# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Guo-J-Ward-L-Babuji-Y-et-al--Li-K-Cl # implementation = 2022--Guo-J--Li-K-Cl--LAMMPS--ipr1 # composition = 1933 # 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 2022-12-14 r A15--Cr3Si A15--Cr3Si D0_3--BiF3 D0_3--BiF3 L1_2--AuCu3 L1_2--AuCu3 0.50 nan nan nan nan nan nan 0.52 nan nan nan nan nan nan 0.54 nan nan nan nan nan nan 0.56 nan nan nan nan nan nan 0.58 nan nan nan nan nan nan 0.60 nan nan nan nan nan nan 0.62 nan nan nan nan nan nan 0.64 nan nan nan nan nan nan 0.66 nan nan nan nan nan nan 0.68 nan nan nan nan nan nan 0.70 nan nan nan nan nan nan 0.72 nan nan nan nan nan nan 0.74 nan nan nan nan nan nan 0.76 nan nan nan nan nan nan 0.78 nan nan nan nan nan nan 0.80 nan nan nan nan nan nan 0.82 nan nan nan nan nan nan 0.84 nan nan nan nan nan nan 0.86 nan nan nan nan nan nan 0.88 nan nan nan nan nan nan 0.90 nan nan nan nan nan nan 0.92 nan nan nan nan nan nan 0.94 nan nan nan nan nan nan 0.96 nan nan nan nan nan nan 0.98 nan nan nan nan nan nan 1.00 nan nan nan nan nan nan 1.02 nan nan nan nan nan nan 1.04 nan nan nan nan nan nan 1.06 nan nan nan nan nan nan 1.08 nan nan nan nan nan nan 1.10 nan nan nan nan nan nan 1.12 nan nan 9.036315530e+01 nan nan nan 1.14 nan nan 8.522435974e+01 nan nan 9.289253066e+01 1.16 nan nan 8.039332187e+01 nan nan 8.776363768e+01 1.18 nan nan 7.586933568e+01 nan 1.170001612e+02 8.303089831e+01 1.20 5.329443255e+01 nan 7.163371132e+01 nan 1.104430061e+02 nan 1.22 nan nan 6.768695420e+01 nan 1.044116818e+02 nan 1.24 nan nan 6.407062990e+01 nan 9.883048060e+01 nan 1.26 4.570853462e+01 nan 6.077972210e+01 nan 9.364733177e+01 nan 1.28 4.350589979e+01 nan 5.774398022e+01 nan 8.880445702e+01 nan 1.30 nan nan 5.491018119e+01 nan 8.429046047e+01 6.127160949e+01 1.32 3.943566878e+01 nan 5.225361583e+01 nan 8.003974637e+01 5.841506011e+01 1.34 3.753085522e+01 nan 4.975596776e+01 nan 7.597847955e+01 5.569345805e+01 1.36 3.573395635e+01 nan 4.737550657e+01 nan 7.207657005e+01 5.311007524e+01 1.38 3.403150778e+01 nan 4.509820944e+01 nan 6.833903734e+01 5.064573070e+01 1.40 3.240992577e+01 nan 4.295447240e+01 nan 6.477085403e+01 4.828550247e+01 1.42 3.085878409e+01 nan 4.094621944e+01 nan 6.136824721e+01 4.603312829e+01 1.44 2.937451017e+01 nan 3.908385900e+01 nan 5.812545652e+01 4.389278042e+01 1.46 2.793226617e+01 nan 3.735854898e+01 nan 5.504812228e+01 4.184778631e+01 1.48 2.653142855e+01 nan 3.574865883e+01 nan 5.210981471e+01 3.987658359e+01 1.50 2.518354140e+01 nan 3.423058277e+01 nan 4.930703836e+01 3.798546093e+01 1.52 2.390197548e+01 2.788226153e+01 3.278546058e+01 nan 4.665230379e+01 3.619058402e+01 1.54 2.267508678e+01 nan 3.140275979e+01 nan 4.414678171e+01 3.449569735e+01 1.56 2.148519889e+01 2.419578567e+01 3.007457075e+01 nan 4.178906438e+01 3.287969739e+01 1.58 2.032680324e+01 nan 2.878493248e+01 nan 3.955468814e+01 3.133572090e+01 1.60 1.920107544e+01 2.066700304e+01 2.751694063e+01 nan 3.740941817e+01 2.985848784e+01 1.62 1.812101631e+01 1.894997579e+01 2.626341656e+01 nan 3.532270017e+01 2.844629225e+01 1.64 1.710108707e+01 1.731549981e+01 2.502987203e+01 nan 3.328396820e+01 2.710747374e+01 1.66 1.612926630e+01 1.575828553e+01 2.382914472e+01 nan 3.132433723e+01 2.584977196e+01 1.68 1.520170282e+01 1.427671820e+01 2.266483511e+01 nan 2.946228621e+01 2.465889240e+01 1.70 1.431399756e+01 1.286265474e+01 2.154030116e+01 nan 2.768174489e+01 2.352709048e+01 1.72 1.346528761e+01 1.151633465e+01 2.046419370e+01 nan 2.597794726e+01 2.245216043e+01 1.74 1.266041503e+01 1.025077975e+01 1.943754178e+01 nan 2.436737190e+01 2.144131114e+01 1.76 1.190643634e+01 9.085059755e+00 1.845541100e+01 nan 2.284198964e+01 2.048963713e+01 1.78 1.120763899e+01 8.039106355e+00 1.751549141e+01 nan 2.139257047e+01 1.959183061e+01 1.80 1.055308504e+01 7.096187764e+00 1.661577002e+01 nan 2.001315242e+01 1.874038239e+01 1.82 9.947033582e+00 6.251452383e+00 1.575672026e+01 nan 1.869632912e+01 1.792150095e+01 1.84 9.387066949e+00 5.494505075e+00 1.494413646e+01 nan 1.742679183e+01 1.712672875e+01 1.86 8.871687460e+00 4.811995456e+00 1.417790721e+01 nan 1.619157011e+01 1.635086001e+01 1.88 8.395587854e+00 4.187481573e+00 1.345570243e+01 nan 1.499639947e+01 1.560032152e+01 1.90 7.954268805e+00 3.607439490e+00 1.277478532e+01 nan 1.386542468e+01 1.488984311e+01 1.92 7.544577042e+00 3.063486022e+00 1.213413369e+01 nan 1.279106209e+01 1.421678707e+01 1.94 7.166809419e+00 2.564396579e+00 1.153557725e+01 nan 1.176334214e+01 1.357738567e+01 1.96 6.819648273e+00 2.118120169e+00 1.097647283e+01 nan 1.077800420e+01 1.297045601e+01 1.98 6.494769504e+00 1.714457921e+00 1.045819337e+01 6.929700826e+00 9.837953818e+00 1.239692307e+01 2.00 6.187889030e+00 1.352540758e+00 9.970841460e+00 6.194649182e+00 8.953286825e+00 1.185005810e+01 2.02 5.893737437e+00 1.024484084e+00 9.503469077e+00 5.508714082e+00 8.123813165e+00 1.132439957e+01 2.04 5.607325733e+00 7.196696382e-01 9.048644118e+00 4.859608875e+00 7.349301382e+00 1.081858950e+01 2.06 5.324933061e+00 4.280644792e-01 8.601592851e+00 4.238617688e+00 6.626483804e+00 1.033008577e+01 2.08 5.044386577e+00 1.411469109e-01 8.160298046e+00 3.641373771e+00 5.950998500e+00 9.856436519e+00 2.10 4.765476108e+00 -1.465140332e-01 7.725665696e+00 3.069065097e+00 5.317858481e+00 9.395609669e+00 2.12 4.493869018e+00 -4.284942056e-01 7.306764452e+00 2.539450681e+00 4.724498814e+00 8.947595291e+00 2.14 4.232161749e+00 -7.042059307e-01 6.904842941e+00 2.054735480e+00 4.163427014e+00 8.510866838e+00 2.16 3.982474133e+00 -9.737618995e-01 6.519397439e+00 1.612509900e+00 3.625768186e+00 8.084266285e+00 2.18 3.749985424e+00 -1.227827616e+00 6.148764387e+00 1.207396470e+00 3.104036825e+00 7.668198460e+00 2.20 3.538715053e+00 -1.456973666e+00 5.791200999e+00 8.327224818e-01 2.593561318e+00 7.264866025e+00 2.22 3.343820326e+00 -1.666333141e+00 5.445577953e+00 4.815488841e-01 2.097823119e+00 6.880560368e+00 2.24 3.159326249e+00 -1.861950673e+00 5.111865783e+00 1.475368416e-01 1.624688194e+00 6.522467555e+00 2.26 2.983493287e+00 -2.046178451e+00 4.791475115e+00 -1.740878646e-01 1.184319570e+00 6.187427432e+00 2.28 2.814936112e+00 -2.220844309e+00 4.487323330e+00 -4.856471758e-01 7.776520574e-01 5.869523557e+00 2.30 2.652601525e+00 -2.387305385e+00 4.203256227e+00 -7.861407095e-01 4.002604014e-01 5.566026188e+00 2.32 2.495693249e+00 -2.546564751e+00 3.939167662e+00 -1.070661521e+00 4.798531559e-02 5.274506299e+00 2.34 2.343574517e+00 -2.699426488e+00 3.695966136e+00 -1.337980426e+00 -2.828093102e-01 4.992982141e+00 2.36 2.195672069e+00 -2.846658127e+00 3.475346127e+00 -1.586149746e+00 -5.950485589e-01 4.719988059e+00 2.38 2.051394066e+00 -2.989130707e+00 3.274500644e+00 -1.811291639e+00 -8.908626183e-01 4.454563508e+00 2.40 1.910072286e+00 -3.127911825e+00 3.091071864e+00 -2.014825595e+00 -1.171629703e+00 4.196167284e+00 2.42 1.770946719e+00 -3.264292346e+00 2.923253048e+00 -2.199488261e+00 -1.438078025e+00 3.944565721e+00 2.44 1.633215886e+00 -3.399733464e+00 2.769103310e+00 -2.368201641e+00 -1.687243389e+00 3.701416892e+00 2.46 1.496161557e+00 -3.535731531e+00 2.626637055e+00 -2.523960782e+00 -1.918894200e+00 3.466967085e+00 2.48 1.360132424e+00 -3.672499616e+00 2.494657155e+00 -2.668516470e+00 -2.133342777e+00 3.241688338e+00 2.50 1.225941934e+00 -3.809838264e+00 2.372015200e+00 -2.803472065e+00 -2.331169939e+00 3.026157907e+00 2.52 1.094067570e+00 -3.948063605e+00 2.256930103e+00 -2.931320734e+00 -2.515256393e+00 2.819648278e+00 2.54 9.658630797e-01 -4.085287807e+00 2.147800403e+00 -3.054133566e+00 -2.688381614e+00 2.621763929e+00 2.56 8.434630700e-01 -4.217793137e+00 2.043214293e+00 -3.173508500e+00 -2.852908976e+00 2.432573658e+00 2.58 7.282462787e-01 -4.344945047e+00 1.943180343e+00 -3.288372576e+00 -3.010474337e+00 2.252675264e+00 2.60 6.194726958e-01 -4.467784018e+00 1.850516342e+00 -3.392718508e+00 -3.161725434e+00 2.083184111e+00 2.62 5.132845663e-01 -4.589948814e+00 1.763782989e+00 -3.487453825e+00 -3.306158258e+00 1.925652549e+00 2.64 4.099150257e-01 -4.710880305e+00 1.681148266e+00 -3.574153754e+00 -3.442094153e+00 1.781929341e+00 2.66 3.116041233e-01 -4.825867076e+00 1.601060510e+00 -3.654181258e+00 -3.566352873e+00 1.653210741e+00 2.68 2.199778471e-01 -4.930616391e+00 1.522385021e+00 -3.728612071e+00 -3.675568270e+00 1.537473520e+00 2.70 1.351730272e-01 -5.024598882e+00 1.444443618e+00 -3.798196772e+00 -3.770213141e+00 1.433767098e+00 2.72 5.707469902e-02 -5.107585674e+00 1.366933096e+00 -3.863378584e+00 -3.851351768e+00 1.341085507e+00 2.74 -1.459576071e-02 -5.179265280e+00 1.289758279e+00 -3.924368756e+00 -3.920409208e+00 1.258153943e+00 2.76 -8.032360569e-02 -5.238987179e+00 1.212856808e+00 -3.981260953e+00 -3.979172321e+00 1.183456168e+00 2.78 -1.409375129e-01 -5.287156354e+00 1.136084952e+00 -4.034155262e+00 -4.029754696e+00 1.115285481e+00 2.80 -1.973485357e-01 -5.324609253e+00 1.059189404e+00 -4.083266004e+00 -4.074525676e+00 1.051816751e+00 2.82 -2.504442601e-01 -5.352443021e+00 9.818465007e-01 -4.128999231e+00 -4.116008354e+00 9.911944070e-01 2.84 -3.010412479e-01 -5.371918247e+00 9.037313490e-01 -4.171996412e+00 -4.156755571e+00 9.316292744e-01 2.86 -3.497574173e-01 -5.384362460e+00 8.245826592e-01 -4.213145874e+00 -4.196565139e+00 8.731412193e-01 2.88 -3.970906581e-01 -5.391065899e+00 7.442416679e-01 -4.253563527e+00 -4.234808182e+00 8.160151523e-01 2.90 -4.435794640e-01 -5.393232138e+00 6.626572724e-01 -4.294541599e+00 -4.273569633e+00 7.588335046e-01 2.92 -4.897009840e-01 -5.391979052e+00 5.798635952e-01 -4.337462406e+00 -4.314536669e+00 7.004515543e-01 2.94 -5.358791370e-01 -5.388346675e+00 4.959495644e-01 -4.383677761e+00 -4.358917496e+00 6.400614309e-01 2.96 -5.824837738e-01 -5.383315567e+00 4.110460819e-01 -4.434365252e+00 -4.407394540e+00 5.772277129e-01 2.98 -6.292578134e-01 -5.376487593e+00 3.248496891e-01 -4.490038716e+00 -4.457359533e+00 5.134998661e-01 3.00 -6.761192313e-01 -5.367890778e+00 2.368466168e-01 -4.551431940e+00 -4.506331191e+00 4.503561478e-01 3.02 -7.235592711e-01 -5.359135667e+00 1.471578864e-01 -4.619282997e+00 -4.554490079e+00 3.876815402e-01 3.04 -7.719265873e-01 -5.351791998e+00 5.729618982e-02 -4.691655757e+00 -4.601669877e+00 3.254873803e-01 3.06 -8.214361644e-01 -5.347308208e+00 -3.174040653e-02 -4.767598303e+00 -4.647456988e+00 2.638195333e-01 3.08 -8.721899377e-01 -5.346932513e+00 -1.189366988e-01 -4.846163474e+00 -4.691326998e+00 2.026913701e-01 3.10 -9.241998263e-01 -5.351631939e+00 -2.030888137e-01 -4.925511911e+00 -4.732779087e+00 1.420624302e-01 3.12 -9.774104029e-01 -5.362013093e+00 -2.844561154e-01 -5.001948117e+00 -4.771442298e+00 8.185828902e-02 3.14 -1.031724551e+00 -5.378258737e+00 -3.630484377e-01 -5.074727031e+00 -4.807146001e+00 2.200959944e-02 3.16 -1.087037036e+00 -5.400100599e+00 -4.386237076e-01 -5.143682546e+00 -4.839959356e+00 -3.751516729e-02 3.18 -1.142862817e+00 -5.425062069e+00 -5.109518792e-01 -5.208583564e+00 -4.870207663e+00 -9.670175502e-02 3.20 -1.198307475e+00 -5.448822901e+00 -5.798468474e-01 -5.269158802e+00 -4.898470178e+00 -1.555136543e-01 3.22 -1.253378444e+00 -5.471270837e+00 -6.451912969e-01 -5.325129662e+00 -4.925558541e+00 -2.139406315e-01 3.24 -1.308065223e+00 -5.492391326e+00 -7.069511525e-01 -5.376247493e+00 -4.952471213e+00 -2.720534665e-01 3.26 -1.362272550e+00 -5.512112807e+00 -7.651796279e-01 -5.422331057e+00 -4.980319935e+00 -3.300390636e-01 3.28 -1.415787593e+00 -5.530305341e+00 -8.200133955e-01 -5.463300020e+00 -5.010229943e+00 -3.881935504e-01 3.30 -1.468831200e+00 -5.547314269e+00 -8.716643794e-01 -5.499200859e+00 -5.043223825e+00 -4.468661084e-01 3.32 -1.522418103e+00 -5.564306439e+00 -9.204101903e-01 -5.530222472e+00 -5.080104751e+00 -5.063665260e-01 3.34 -1.576646697e+00 -5.581691267e+00 -9.665849898e-01 -5.556699883e+00 -5.121355044e+00 -5.668637487e-01 3.36 -1.631506375e+00 -5.599857055e+00 -1.010571268e+00 -5.579105859e+00 -5.167061605e+00 -6.283037651e-01 3.38 -1.686891935e+00 -5.619178788e+00 -1.052792086e+00 -5.598031855e+00 -5.216874252e+00 -6.903647327e-01 3.40 -1.742597744e+00 -5.639996813e+00 -1.093702865e+00 -5.614161226e+00 -5.269999592e+00 -7.524532431e-01 3.42 -1.798317382e+00 -5.662594396e+00 -1.133781732e+00 -5.628238676e+00 -5.325216653e+00 -8.137412789e-01 3.44 -1.853045677e+00 -5.687085730e+00 -1.173517602e+00 -5.641039787e+00 -5.379691389e+00 -8.740935060e-01 3.46 -1.906080049e+00 -5.713541302e+00 -1.213395520e+00 -5.653343096e+00 -5.432145570e+00 -9.338701684e-01 3.48 -1.957227357e+00 -5.742001666e+00 -1.253879179e+00 -5.665904826e+00 -5.482649599e+00 -9.931456266e-01 3.50 -2.006357709e+00 -5.772406897e+00 -1.295391028e+00 -5.679434306e+00 -5.530587091e+00 -1.051613881e+00 3.52 -2.053419375e+00 -5.804604857e+00 -1.338290917e+00 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