# 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 = Cl3Cs # 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 7.246743043e+04 nan nan 1.30 6.056049575e+04 nan nan 1.32 5.074201432e+04 nan nan 1.34 4.262263154e+04 nan nan 1.36 3.588992759e+04 nan nan 1.38 3.029186061e+04 nan nan 1.40 2.562550775e+04 7.089816436e+04 nan 1.42 2.172616202e+04 6.016201567e+04 nan 1.44 1.845960052e+04 5.116312728e+04 6.738100956e+04 1.46 1.571693489e+04 4.360265979e+04 5.743514931e+04 1.48 1.340884609e+04 3.723594874e+04 4.905872421e+04 1.50 1.146214031e+04 3.186264039e+04 4.198826934e+04 1.52 9.816720406e+03 2.731737687e+04 3.600696151e+04 1.54 8.422949404e+03 2.346476355e+04 3.093625177e+04 1.56 7.239998109e+03 2.019245493e+04 2.662847290e+04 1.58 6.233967644e+03 1.740723267e+04 2.296169357e+04 1.60 5.376769181e+03 1.503226057e+04 1.983427523e+04 1.62 4.645056269e+03 1.300323433e+04 1.716198296e+04 1.64 4.019295799e+03 1.126634516e+04 1.487408747e+04 1.66 3.483209407e+03 9.777020883e+03 1.291193652e+04 1.68 3.023088895e+03 8.497720295e+03 1.122609257e+04 1.70 2.627549491e+03 7.396942429e+03 9.775095153e+03 1.72 2.287010568e+03 6.448179845e+03 8.524307675e+03 1.74 1.993297930e+03 5.629151751e+03 7.444308724e+03 1.76 1.739620045e+03 4.920999035e+03 6.510279133e+03 1.78 1.520191162e+03 4.307667694e+03 5.701232736e+03 1.80 1.330092275e+03 3.775674828e+03 4.999342756e+03 1.82 1.165183358e+03 3.313619419e+03 4.389466615e+03 1.84 1.021934345e+03 2.911743113e+03 3.858870715e+03 1.86 8.973165813e+02 2.561712268e+03 3.396598994e+03 1.88 7.887323273e+02 2.256369540e+03 2.993215102e+03 1.90 6.940298564e+02 1.989703348e+03 2.640799714e+03 1.92 6.113341321e+02 1.756523528e+03 2.332500580e+03 1.94 5.390293653e+02 1.552362400e+03 2.062475512e+03 1.96 4.757249859e+02 1.373386414e+03 1.825643336e+03 1.98 4.202429687e+02 1.216262087e+03 1.617694575e+03 2.00 3.715588105e+02 1.078178601e+03 1.434892949e+03 2.02 3.287897151e+02 9.566977403e+02 1.274011220e+03 2.04 2.911661955e+02 8.497058984e+02 1.132250028e+03 2.06 2.580356606e+02 7.553751014e+02 1.007183181e+03 2.08 2.288341677e+02 6.721174134e+02 8.967438061e+02 2.10 2.030687326e+02 5.985559714e+02 7.991182861e+02 2.12 1.803114923e+02 5.334617689e+02 7.127341162e+02 2.14 1.601796669e+02 4.758282195e+02 6.362151552e+02 2.16 1.423602587e+02 4.247536711e+02 5.683335000e+02 2.18 1.265778264e+02 3.794475244e+02 5.080897151e+02 2.20 1.125865871e+02 3.392187719e+02 4.545719931e+02 2.22 1.001729578e+02 3.034651041e+02 4.069847739e+02 2.24 8.915021339e+01 2.716598096e+02 3.646314397e+02 2.26 7.934831586e+01 2.433331177e+02 3.269020650e+02 2.28 7.063058142e+01 2.180757427e+02 2.932460923e+02 2.30 6.287505605e+01 1.955449537e+02 2.632104097e+02 2.32 5.597141745e+01 1.754314708e+02 2.363865880e+02 2.34 4.982093849e+01 1.574590350e+02 2.124124754e+02 2.36 4.433956705e+01 1.413884822e+02 1.909691878e+02 2.38 3.945200387e+01 1.270064482e+02 1.717751317e+02 2.40 3.508839569e+01 1.141249082e+02 1.545822142e+02 2.42 3.119051074e+01 1.025785869e+02 1.391639581e+02 2.44 2.771036347e+01 9.222003218e+01 1.253302664e+02 2.46 2.460171118e+01 8.291835690e+01 1.129137706e+02 2.48 2.182337549e+01 7.455960180e+01 1.017618943e+02 2.50 1.933894799e+01 6.704635056e+01 9.173652218e+01 2.52 1.711630777e+01 6.028959989e+01 8.272099345e+01 2.54 1.512701277e+01 5.420975506e+01 7.460887478e+01 2.56 1.334507377e+01 4.873460344e+01 6.730467438e+01 2.58 1.174582634e+01 4.380275632e+01 6.072377930e+01 2.60 1.031317390e+01 3.935858994e+01 5.478210548e+01 2.62 9.029521577e+00 3.535142531e+01 4.941866745e+01 2.64 7.879440186e+00 3.173719767e+01 4.457887709e+01 2.66 6.849243974e+00 2.847693003e+01 4.020900064e+01 2.68 5.926657840e+00 2.553484002e+01 3.626098078e+01 2.70 5.100758858e+00 2.287876408e+01 3.269137630e+01 2.72 4.361750518e+00 2.047986880e+01 2.946307753e+01 2.74 3.700883983e+00 1.831159484e+01 2.654189200e+01 2.76 3.110407570e+00 1.635216748e+01 2.389723473e+01 2.78 2.583369246e+00 1.458362021e+01 2.150174451e+01 2.80 2.111459340e+00 1.298722273e+01 1.933092734e+01 2.82 1.690655470e+00 1.154609997e+01 1.736188645e+01 2.84 1.316645654e+00 1.024503275e+01 1.557489684e+01 2.86 9.847054840e-01 9.069857717e+00 1.395381412e+01 2.88 6.905037138e-01 8.008624897e+00 1.248272446e+01 2.90 4.300990877e-01 7.050233586e+00 1.114724938e+01 2.92 1.999013083e-01 6.184534142e+00 9.934591852e+00 2.94 -3.450782676e-03 5.402443684e+00 8.833074067e+00 2.96 -1.834193009e-01 4.695624507e+00 7.831392954e+00 2.98 -3.419448995e-01 4.056648242e+00 6.921785370e+00 3.00 -4.816219535e-01 3.478770102e+00 6.095776087e+00 3.02 -6.047381463e-01 2.956093574e+00 5.345733912e+00 3.04 -7.131681867e-01 2.483238549e+00 4.664777430e+00 3.06 -8.087375623e-01 2.055399233e+00 4.046690082e+00 3.08 -8.933176894e-01 1.668282431e+00 3.485584859e+00 3.10 -9.681445478e-01 1.318057054e+00 2.976586202e+00 3.12 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-1.477435533e+00 -1.363562647e+00 -1.154514375e+00 3.50 -1.477965671e+00 -1.392585761e+00 -1.222202269e+00 3.52 -1.477240850e+00 -1.416551639e+00 -1.282957460e+00 3.54 -1.475291696e+00 -1.436077935e+00 -1.338113698e+00 3.56 -1.471461464e+00 -1.451721075e+00 -1.387449122e+00 3.58 -1.465905330e+00 -1.463978694e+00 -1.431151219e+00 3.60 -1.458766948e+00 -1.473391991e+00 -1.469605085e+00 3.62 -1.450197312e+00 -1.480380024e+00 -1.503152663e+00 3.64 -1.440300241e+00 -1.485290956e+00 -1.532100530e+00 3.66 -1.429186408e+00 -1.488209767e+00 -1.556726779e+00 3.68 -1.416962706e+00 -1.489395242e+00 -1.577286980e+00 3.70 -1.403727916e+00 -1.489066596e+00 -1.594019234e+00 3.72 -1.389573230e+00 -1.487654415e+00 -1.607148359e+00 3.74 -1.374582727e+00 -1.485109679e+00 -1.616889254e+00 3.76 -1.358833791e+00 -1.481465560e+00 -1.623449511e+00 3.78 -1.342396129e+00 -1.476828100e+00 -1.627025865e+00 3.80 -1.325334958e+00 -1.471285517e+00 -1.628258677e+00 3.82 -1.307725172e+00 -1.464911650e+00 -1.627451536e+00 3.84 -1.289607383e+00 -1.457792199e+00 -1.624012746e+00 3.86 -1.271027331e+00 -1.449943409e+00 -1.618181458e+00 3.88 -1.252029257e+00 -1.441402670e+00 -1.610182667e+00 3.90 -1.232652734e+00 -1.432205653e+00 -1.600231173e+00 3.92 -1.212932928e+00 -1.422383699e+00 -1.588531847e+00 3.94 -1.192900862e+00 -1.411964486e+00 -1.575279746e+00 3.96 -1.172583701e+00 -1.400967335e+00 -1.560664078e+00 3.98 -1.152005036e+00 -1.389427532e+00 -1.544917585e+00 4.00 -1.131185208e+00 -1.377370166e+00 -1.528132908e+00 4.02 -1.110141636e+00 -1.364820347e+00 -1.510466558e+00 4.04 -1.088886824e+00 -1.352495123e+00 -1.492064442e+00 4.06 -1.067433458e+00 -1.339668469e+00 -1.473061735e+00 4.08 -1.045832299e+00 -1.326277955e+00 -1.453582794e+00 4.10 -1.024081996e+00 -1.312376647e+00 -1.433741133e+00 4.12 -1.002154229e+00 -1.298013004e+00 -1.413639480e+00 4.14 -9.800583108e-01 -1.283231192e+00 -1.393369922e+00 4.16 -9.578033528e-01 -1.268071378e+00 -1.373014140e+00 4.18 -9.353987129e-01 -1.252570014e+00 -1.352713349e+00 4.20 -9.128544306e-01 -1.236760112e+00 -1.332517236e+00 4.22 -8.901816411e-01 -1.220671512e+00 -1.312401672e+00 4.24 -8.673929618e-01 -1.204331136e+00 -1.292413164e+00 4.26 -8.445028411e-01 -1.187763254e+00 -1.272590095e+00 4.28 -8.215278620e-01 -1.170989725e+00 -1.252963426e+00 4.30 -7.984869928e-01 -1.154030252e+00 -1.233557430e+00 4.32 -7.754017776e-01 -1.136902624e+00 -1.214390437e+00 4.34 -7.522964616e-01 -1.119622959e+00 -1.195475580e+00 4.36 -7.291980453e-01 -1.102205943e+00 -1.176819737e+00 4.38 -7.061362656e-01 -1.084665059e+00 -1.158425921e+00 4.40 -6.831421581e-01 -1.067012816e+00 -1.140300364e+00 4.42 -6.602503980e-01 -1.049260967e+00 -1.122446797e+00 4.44 -6.375000017e-01 -1.031420716e+00 -1.104865610e+00 4.46 -6.149299358e-01 -1.013502912e+00 -1.087541526e+00 4.48 -5.925807237e-01 -9.955182358e-01 -1.070469618e+00 4.50 -5.704940187e-01 -9.774773582e-01 -1.053644090e+00 4.52 -5.487121309e-01 -9.593910914e-01 -1.037058567e+00 4.54 -5.272775193e-01 -9.412705119e-01 -1.020706309e+00 4.56 -5.062322587e-01 -9.231270635e-01 -1.004580372e+00 4.58 -4.856174951e-01 -9.049726359e-01 -9.886737135e-01 4.60 -4.654729011e-01 -8.868196166e-01 -9.729792513e-01 4.62 -4.458361430e-01 -8.686806607e-01 -9.574898842e-01 4.64 -4.267423736e-01 -8.505670539e-01 -9.421984792e-01 4.66 -4.082237597e-01 -8.324949694e-01 -9.273643147e-01 4.68 -3.903090563e-01 -8.144807039e-01 -9.127413786e-01 4.70 -3.730232353e-01 -7.965378000e-01 -8.982351095e-01 4.72 -3.563871781e-01 -7.786804609e-01 -8.838473599e-01 4.74 -3.404174351e-01 -7.609239152e-01 -8.695783507e-01 4.76 -3.251260592e-01 -7.432833974e-01 -8.554267313e-01 4.78 -3.105205133e-01 -7.257739993e-01 -8.413896478e-01 4.80 -2.966036528e-01 -7.084105115e-01 -8.274628201e-01 4.82 -2.833737823e-01 -6.912072597e-01 -8.136406273e-01 4.84 -2.708247818e-01 -6.741779389e-01 -7.999162031e-01 4.86 -2.589462993e-01 -6.573354518e-01 -7.862815405e-01 4.88 -2.477240019e-01 -6.407053970e-01 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-9.100584162e-02 5.96 -2.081143724e-02 -5.576857253e-02 -8.365101950e-02 5.98 -1.910689674e-02 -5.115430506e-02 -7.672693714e-02 6.00 -1.749840691e-02 -4.685234885e-02 -7.027158799e-02