3.015588992e+02 3.380286779e+02 1.62 1.995219266e+02 2.867589367e+02 3.216907538e+02 1.64 1.891944565e+02 2.727550314e+02 3.062179972e+02 1.66 1.794309665e+02 2.594931684e+02 2.915542141e+02 1.68 1.701946655e+02 2.469251545e+02 2.776514518e+02 1.70 1.614562321e+02 2.350046218e+02 2.644618660e+02 1.72 1.531881745e+02 2.236895378e+02 2.519413680e+02 1.74 1.453609015e+02 2.129419697e+02 2.400550610e+02 1.76 1.379522301e+02 2.027307368e+02 2.287666425e+02 1.78 1.309383303e+02 1.930280401e+02 2.180453766e+02 1.80 1.242942192e+02 1.838081393e+02 2.078598152e+02 1.82 1.180016530e+02 1.750454037e+02 1.981805505e+02 1.84 1.120414585e+02 1.667212359e+02 1.889743574e+02 1.86 1.063941421e+02 1.588137177e+02 1.802228561e+02 1.88 1.010432849e+02 1.513019865e+02 1.718979093e+02 1.90 9.597188989e+01 1.441649984e+02 1.639795755e+02 1.92 9.116310521e+01 1.373827588e+02 1.564448105e+02 1.94 8.660223698e+01 1.309355992e+02 1.492760181e+02 1.96 8.227356918e+01 1.248079362e+02 1.424536116e+02 1.98 7.816556098e+01 1.189827755e+02 1.359595135e+02 2.00 7.426488390e+01 1.134447107e+02 1.297746956e+02 2.02 7.055770618e+01 1.081778446e+02 1.238863443e+02 2.04 6.703451661e+01 1.031673435e+02 1.182782579e+02 2.06 6.368453935e+01 9.840014312e+01 1.129367841e+02 2.08 6.049726731e+01 9.386305962e+01 1.078476346e+02 2.10 5.746330679e+01 8.954375820e+01 1.029954203e+02 2.12 5.457416660e+01 8.543041960e+01 9.837007917e+01 2.14 5.182054551e+01 8.151215026e+01 9.395860267e+01 2.16 4.919571751e+01 7.777829358e+01 8.974869366e+01 2.18 4.669492278e+01 7.421855870e+01 8.572864021e+01 2.20 4.431141079e+01 7.082169972e+01 8.188626645e+01 2.22 4.203977838e+01 6.757905125e+01 7.821289250e+01 2.24 3.987595731e+01 6.448270393e+01 7.470077644e+01 2.26 3.781563502e+01 6.152249501e+01 7.133994301e+01 2.28 3.585452947e+01 5.869220837e+01 6.812504210e+01 2.30 3.398861430e+01 5.598415225e+01 6.504911332e+01 2.32 3.221401947e+01 5.339136789e+01 6.210593242e+01 2.34 3.052583266e+01 5.090537692e+01 5.928931346e+01 2.36 2.892169169e+01 4.852344288e+01 5.659479647e+01 2.38 2.739788190e+01 4.624077638e+01 5.401758639e+01 2.40 2.595038969e+01 4.405285583e+01 5.155304254e+01 2.42 2.457404902e+01 4.195573145e+01 4.919668875e+01 2.44 2.326696161e+01 3.994571533e+01 4.694409561e+01 2.46 2.202533001e+01 3.801990689e+01 4.479099536e+01 2.48 2.084549078e+01 3.617566513e+01 4.273315407e+01 2.50 1.972343941e+01 3.441041801e+01 4.076356200e+01 2.52 1.865532622e+01 3.272176936e+01 3.888141713e+01 2.54 1.763947368e+01 3.110744573e+01 3.708277915e+01 2.56 1.667287633e+01 2.956398011e+01 3.536165404e+01 2.58 1.575281598e+01 2.809065483e+01 3.371661371e+01 2.60 1.487685208e+01 2.668559754e+01 3.214369518e+01 2.62 1.404280474e+01 2.534484681e+01 3.063920981e+01 2.64 1.324873142e+01 2.406769589e+01 2.919973768e+01 2.66 1.249289861e+01 2.285282488e+01 2.782211801e+01 2.68 1.177375022e+01 2.169726319e+01 2.650343555e+01 2.70 1.108987434e+01 2.059894301e+01 2.524031787e+01 2.72 1.043997006e+01 1.955599139e+01 2.403113822e+01 2.74 9.822815919e+00 1.856595506e+01 2.287362275e+01 2.76 9.237241243e+00 1.762638860e+01 2.176559974e+01 2.78 8.682101469e+00 1.673484909e+01 2.070505715e+01 2.80 8.156257765e+00 1.588889592e+01 1.969012167e+01 2.82 7.657879249e+00 1.508609562e+01 1.871895616e+01 2.84 7.186662988e+00 1.432403120e+01 1.779000676e+01 2.86 6.741404538e+00 1.359988830e+01 1.690172712e+01 2.88 6.320842219e+00 1.291177920e+01 1.605263087e+01 2.90 5.923702387e+00 1.225752747e+01 1.524130232e+01 2.92 5.548703576e+00 1.163490262e+01 1.446638762e+01 2.94 5.194076289e+00 1.104178192e+01 1.372640774e+01 2.96 4.858075918e+00 1.047616586e+01 1.301914401e+01 2.98 4.540839647e+00 9.936165881e+00 1.234491945e+01 3.00 4.241030329e+00 9.420053728e+00 1.170245074e+01 3.02 3.957372247e+00 8.926323052e+00 1.108978546e+01 3.04 3.688657314e+00 8.453562963e+00 1.050646437e+01 3.06 3.433750570e+00 8.000519078e+00 9.951470999e+00 3.08 3.191594705e+00 7.566088485e+00 9.423580142e+00 3.10 2.961213403e+00 7.149311112e+00 8.921582955e+00 3.12 2.741713356e+00 6.749357975e+00 8.444280006e+00 3.14 2.532284861e+00 6.365516905e+00 7.990476853e+00 3.16 2.332200963e+00 5.997176452e+00 7.558982302e+00 3.18 2.140815208e+00 5.643808728e+00 7.148609296e+00 3.20 1.957558086e+00 5.304951939e+00 6.758178285e+00 3.22 1.781932348e+00 4.980193326e+00 6.386522724e+00 3.24 1.613507384e+00 4.669153179e+00 6.032496282e+00 3.26 1.451912896e+00 4.371470443e+00 5.694981239e+00 3.28 1.296832115e+00 4.086790366e+00 5.372897526e+00 3.30 1.147619380e+00 3.814420739e+00 5.064460960e+00 3.32 1.004426198e+00 3.554331466e+00 4.769457955e+00 3.34 8.671518451e-01 3.306222667e+00 4.487167880e+00 3.36 7.356012624e-01 3.069652757e+00 4.216697888e+00 3.38 6.096047170e-01 2.843947273e+00 3.957238501e+00 3.40 4.890119591e-01 2.628967095e+00 3.708065093e+00 3.42 3.736871211e-01 2.424228587e+00 3.468537531e+00 3.44 2.634821871e-01 2.228629731e+00 3.238053609e+00 3.46 1.582657788e-01 2.041856183e+00 3.016109915e+00 3.48 5.797155289e-02 1.864134234e+00 2.802398974e+00 3.50 -3.751772543e-02 1.694924246e+00 2.596575174e+00 3.52 -1.288746151e-01 1.533235576e+00 2.398353367e+00 3.54 -2.161465817e-01 1.378877931e+00 2.207500650e+00 3.56 -2.986958502e-01 1.231741300e+00 2.023827829e+00 3.58 -3.766990726e-01 1.091363410e+00 1.847180859e+00 3.60 -4.503241940e-01 9.573215659e-01 1.677432534e+00 3.62 -5.197315875e-01 8.292323731e-01 1.514474644e+00 3.64 -5.850749876e-01 7.067507938e-01 1.358210794e+00 3.66 -6.465022359e-01 5.895686077e-01 1.208550022e+00 3.68 -7.041558531e-01 4.774123393e-01 1.065401316e+00 3.70 -7.581734597e-01 3.700407459e-01 9.286690775e-01 3.72 -8.086880654e-01 2.672419675e-01 7.982495408e-01 3.74 -8.560862323e-01 1.688304455e-01 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-3.141670058e-02 -1.599526638e-01 -2.399289958e-01 5.90 -2.870795775e-02 -1.490683849e-01 -2.236025773e-01 5.92 -2.617433905e-02 -1.386479503e-01 -2.079719255e-01 5.94 -2.380818692e-02 -1.286947865e-01 -1.930421797e-01 5.96 -2.160197234e-02 -1.192100936e-01 -1.788151403e-01 5.98 -1.954829832e-02 -1.101929298e-01 -1.652893947e-01 6.00 -1.763990341e-02 -1.016403122e-01 -1.524604683e-01