# 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 = F3K # 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 6.171498987e+03 nan nan 1.12 5.094754622e+03 nan nan 1.14 4.218133199e+03 nan nan 1.16 3.502423010e+03 nan nan 1.18 2.916116734e+03 nan nan 1.20 2.433678898e+03 6.171681714e+03 nan 1.22 2.036060132e+03 5.176383787e+03 6.681649048e+03 1.24 1.707363785e+03 4.352658784e+03 5.621250540e+03 1.26 1.434998165e+03 3.668678482e+03 4.740739928e+03 1.28 1.208692080e+03 3.098985476e+03 4.007077692e+03 1.30 1.019972448e+03 2.623752708e+03 3.394579212e+03 1.32 8.623033829e+02 2.226047940e+03 2.881630881e+03 1.34 7.302616118e+02 1.892506041e+03 2.451465586e+03 1.36 6.194133952e+02 1.612202567e+03 2.089733806e+03 1.38 5.262669087e+02 1.375438454e+03 1.784965183e+03 1.40 4.476717475e+02 1.175442509e+03 1.527034895e+03 1.42 3.813641478e+02 1.006324995e+03 1.308615270e+03 1.44 3.252110303e+02 8.629364543e+02 1.123430047e+03 1.46 2.775118032e+02 7.408586131e+02 9.656505543e+02 1.48 2.370413117e+02 6.369871829e+02 8.313520433e+02 1.50 2.026368647e+02 5.484500800e+02 7.168192708e+02 1.52 1.733224277e+02 4.727809042e+02 6.187826712e+02 1.54 1.483306475e+02 4.079075165e+02 5.348701948e+02 1.56 1.269835136e+02 3.523255300e+02 4.629199607e+02 1.58 1.086908316e+02 3.046314596e+02 4.010290738e+02 1.60 9.302732395e+01 2.636257244e+02 3.477168985e+02 1.62 7.959989324e+01 2.283176607e+02 3.017944238e+02 1.64 6.807290587e+01 1.977626367e+02 2.621719578e+02 1.66 5.811698917e+01 1.713784943e+02 2.278680283e+02 1.68 4.955120681e+01 1.485876020e+02 1.981075298e+02 1.70 4.218109285e+01 1.288738173e+02 1.723199492e+02 1.72 3.583281694e+01 1.117996526e+02 1.499665642e+02 1.74 3.034638147e+01 9.697624355e+01 1.305631765e+02 1.76 2.559167366e+01 8.405210142e+01 1.136493499e+02 1.78 2.149109420e+01 7.280785682e+01 9.892193532e+01 1.80 1.795140613e+01 6.303339118e+01 8.610304555e+01 1.82 1.489172566e+01 5.453304405e+01 7.493259103e+01 1.84 1.224748778e+01 4.713354521e+01 6.518522348e+01 1.86 9.947862928e+00 4.068377367e+01 5.667291471e+01 1.88 7.958772470e+00 3.505805884e+01 4.919438630e+01 1.90 6.241117497e+00 3.013010324e+01 4.266044582e+01 1.92 4.758028223e+00 2.581206280e+01 3.694539700e+01 1.94 3.477943325e+00 2.203852038e+01 3.194393153e+01 1.96 2.373012682e+00 1.873937243e+01 2.756354070e+01 1.98 1.419459255e+00 1.585279609e+01 2.372429738e+01 2.00 5.894547936e-01 1.332522756e+01 2.035064281e+01 2.02 -1.232078578e-01 1.110909738e+01 1.735589418e+01 2.04 -7.334942761e-01 9.164118859e+00 1.472895692e+01 2.06 -1.253758408e+00 7.458554794e+00 1.242621386e+01 2.08 -1.695765147e+00 5.961542599e+00 1.040546934e+01 2.10 -2.069761392e+00 4.638205786e+00 8.632331473e+00 2.12 -2.384633684e+00 3.468633128e+00 7.076026941e+00 2.14 -2.648734522e+00 2.437908267e+00 5.709381544e+00 2.16 -2.872165519e+00 1.536620885e+00 4.509238478e+00 2.18 -3.057302272e+00 7.492287673e-01 3.451788284e+00 2.20 -3.207333536e+00 6.199790425e-02 2.519779737e+00 2.22 -3.327129876e+00 -5.369399470e-01 1.702439282e+00 2.24 -3.420040795e+00 -1.057876197e+00 9.858421986e-01 2.26 -3.490089004e+00 -1.509756830e+00 3.579550213e-01 2.28 -3.539980682e+00 -1.900381067e+00 -1.923652573e-01 2.30 -3.572014808e+00 -2.236571175e+00 -6.752833386e-01 2.32 -3.588517081e+00 -2.524601430e+00 -1.097111973e+00 2.34 -3.591458480e+00 -2.770038785e+00 -1.464296703e+00 2.36 -3.582532048e+00 -2.977457957e+00 -1.783187660e+00 2.38 -3.563858649e+00 -3.150239368e+00 -2.059363429e+00 2.40 -3.536253571e+00 -3.292530670e+00 -2.297679408e+00 2.42 -3.500438323e+00 -3.412545146e+00 -2.507880307e+00 2.44 -3.457430074e+00 -3.507332310e+00 -2.687039238e+00 2.46 -3.408132362e+00 -3.579026618e+00 -2.838688903e+00 2.48 -3.353355637e+00 -3.630366207e+00 -2.965936685e+00 2.50 -3.293867950e+00 -3.663862489e+00 -3.071161429e+00 2.52 -3.230349535e+00 -3.681727689e+00 -3.156781918e+00 2.54 -3.163349159e+00 -3.685785429e+00 -3.224900155e+00 2.56 -3.093465163e+00 -3.677806337e+00 -3.277376073e+00 2.58 -3.022082513e+00 -3.659373305e+00 -3.315857410e+00 2.60 -2.948633714e+00 -3.631899395e+00 -3.341808972e+00 2.62 -2.873593575e+00 -3.596882886e+00 -3.356537873e+00 2.64 -2.797437287e+00 -3.555156233e+00 -3.361215252e+00 2.66 -2.720738861e+00 -3.507696576e+00 -3.356892627e+00 2.68 -2.644140334e+00 -3.455391185e+00 -3.345426142e+00 2.70 -2.568671534e+00 -3.399017952e+00 -3.327207743e+00 2.72 -2.493342534e+00 -3.339256003e+00 -3.302659051e+00 2.74 -2.418347261e+00 -3.276692455e+00 -3.275067447e+00 2.76 -2.343984827e+00 -3.211843041e+00 -3.241815827e+00 2.78 -2.270509937e+00 -3.145150212e+00 -3.203379637e+00 2.80 -2.198129540e+00 -3.077636167e+00 -3.160458817e+00 2.82 -2.127026287e+00 -3.009342113e+00 -3.113701020e+00 2.84 -2.057341928e+00 -2.940000908e+00 -3.063687457e+00 2.86 -1.989186257e+00 -2.869892550e+00 -3.010944127e+00 2.88 -1.922641770e+00 -2.800170769e+00 -2.955951065e+00 2.90 -1.857767239e+00 -2.730035712e+00 -2.899183068e+00 2.92 -1.794601207e+00 -2.659633581e+00 -2.840965468e+00 2.94 -1.733165327e+00 -2.589163337e+00 -2.781649551e+00 2.96 -1.673467503e+00 -2.518806021e+00 -2.721548030e+00 2.98 -1.615504763e+00 -2.448727975e+00 -2.660937229e+00 3.00 -1.559265726e+00 -2.379083287e+00 -2.600059175e+00 3.02 -1.504917605e+00 -2.310179869e+00 -2.539493434e+00 3.04 -1.452255052e+00 -2.242013219e+00 -2.479050855e+00 3.06 -1.401204935e+00 -2.174659566e+00 -2.418785316e+00 3.08 -1.351752111e+00 -2.108239001e+00 -2.358844042e+00 3.10 -1.303879119e+00 -2.042838916e+00 -2.299347685e+00 3.12 -1.257567025e+00 -1.978568172e+00 -2.240393439e+00 3.14 -1.212796012e+00 -1.915588331e+00 -2.182058177e+00 3.16 -1.169814728e+00 -1.854438570e+00 -2.124400070e+00 3.18 -1.128324961e+00 -1.794609535e+00 -2.067466156e+00 3.20 -1.088265505e+00 -1.736112326e+00 -2.011290729e+00 3.22 -1.049874133e+00 -1.679022383e+00 -1.955897025e+00 3.24 -1.013151684e+00 -1.623404442e+00 -1.901804160e+00 3.26 -9.776827077e-01 -1.569309019e+00 -1.848451871e+00 3.28 -9.434711023e-01 -1.516773431e+00 -1.795854610e+00 3.30 -9.105143517e-01 -1.465822890e+00 -1.744034721e+00 3.32 -8.788038139e-01 -1.416471636e+00 -1.693013757e+00 3.34 -8.483250324e-01 -1.368724096e+00 -1.642813499e+00 3.36 -8.190606445e-01 -1.322576040e+00 -1.593456677e+00 3.38 -7.909997396e-01 -1.278015717e+00 -1.544967404e+00 3.40 -7.640923944e-01 -1.235024938e+00 -1.497371356e+00 3.42 -7.383050386e-01 -1.193579048e+00 -1.450695739e+00 3.44 -7.136001978e-01 -1.153650593e+00 -1.404969062e+00 3.46 -6.899369745e-01 -1.115208598e+00 -1.360220770e+00 3.48 -6.672715497e-01 -1.078218480e+00 -1.316788247e+00 3.50 -6.455577015e-01 -1.042643465e+00 -1.274578059e+00 3.52 -6.247472687e-01 -1.008445073e+00 -1.233360819e+00 3.54 -6.048162703e-01 -9.755836657e-01 -1.193192069e+00 3.56 -5.856915235e-01 -9.440190221e-01 -1.154069856e+00 3.58 -5.673131504e-01 -9.137102497e-01 -1.116013857e+00 3.60 -5.496322616e-01 -8.846161065e-01 -1.079059716e+00 3.62 -5.326004876e-01 -8.567506142e-01 -1.043236999e+00 3.64 -5.161704824e-01 -8.300089956e-01 -1.008569176e+00 3.66 -5.002963915e-01 -8.043497935e-01 -9.750736715e-01 3.68 -4.849342793e-01 -7.797377125e-01 -9.427619460e-01 3.70 -4.700425107e-01 -7.565095465e-01 -9.116396431e-01 3.72 -4.555820819e-01 -7.341632294e-01 -8.817067764e-01 3.74 -4.415168976e-01 -7.126730705e-01 -8.529579646e-01 3.76 -4.278139178e-01 -6.920110614e-01 -8.253827090e-01 3.78 -4.144432611e-01 -6.722946438e-01 -7.989657070e-01 3.80 -4.013790004e-01 -6.533276854e-01 -7.736871976e-01 3.82 -3.885983051e-01 -6.350764707e-01 -7.495233324e-01 3.84 -3.760817883e-01 -6.175110927e-01 -7.264465653e-01 3.86 -3.638134468e-01 -6.006009348e-01 -7.044260547e-01 3.88 -3.517805530e-01 -5.843149381e-01 -6.834280721e-01 3.90 -3.399735000e-01 -5.686218601e-01 -6.634164105e-01 3.92 -3.283856077e-01 -5.534905200e-01 -6.443527868e-01 3.94 -3.170127453e-01 -5.388900285e-01 -6.261967813e-01 3.96 -3.058531228e-01 -5.247900013e-01 -6.089063581e-01 3.98 -2.949078279e-01 -5.111607512e-01 -5.924407707e-01 4.00 -2.841845112e-01 -4.980161619e-01 -5.767571477e-01 4.02 -2.736930570e-01 -4.854276014e-01 -5.618123184e-01 4.04 -2.634244121e-01 -4.731955284e-01 -5.475630973e-01 4.06 -2.533851426e-01 -4.612987279e-01 -5.339664865e-01 4.08 -2.436016566e-01 -4.497168320e-01 -5.209797643e-01 4.10 -2.340786576e-01 -4.384304237e-01 -5.085615147e-01 4.12 -2.247991983e-01 -4.274211171e-01 -4.966708098e-01 4.14 -2.160228112e-01 -4.166716149e-01 -4.852677414e-01 4.16 -2.075865360e-01 -4.061657442e-01 -4.743224514e-01 4.18 -1.993617297e-01 -3.958884732e-01 -4.638444132e-01 4.20 -1.913614186e-01 -3.858259101e-01 -4.537312086e-01 4.22 -1.835966399e-01 -3.759652865e-01 -4.439493691e-01 4.24 -1.760764182e-01 -3.662949277e-01 -4.344668211e-01 4.26 -1.688077665e-01 -3.568042116e-01 -4.253506600e-01 4.28 -1.617957121e-01 -3.474835193e-01 -4.165289715e-01 4.30 -1.550433466e-01 -3.383241785e-01 -4.078909152e-01 4.32 -1.485518975e-01 -3.293249662e-01 -3.994147582e-01 4.34 -1.423208207e-01 -3.205210726e-01 -3.910798498e-01 4.36 -1.363479108e-01 -3.118465637e-01 -3.828666882e-01 4.38 -1.306294274e-01 -3.032976650e-01 -3.747569826e-01 4.40 -1.251602339e-01 -2.948710045e-01 -3.667337075e-01 4.42 -1.199339472e-01 -2.865635783e-01 -3.587811514e-01 4.44 -1.149430941e-01 -2.783727199e-01 -3.508849588e-01 4.46 -1.101792729e-01 -2.702960730e-01 -3.430321644e-01 4.48 -1.056333164e-01 -2.623315685e-01 -3.352112204e-01 4.50 -1.012954540e-01 -2.544774048e-01 -3.274120154e-01 4.52 -9.715547012e-02 -2.467320324e-01 -3.196258860e-01 4.54 -9.320285794e-02 -2.390941422e-01 -3.118456194e-01 4.56 -8.942676584e-02 -2.315626575e-01 -3.040654477e-01 4.58 -8.581672191e-02 -2.241367289e-01 -2.962810336e-01 4.60 -8.236222401e-02 -2.168157318e-01 -2.884894475e-01 4.62 -7.905294629e-02 -2.096700796e-01 -2.807953550e-01 4.64 -7.587889143e-02 -2.027716173e-01 -2.733065664e-01 4.66 -7.283047731e-02 -1.959461878e-01 -2.657628332e-01 4.68 -6.989860991e-02 -1.891977648e-01 -2.581719879e-01 4.70 -6.707474255e-02 -1.825301818e-01 -2.505424709e-01 4.72 -6.435092158e-02 -1.759471630e-01 -2.428833034e-01 4.74 -6.171981912e-02 -1.694523494e-01 -2.352040507e-01 4.76 -5.917475340e-02 -1.630493225e-01 -2.275147776e-01 4.78 -5.670969747e-02 -1.567416225e-01 -2.198259955e-01 4.80 -5.431927744e-02 -1.505327629e-01 -2.121486027e-01 4.82 -5.199876092e-02 -1.444262279e-01 -2.044938188e-01 4.84 -4.974403711e-02 -1.384250948e-01 -1.968731132e-01 4.86 -4.755158948e-02 -1.325333239e-01 -1.892981301e-01 4.88 -4.541846221e-02 -1.267543571e-01 -1.817806094e-01 4.90 -4.334222164e-02 -1.210916088e-01 -1.743323058e-01 4.92 -4.146064071e-02 -1.155484516e-01 -1.669649071e-01 4.94 -3.966979268e-02 -1.101281984e-01 -1.596899514e-01 4.96 -3.790244281e-02 -1.048340818e-01 -1.525187466e-01 4.98 -3.616154596e-02 -9.966922972e-02 -1.454622684e-01 5.00 -3.444994403e-02 -9.463664030e-02 -1.385492975e-01 5.02 -3.277034876e-02 -8.973915418e-02 -1.317754925e-01 5.04 -3.112532580e-02 -8.497942682e-02 -1.251429468e-01 5.06 -2.951728013e-02 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