# 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 = BrNa3 # 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 nan nan nan 1.12 nan nan nan 1.14 1.644989518e+03 nan nan 1.16 1.424315748e+03 nan nan 1.18 1.236745706e+03 nan nan 1.20 1.076815065e+03 nan nan 1.22 9.399726957e+02 nan nan 1.24 8.226246981e+02 nan nan 1.26 7.215541137e+02 nan nan 1.28 6.342809327e+02 1.292100141e+03 nan 1.30 5.587300916e+02 1.136735346e+03 1.420990650e+03 1.32 4.931499173e+02 1.002610612e+03 1.252607384e+03 1.34 4.363152868e+02 8.859803994e+02 1.106907010e+03 1.36 3.866849788e+02 7.846221298e+02 9.800628986e+02 1.38 3.433568961e+02 6.961901718e+02 8.694999996e+02 1.40 3.053539605e+02 6.187710397e+02 7.727303979e+02 1.42 2.719999456e+02 5.511581850e+02 6.882382330e+02 1.44 2.426300064e+02 4.916980782e+02 6.139884407e+02 1.46 2.168416634e+02 4.392894933e+02 5.488127622e+02 1.48 1.940401763e+02 3.931434084e+02 4.913802437e+02 1.50 1.738944670e+02 3.523437205e+02 4.405942709e+02 1.52 1.560568324e+02 3.162045154e+02 3.956531160e+02 1.54 1.401956671e+02 2.842846546e+02 3.557804399e+02 1.56 1.260985519e+02 2.559703775e+02 3.204446058e+02 1.58 1.135319294e+02 2.307288260e+02 2.890683717e+02 1.60 1.023130434e+02 2.082082292e+02 2.610694911e+02 1.62 9.233733565e+01 1.881481264e+02 2.361125883e+02 1.64 8.340254056e+01 1.702219925e+02 2.138402408e+02 1.66 7.537875825e+01 1.541391796e+02 1.938594570e+02 1.68 6.817454189e+01 1.396940659e+02 1.759179401e+02 1.70 6.169783529e+01 1.267247625e+02 1.598412094e+02 1.72 5.585932058e+01 1.150887329e+02 1.453583877e+02 1.74 5.059166515e+01 1.045939804e+02 1.322930506e+02 1.76 4.583994039e+01 9.511779110e+01 1.205035071e+02 1.78 4.154218930e+01 8.655325610e+01 1.098794138e+02 1.80 3.764998436e+01 7.880724819e+01 1.002543440e+02 1.82 3.411898837e+01 7.180505006e+01 9.152796124e+01 1.84 3.091470214e+01 6.548844153e+01 8.361068261e+01 1.86 2.801155831e+01 5.974873468e+01 7.644425567e+01 1.88 2.536653937e+01 5.452905584e+01 6.993671180e+01 1.90 2.295504893e+01 4.977880494e+01 6.400439951e+01 1.92 2.075334087e+01 4.545357034e+01 5.859232697e+01 1.94 1.874012633e+01 4.151454952e+01 5.365035498e+01 1.96 1.691055926e+01 3.793298514e+01 4.913859668e+01 1.98 1.523692237e+01 3.467103375e+01 4.502156814e+01 2.00 1.370513384e+01 3.168581552e+01 4.125057957e+01 2.02 1.230282024e+01 2.894977583e+01 3.779467822e+01 2.04 1.101874553e+01 2.644245670e+01 3.462552715e+01 2.06 9.842538734e+00 2.414158215e+01 3.171702556e+01 2.08 8.768149352e+00 2.202800220e+01 2.904687320e+01 2.10 7.783383460e+00 2.008594480e+01 2.660492669e+01 2.12 6.879912820e+00 1.830309172e+01 2.435852491e+01 2.14 6.051756171e+00 1.666473884e+01 2.229046133e+01 2.16 5.292632039e+00 1.515543114e+01 2.038595223e+01 2.18 4.596822852e+00 1.376210729e+01 1.863114704e+01 2.20 3.959408422e+00 1.247544127e+01 1.701413064e+01 2.22 3.376413186e+00 1.128653118e+01 1.552371617e+01 2.24 2.843975960e+00 1.018743523e+01 1.415217601e+01 2.26 2.355721195e+00 9.170994329e+00 1.289416335e+01 2.28 1.907621983e+00 8.230761394e+00 1.173142057e+01 2.30 1.497811675e+00 7.360408958e+00 1.065636965e+01 2.32 1.123502947e+00 6.555129904e+00 9.661113828e+00 2.34 7.819512481e-01 5.811907322e+00 8.739969208e+00 2.36 4.708202283e-01 5.124977057e+00 7.888132041e+00 2.38 1.869860901e-01 4.492564025e+00 7.100104410e+00 2.40 -7.121408725e-02 3.907175193e+00 6.370872379e+00 2.42 -3.047598626e-01 3.365429370e+00 5.695721277e+00 2.44 -5.167093706e-01 2.864171373e+00 5.071282007e+00 2.46 -7.087687660e-01 2.400844219e+00 4.493033831e+00 2.48 -8.823746794e-01 1.972992647e+00 3.957558830e+00 2.50 -1.038931379e+00 1.578201600e+00 3.461390771e+00 2.52 -1.179737370e+00 1.213949724e+00 3.001581844e+00 2.54 -1.305984626e+00 8.784905480e-01 2.575466633e+00 2.56 -1.418774634e+00 5.698329097e-01 2.180608580e+00 2.58 -1.519127150e+00 2.859725530e-01 1.814778256e+00 2.60 -1.607987974e+00 2.479570397e-02 1.475933010e+00 2.62 -1.686235789e+00 -2.145417627e-01 1.162198081e+00 2.64 -1.754681722e+00 -4.335200392e-01 8.718331614e-01 2.66 -1.814024769e+00 -6.336083836e-01 6.031218707e-01 2.68 -1.865009602e+00 -8.161460318e-01 3.547847561e-01 2.70 -1.908362874e+00 -9.822290673e-01 1.261685974e-01 2.72 -1.944690194e+00 -1.134406618e+00 -8.461504905e-02 2.74 -1.974564211e+00 -1.272292308e+00 -2.790543698e-01 2.76 -1.998528685e+00 -1.396781142e+00 -4.581783610e-01 2.78 -2.017171699e+00 -1.508944561e+00 -6.230233379e-01 2.80 -2.030828810e+00 -1.609697540e+00 -7.745342706e-01 2.82 -2.039910908e+00 -1.699925102e+00 -9.136518547e-01 2.84 -2.044805939e+00 -1.780232790e+00 -1.041128697e+00 2.86 -2.045877132e+00 -1.851311829e+00 -1.157743930e+00 2.88 -2.044133705e+00 -1.913797245e+00 -1.264243185e+00 2.90 -2.039306981e+00 -1.968280189e+00 -1.361450890e+00 2.92 -2.031470906e+00 -2.015313676e+00 -1.449922012e+00 2.94 -2.020814249e+00 -2.055404860e+00 -1.530090961e+00 2.96 -2.007589326e+00 -2.089019984e+00 -1.602531969e+00 2.98 -1.992022465e+00 -2.116626899e+00 -1.667776220e+00 3.00 -1.974288398e+00 -2.138648457e+00 -1.727848692e+00 3.02 -1.954564682e+00 -2.155410091e+00 -1.781446485e+00 3.04 -1.933068027e+00 -2.167274324e+00 -1.828956324e+00 3.06 -1.909943099e+00 -2.174581110e+00 -1.870521376e+00 3.08 -1.885322049e+00 -2.177650128e+00 -1.906779879e+00 3.10 -1.859326579e+00 -2.176782828e+00 -1.938196753e+00 3.12 -1.832069816e+00 -2.172264231e+00 -1.965082860e+00 3.14 -1.803657980e+00 -2.164276543e+00 -1.987722828e+00 3.16 -1.774191822e+00 -2.153183283e+00 -2.006377440e+00 3.18 -1.743766649e+00 -2.139228883e+00 -2.021272283e+00 3.20 -1.712476972e+00 -2.122645403e+00 -2.032634961e+00 3.22 -1.680413467e+00 -2.103599005e+00 -2.040678528e+00 3.24 -1.647719320e+00 -2.082406415e+00 -2.045699220e+00 3.26 -1.614466660e+00 -2.059259722e+00 -2.047841404e+00 3.28 -1.580677278e+00 -2.034292220e+00 -2.047140447e+00 3.30 -1.546439203e+00 -2.007689522e+00 -2.043757451e+00 3.32 -1.511837735e+00 -1.979628686e+00 -2.037842534e+00 3.34 -1.476955259e+00 -1.950283271e+00 -2.029536090e+00 3.36 -1.441872664e+00 -1.919815719e+00 -2.018976480e+00 3.38 -1.406666850e+00 -1.888448234e+00 -2.006292132e+00 3.40 -1.371411366e+00 -1.856415250e+00 -1.991606120e+00 3.42 -1.336176157e+00 -1.823624797e+00 -1.975036968e+00 3.44 -1.301049530e+00 -1.790215588e+00 -1.956743735e+00 3.46 -1.266200302e+00 -1.756316460e+00 -1.936861884e+00 3.48 -1.231697422e+00 -1.722046633e+00 -1.915401300e+00 3.50 -1.197385405e+00 -1.687515962e+00 -1.892474218e+00 3.52 -1.163326840e+00 -1.652825204e+00 -1.868189451e+00 3.54 -1.129579469e+00 -1.618066292e+00 -1.842652737e+00 3.56 -1.096193903e+00 -1.583322623e+00 -1.815967010e+00 3.58 -1.063210605e+00 -1.548669366e+00 -1.788232593e+00 3.60 -1.030668346e+00 -1.514173799e+00 -1.759547341e+00 3.62 -9.986010875e-01 -1.479895662e+00 -1.729986639e+00 3.64 -9.670383468e-01 -1.445887539e+00 -1.699664394e+00 3.66 -9.360055962e-01 -1.412195262e+00 -1.668675446e+00 3.68 -9.055246452e-01 -1.378858338e+00 -1.637107322e+00 3.70 -8.756140061e-01 -1.345910395e+00 -1.605051889e+00 3.72 -8.462889789e-01 -1.313379356e+00 -1.572585022e+00 3.74 -8.175626616e-01 -1.281288666e+00 -1.539915903e+00 3.76 -7.894457955e-01 -1.249657272e+00 -1.507088018e+00 3.78 -7.619468899e-01 -1.218499942e+00 -1.474032346e+00 3.80 -7.350726169e-01 -1.187827906e+00 -1.440829153e+00 3.82 -7.088280200e-01 -1.157649309e+00 -1.407554538e+00 3.84 -6.832166950e-01 -1.127969643e+00 -1.374280462e+00 3.86 -6.582409461e-01 -1.098792153e+00 -1.341074777e+00 3.88 -6.339019172e-01 -1.070117702e+00 -1.308001251e+00 3.90 -6.101970238e-01 -1.041946036e+00 -1.275111069e+00 3.92 -5.871284552e-01 -1.014276651e+00 -1.242469690e+00 3.94 -5.646945038e-01 -9.871072732e-01 -1.210128844e+00 3.96 -5.428925807e-01 -9.604689125e-01 -1.178136074e+00 3.98 -5.217763771e-01 -9.344635381e-01 -1.146535013e+00 4.00 -5.012871736e-01 -9.089134676e-01 -1.115365428e+00 4.02 -4.814036923e-01 -8.838202795e-01 -1.084663258e+00 4.04 -4.621232184e-01 -8.591846409e-01 -1.054460679e+00 4.06 -4.434419982e-01 -8.350067691e-01 -1.024786160e+00 4.08 -4.253553150e-01 -8.112864197e-01 -9.956645422e-01 4.10 -4.078575594e-01 -7.880228282e-01 -9.671171229e-01 4.12 -3.909422942e-01 -7.652148979e-01 -9.391617528e-01 4.14 -3.746023137e-01 -7.428612514e-01 -9.118129452e-01 4.16 -3.588296986e-01 -7.209602651e-01 -8.850819968e-01 4.18 -3.436158664e-01 -6.995100890e-01 -8.589771211e-01 4.20 -3.289516181e-01 -6.785086554e-01 -8.335035927e-01 4.22 -3.148271820e-01 -6.580355564e-01 -8.086639033e-01 4.24 -3.012322549e-01 -6.380151248e-01 -7.844579269e-01 4.26 -2.881560411e-01 -6.184159204e-01 -7.608830950e-01 4.28 -2.755872899e-01 -5.992384180e-01 -7.379345785e-01 4.30 -2.635143322e-01 -5.804823218e-01 -7.156047435e-01 4.32 -2.519251169e-01 -5.621466147e-01 -6.938856253e-01 4.34 -2.408072462e-01 -5.442296058e-01 -6.727667785e-01 4.36 -2.301480119e-01 -5.267289758e-01 -6.522362454e-01 4.38 -2.199344317e-01 -5.096418217e-01 -6.322807818e-01 4.40 -2.101532861e-01 -4.929646995e-01 -6.128860517e-01 4.42 -2.007911562e-01 -4.766936664e-01 -5.940368173e-01 4.44 -1.918344623e-01 -4.608243218e-01 -5.757171246e-01 4.46 -1.832695026e-01 -4.453518472e-01 -5.579104814e-01 4.48 -1.750825665e-01 -4.303950696e-01 -5.406000267e-01 4.50 -1.672581841e-01 -4.159591050e-01 -5.237686910e-01 4.52 -1.597842277e-01 -4.018701713e-01 -5.073993462e-01 4.54 -1.526469668e-01 -3.881256302e-01 -4.914749439e-01 4.56 -1.458326798e-01 -3.747218880e-01 -4.759786418e-01 4.58 -1.393277668e-01 -3.616557799e-01 -4.609406755e-01 4.60 -1.331187893e-01 -3.489232445e-01 -4.463224138e-01 4.62 -1.272513684e-01 -3.365198398e-01 -4.320714672e-01 4.64 -1.221196154e-01 -3.244408030e-01 -4.181745753e-01 4.66 -1.171803601e-01 -3.126810983e-01 -4.046188900e-01 4.68 -1.124272472e-01 -3.012354630e-01 -3.913921035e-01 4.70 -1.078541554e-01 -2.900984510e-01 -3.784825549e-01 4.72 -1.034548176e-01 -2.792644747e-01 -3.658791482e-01 4.74 -9.922287723e-02 -2.687278435e-01 -3.535714490e-01 4.76 -9.515194194e-02 -2.584816573e-01 -3.415497092e-01 4.78 -9.123563326e-02 -2.485196078e-01 -3.298048816e-01 4.80 -8.746763166e-02 -2.388379609e-01 -3.183286254e-01 4.82 -8.384171744e-02 -2.294309104e-01 -3.071133033e-01 4.84 -8.035180704e-02 -2.202927042e-01 -2.961519716e-01 4.86 -7.699198473e-02 -2.114176662e-01 -2.854489988e-01 4.88 -7.375652973e-02 -2.028002143e-01 -2.750213064e-01 4.90 -7.063993878e-02 -1.944348774e-01 -2.648223926e-01 4.92 -6.763694434e-02 -1.863163075e-01 -2.548491125e-01 4.94 -6.474252846e-02 -1.784392906e-01 -2.450987162e-01 4.96 -6.195193267e-02 -1.707987540e-01 -2.355688245e-01 4.98 -5.926066401e-02 -1.633897712e-01 -2.262574016e-01 5.00 -5.666449755e-02 -1.562075645e-01 -2.171627252e-01 5.02 -5.415947561e-02 -1.492475055e-01 -2.082833541e-01 5.04 -5.174190409e-02 -1.425051128e-01 -1.996180945e-01 5.06 -4.940834614e-02 -1.359760482e-01 -1.911659651e-01 5.08 -4.715561354e-02 -1.296561118e-01 -1.829261613e-01 5.10 -4.498075613e-02 -1.235412342e-01 -1.748980191e-01 5.12 -4.288104957e-02 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-1.625926652e-02 -4.378865534e-02 -6.503996341e-02 5.50 -1.527168802e-02 -4.105651159e-02 -6.108773978e-02 5.52 -1.432667117e-02 -3.844979264e-02 -5.730575369e-02 5.54 -1.342359539e-02 -3.596572507e-02 -5.369175620e-02 5.56 -1.256176279e-02 -3.360130970e-02 -5.024294040e-02 5.58 -1.174040359e-02 -3.135345559e-02 -4.695621236e-02 5.60 -1.095868180e-02 -2.922969092e-02 -4.382821372e-02 5.62 -1.021570097e-02 -2.724767462e-02 -4.085534482e-02 5.64 -9.510510073e-03 -2.536649424e-02 -3.803378817e-02 5.66 -8.842109397e-03 -2.358348003e-02 -3.535953216e-02 5.68 -8.209456472e-03 -2.189584832e-02 -3.282839471e-02 5.70 -7.611471948e-03 -2.030071721e-02 -3.043604683e-02 5.72 -7.047083645e-03 -1.879512204e-02 -2.817803583e-02 5.74 -6.515134449e-03 -1.737603063e-02 -2.604980814e-02 5.76 -6.014440876e-03 -1.604035810e-02 -2.404673158e-02 5.78 -5.543834402e-03 -1.478498128e-02 -2.216411684e-02 5.80 -5.102137101e-03 -1.360675249e-02 -2.039723829e-02 5.82 -4.688166625e-03 -1.250251284e-02 -1.874135378e-02 5.84 -4.300740939e-03 -1.146910475e-02 -1.719172355e-02 5.86 -3.938682789e-03 -1.050338392e-02 -1.574362797e-02 5.88 -3.600823895e-03 -9.602230400e-03 -1.439238431e-02 5.90 -3.286008846e-03 -8.762558975e-03 -1.313336223e-02 5.92 -2.993098699e-03 -7.981328737e-03 -1.196199810e-02 5.94 -2.720974275e-03 -7.255551828e-03 -1.087380814e-02 5.96 -2.468539136e-03 -6.582301368e-03 -9.864400276e-03 5.98 -2.234722263e-03 -5.958718557e-03 -8.929484776e-03 6.00 -2.018480420e-03 -5.382018964e-03 -8.064883675e-03