# 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 = Cs3Id # 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 nan nan nan 1.16 nan nan nan 1.18 nan nan nan 1.20 nan nan nan 1.22 nan nan nan 1.24 nan nan nan 1.26 nan nan nan 1.28 nan nan nan 1.30 nan nan nan 1.32 nan nan nan 1.34 nan nan nan 1.36 2.705663744e+05 nan nan 1.38 2.254945523e+05 nan nan 1.40 1.884160955e+05 nan nan 1.42 1.578293747e+05 nan nan 1.44 1.325303374e+05 nan nan 1.46 1.115503175e+05 nan nan 1.48 9.410801636e+04 nan nan 1.50 7.957117570e+04 2.398513265e+05 nan 1.52 6.742665292e+04 2.033011632e+05 nan 1.54 5.725720106e+04 1.726871741e+05 nan 1.56 4.872221494e+04 1.469872618e+05 1.963808898e+05 1.58 4.154315471e+04 1.253644723e+05 1.675026422e+05 1.60 3.549153251e+04 1.071330551e+05 1.431522746e+05 1.62 3.037958605e+04 9.172874757e+04 1.225768911e+05 1.64 2.605254395e+04 7.868637277e+04 1.051555179e+05 1.66 2.238254638e+04 6.762169750e+04 9.037516615e+04 1.68 1.926372577e+04 5.821634708e+04 7.781085353e+04 1.70 1.660823192e+04 5.020634132e+04 6.711002697e+04 1.72 1.434299126e+04 4.337200483e+04 5.797912081e+04 1.74 1.240718159e+04 3.753006039e+04 5.017384829e+04 1.76 1.074989022e+04 3.252755011e+04 4.348981965e+04 1.78 9.328616495e+03 2.823645280e+04 3.775600466e+04 1.80 8.107668389e+03 2.454933207e+04 3.282899612e+04 1.82 7.057059590e+03 2.137583674e+04 2.858811387e+04 1.84 6.151559021e+03 1.864007041e+04 2.493198766e+04 1.86 5.369849252e+03 1.627790154e+04 2.177494033e+04 1.88 4.693956197e+03 1.423512547e+04 1.904452773e+04 1.90 4.108682922e+03 1.246583560e+04 1.667956644e+04 1.92 3.601105244e+03 1.093115167e+04 1.462809683e+04 1.94 3.160263145e+03 9.598017978e+03 1.284593352e+04 1.96 2.776847011e+03 8.438298284e+03 1.129551859e+04 1.98 2.442905976e+03 7.427972980e+03 9.944819680e+03 2.00 2.151640279e+03 6.546635090e+03 8.766445340e+03 2.02 1.897266404e+03 5.776789447e+03 7.737027311e+03 2.04 1.674821982e+03 5.103443265e+03 6.836569550e+03 2.06 1.480042854e+03 4.513731399e+03 6.047902905e+03 2.08 1.309257370e+03 3.996587470e+03 5.356235056e+03 2.10 1.159345497e+03 3.542533542e+03 4.748895155e+03 2.12 1.027596668e+03 3.143391352e+03 4.214963554e+03 2.14 9.116731857e+02 2.792097976e+03 3.745002174e+03 2.16 8.095512740e+02 2.482557639e+03 3.330852108e+03 2.18 7.194878996e+02 2.209486694e+03 2.965454060e+03 2.20 6.399738112e+02 1.968310739e+03 2.642716026e+03 2.22 5.696978031e+02 1.755079930e+03 2.357340644e+03 2.24 5.075211339e+02 1.566355344e+03 2.104727876e+03 2.26 4.524500927e+02 1.399141047e+03 1.880872725e+03 2.28 4.036270749e+02 1.250830841e+03 1.682285876e+03 2.30 3.603009763e+02 1.119153268e+03 1.505944958e+03 2.32 3.218164962e+02 1.002126169e+03 1.349199706e+03 2.34 2.876009910e+02 8.980095130e+02 1.209734387e+03 2.36 2.571521180e+02 8.052909980e+02 1.085524712e+03 2.38 2.300283605e+02 7.226534027e+02 9.747869602e+02 2.40 2.058507250e+02 6.489333210e+02 8.759681203e+02 2.42 1.842818999e+02 5.831096801e+02 7.877137927e+02 2.44 1.650254988e+02 5.242834439e+02 7.088214908e+02 2.46 1.478211521e+02 4.716681126e+02 6.382389733e+02 2.48 1.324383852e+02 4.245688459e+02 5.750369829e+02 2.50 1.186723004e+02 3.823700588e+02 5.183964854e+02 2.52 1.063458884e+02 3.445298646e+02 4.675888393e+02 2.54 9.530339337e+01 3.105751398e+02 4.219808111e+02 2.56 8.540518613e+01 2.800861384e+02 3.810109384e+02 2.58 7.652760838e+01 2.526887457e+02 3.441801580e+02 2.60 6.856103658e+01 2.280518682e+02 3.110451089e+02 2.62 6.140839836e+01 2.058821227e+02 2.812135636e+02 2.64 5.498356660e+01 1.859190849e+02 2.543374746e+02 2.66 4.920821268e+01 1.679313435e+02 2.301076381e+02 2.68 4.401542857e+01 1.517132818e+02 2.082458408e+02 2.70 3.934533581e+01 1.370817040e+02 1.885093664e+02 2.72 3.514349856e+01 1.238717347e+02 1.706827317e+02 2.74 3.136223252e+01 1.119392902e+02 1.545715500e+02 2.76 2.795847291e+01 1.011551107e+02 1.400012771e+02 2.78 2.489377823e+01 9.140451635e+01 1.268182272e+02 2.80 2.213379078e+01 8.258404457e+01 1.148841947e+02 2.82 1.964776246e+01 7.460097432e+01 1.040753571e+02 2.84 1.740818507e+01 6.737253568e+01 9.428095797e+01 2.86 1.538907664e+01 6.082495450e+01 8.540165611e+01 2.88 1.357023387e+01 5.489206045e+01 7.734478200e+01 2.90 1.193166310e+01 4.951364806e+01 7.003326931e+01 2.92 1.045565814e+01 4.463653731e+01 6.339687392e+01 2.94 9.126396832e+00 4.021280550e+01 5.737096438e+01 2.96 7.929565093e+00 3.619930426e+01 5.189741429e+01 2.98 6.852300899e+00 3.255715174e+01 4.692372492e+01 3.00 5.883039364e+00 2.925008119e+01 4.240295179e+01 3.02 5.011375053e+00 2.624785149e+01 3.829266293e+01 3.04 4.227939542e+00 2.352064342e+01 3.455463185e+01 3.06 3.524292516e+00 2.104410469e+01 3.115430336e+01 3.08 2.892824871e+00 1.879567571e+01 2.806048422e+01 3.10 2.325775134e+00 1.675435642e+01 2.524500086e+01 3.12 1.817958950e+00 1.490115858e+01 2.268217928e+01 3.14 1.363757026e+00 1.321885549e+01 2.034835588e+01 3.16 9.581595552e-01 1.169195447e+01 1.822376459e+01 3.18 5.964989838e-01 1.030633176e+01 1.628953590e+01 3.20 2.746610559e-01 9.049220354e+00 1.452858004e+01 3.22 -1.105708549e-02 7.909097429e+00 1.292541668e+01 3.24 -2.640647855e-01 6.875457635e+00 1.146601604e+01 3.26 -4.874438915e-01 5.938766373e+00 1.013750973e+01 3.28 -6.839992551e-01 5.090237239e+00 8.928465488e+00 3.30 -8.562691973e-01 4.322195868e+00 7.828481205e+00 3.32 -1.006554907e+00 3.627466945e+00 6.828064784e+00 3.34 -1.136972559e+00 2.999556193e+00 5.918528277e+00 3.36 -1.249492440e+00 2.432594419e+00 5.091989923e+00 3.38 -1.345695079e+00 1.921210323e+00 4.341285577e+00 3.40 -1.427174823e+00 1.460516976e+00 3.659890644e+00 3.42 -1.495476382e+00 1.046065863e+00 3.041878480e+00 3.44 -1.551742708e+00 6.738053267e-01 2.481804193e+00 3.46 -1.597160898e+00 3.394881033e-01 1.974090633e+00 3.48 -1.632810534e+00 4.009183307e-02 1.514768801e+00 3.50 -1.659674164e+00 -2.271123614e-01 1.099900241e+00 3.52 -1.678646257e+00 -4.649347995e-01 7.256947267e-01 3.54 -1.690541216e+00 -6.759670611e-01 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-1.835231178e+00 -1.931021842e+00 3.92 -1.255732341e+00 -1.822806390e+00 -1.945768411e+00 3.94 -1.219742514e+00 -1.806884520e+00 -1.954704919e+00 3.96 -1.183666982e+00 -1.787875962e+00 -1.958248791e+00 3.98 -1.147604616e+00 -1.766151408e+00 -1.956916022e+00 4.00 -1.111645519e+00 -1.742048861e+00 -1.951179201e+00 4.02 -1.075871914e+00 -1.716001719e+00 -1.941471299e+00 4.04 -1.040366668e+00 -1.688160861e+00 -1.928189137e+00 4.06 -1.005190894e+00 -1.658762933e+00 -1.911686377e+00 4.08 -9.704023124e-01 -1.628037766e+00 -1.892303693e+00 4.10 -9.360615137e-01 -1.596192912e+00 -1.870352982e+00 4.12 -9.022217402e-01 -1.563515464e+00 -1.846115214e+00 4.14 -8.689304679e-01 -1.530102286e+00 -1.819848527e+00 4.16 -8.362306488e-01 -1.496058297e+00 -1.791790189e+00 4.18 -8.041609156e-01 -1.461522898e+00 -1.762158385e+00 4.20 -7.727557496e-01 -1.426621692e+00 -1.731170276e+00 4.22 -7.420456205e-01 -1.391467837e+00 -1.699012153e+00 4.24 -7.121043893e-01 -1.356163278e+00 -1.665830214e+00 4.26 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-1.023707489e+00 4.62 -2.907407514e-01 -7.386447110e-01 -9.901260687e-01 4.64 -2.759211605e-01 -7.113088850e-01 -9.570985134e-01 4.66 -2.617269598e-01 -6.845941471e-01 -9.245913089e-01 4.68 -2.481372436e-01 -6.585038052e-01 -8.926193690e-01 4.70 -2.351313321e-01 -6.330421776e-01 -8.611995923e-01 4.72 -2.226906332e-01 -6.082104573e-01 -8.303466316e-01 4.74 -2.107951354e-01 -5.840084657e-01 -8.000731420e-01 4.76 -1.994250994e-01 -5.604348115e-01 -7.703900090e-01 4.78 -1.885611466e-01 -5.374870393e-01 -7.413065588e-01 4.80 -1.781843315e-01 -5.151617666e-01 -7.128307479e-01 4.82 -1.682762015e-01 -4.934548101e-01 -6.849693332e-01 4.84 -1.588188422e-01 -4.723613001e-01 -6.577280218e-01 4.86 -1.497949114e-01 -4.518757837e-01 -6.311116016e-01 4.88 -1.411876616e-01 -4.319923161e-01 -6.051240512e-01 4.90 -1.329809518e-01 -4.127045413e-01 -5.797686319e-01 4.92 -1.251592516e-01 -3.940057609e-01 -5.550479616e-01 4.94 -1.177076363e-01 -3.758889927e-01 -5.309640707e-01 4.96 -1.106117765e-01 -3.583463937e-01 -5.075184431e-01 4.98 -1.038579212e-01 -3.413685094e-01 -4.847120428e-01 5.00 -9.743287757e-02 -3.249508338e-01 -4.625453271e-01 5.02 -9.132398610e-02 -3.090855933e-01 -4.410182492e-01 5.04 -8.551909435e-02 -2.937648847e-01 -4.201302510e-01 5.06 -8.000652838e-02 -2.789806813e-01 -3.998802483e-01 5.08 -7.477506365e-02 -2.647248342e-01 -3.802666106e-01 5.10 -6.982289048e-02 -2.509890679e-01 -3.612871356e-01 5.12 -6.516756755e-02 -2.377649740e-01 -3.429390227e-01 5.14 -6.075250228e-02 -2.250440002e-01 -3.252188442e-01 5.16 -5.656951891e-02 -2.128174392e-01 -3.081225185e-01 5.18 -5.261055501e-02 -2.010779655e-01 -2.916467882e-01 5.20 -4.886764179e-02 -1.898154789e-01 -2.758340837e-01 5.22 -4.533290617e-02 -1.790198701e-01 -2.606195557e-01 5.24 -4.199857285e-02 -1.686817321e-01 -2.459974455e-01 5.26 -3.885696677e-02 -1.587914424e-01 -2.319613296e-01 5.28 -3.590051572e-02 -1.493391571e-01 -2.185038827e-01 5.30 -3.312175342e-02 -1.403148087e-01 -2.056168987e-01 5.32 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