# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Gao-H-Otero-de-la-Roza-A-Aouadi-S-M-et-al--AgTaO3 # implementation = 2013--Gao-H--AgTaO3--LAMMPS--ipr2 # composition = AgTa # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan 9.965793295e+02 9.965793295e+02 nan nan 0.94 nan nan nan nan 9.127434623e+02 9.127434623e+02 nan nan 0.96 nan nan nan nan 8.368328294e+02 8.368328294e+02 nan nan 0.98 nan nan nan nan 7.680135387e+02 7.680135387e+02 nan nan 1.00 nan nan nan nan 7.055485605e+02 7.055485605e+02 nan nan 1.02 nan nan nan nan 6.487853213e+02 6.487853213e+02 nan nan 1.04 nan nan nan nan 5.971450519e+02 5.971450519e+02 nan nan 1.06 8.419128606e+02 8.419128606e+02 nan nan 5.501136177e+02 5.501136177e+02 nan nan 1.08 7.771331598e+02 7.771331598e+02 nan nan 5.072448455e+02 5.072448455e+02 nan nan 1.10 7.158896466e+02 7.158896466e+02 nan nan 4.667242066e+02 4.667242066e+02 nan nan 1.12 6.554582073e+02 6.554582073e+02 nan nan 4.267358975e+02 4.267358975e+02 nan nan 1.14 5.971097260e+02 5.971097260e+02 nan nan 3.881274391e+02 3.881274391e+02 nan nan 1.16 5.417309460e+02 5.417309460e+02 7.360941823e+02 7.360941823e+02 3.514902504e+02 3.514902504e+02 nan nan 1.18 4.898575757e+02 4.898575757e+02 6.665338450e+02 6.665338450e+02 3.171817197e+02 3.171817197e+02 1.006873637e+03 1.006873637e+03 1.20 4.417670503e+02 4.417670503e+02 6.020287398e+02 6.020287398e+02 2.853870458e+02 2.853870458e+02 9.143369368e+02 9.143369368e+02 1.22 3.975499884e+02 3.975499884e+02 5.426993592e+02 5.426993592e+02 2.561668764e+02 2.561668764e+02 8.292723923e+02 8.292723923e+02 1.24 3.571649110e+02 3.571649110e+02 4.884900750e+02 4.884900750e+02 2.294937871e+02 2.294937871e+02 7.515025175e+02 7.515025175e+02 1.26 3.204798419e+02 3.204798419e+02 4.392246054e+02 4.392246054e+02 2.052800152e+02 2.052800152e+02 6.807139452e+02 6.807139452e+02 1.28 2.873036639e+02 2.873036639e+02 3.946478232e+02 3.946478232e+02 1.833983646e+02 1.833983646e+02 6.165072121e+02 6.165072121e+02 1.30 2.574095016e+02 2.574095016e+02 3.544569328e+02 3.544569328e+02 1.636977940e+02 1.636977940e+02 5.584337014e+02 5.584337014e+02 1.32 2.305519269e+02 2.305519269e+02 3.183244098e+02 3.183244098e+02 1.460148875e+02 1.460148875e+02 5.060226531e+02 5.060226531e+02 1.34 2.064794022e+02 2.064794022e+02 2.859145924e+02 2.859145924e+02 1.301821503e+02 1.301821503e+02 4.588005342e+02 4.588005342e+02 1.36 1.849430751e+02 1.849430751e+02 2.568954072e+02 2.568954072e+02 1.160338722e+02 1.160338722e+02 4.163044397e+02 4.163044397e+02 1.38 1.657027989e+02 1.657027989e+02 2.309463964e+02 2.309463964e+02 1.034101411e+02 1.034101411e+02 3.779329476e+02 3.779329476e+02 1.40 1.485310611e+02 1.485310611e+02 2.077639551e+02 2.077639551e+02 9.215946246e+01 9.215946246e+01 3.430019957e+02 3.430019957e+02 1.42 1.332153525e+02 1.332153525e+02 1.870644907e+02 1.870644907e+02 8.214033862e+01 8.214033862e+01 3.112760225e+02 3.112760225e+02 1.44 1.195593894e+02 1.195593894e+02 1.685860515e+02 1.685860515e+02 7.322208389e+01 7.322208389e+01 2.825230216e+02 2.825230216e+02 1.46 1.073835066e+02 1.073835066e+02 1.520888508e+02 1.520888508e+02 6.528508668e+01 6.528508668e+01 2.565072667e+02 2.565072667e+02 1.48 9.652446550e+01 9.652446550e+01 1.373550110e+02 1.373550110e+02 5.822068161e+01 5.822068161e+01 2.329964672e+02 2.329964672e+02 1.50 8.683486209e+01 8.683486209e+01 1.241877739e+02 1.241877739e+02 5.193075527e+01 5.193075527e+01 2.117666782e+02 2.117666782e+02 1.52 7.818227575e+01 7.818227575e+01 1.124103653e+02 1.124103653e+02 4.632717852e+01 4.632717852e+01 1.926055099e+02 1.926055099e+02 1.54 7.044826149e+01 7.044826149e+01 1.018646517e+02 1.018646517e+02 4.133113501e+01 4.133113501e+01 1.753140659e+02 1.753140659e+02 1.56 6.352726331e+01 6.352726331e+01 9.240969079e+01 9.240969079e+01 3.687239682e+01 3.687239682e+01 1.597079444e+02 1.597079444e+02 1.58 5.732550340e+01 5.732550340e+01 8.392025035e+01 8.392025035e+01 3.288858408e+01 3.288858408e+01 1.456175576e+02 1.456175576e+02 1.60 5.175988634e+01 5.175988634e+01 7.628534709e+01 7.628534709e+01 2.932443451e+01 2.932443451e+01 1.328879694e+02 1.328879694e+02 1.62 4.675694450e+01 4.675694450e+01 6.940684030e+01 6.940684030e+01 2.613110052e+01 2.613110052e+01 1.213784000e+02 1.213784000e+02 1.64 4.225184207e+01 4.225184207e+01 6.319810369e+01 6.319810369e+01 2.326548532e+01 2.326548532e+01 1.109615129e+02 1.109615129e+02 1.66 3.818744760e+01 3.818744760e+01 5.758278869e+01 5.758278869e+01 2.068962473e+01 2.068962473e+01 1.015225690e+02 1.015225690e+02 1.68 3.451348038e+01 3.451348038e+01 5.249368607e+01 5.249368607e+01 1.837011821e+01 1.837011821e+01 9.295851027e+01 9.295851027e+01 1.70 3.118573177e+01 3.118573177e+01 4.787168761e+01 4.787168761e+01 1.627760988e+01 1.627760988e+01 8.517701950e+01 8.517701950e+01 1.72 2.816536048e+01 2.816536048e+01 4.366484630e+01 4.366484630e+01 1.438631874e+01 1.438631874e+01 7.809558778e+01 7.809558778e+01 1.74 2.541825870e+01 2.541825870e+01 3.982753107e+01 3.982753107e+01 1.267361628e+01 1.267361628e+01 7.164061229e+01 7.164061229e+01 1.76 2.291448508e+01 2.291448508e+01 3.631967058e+01 3.631967058e+01 1.111964848e+01 1.111964848e+01 6.574653904e+01 6.574653904e+01 1.78 2.062775971e+01 2.062775971e+01 3.310607983e+01 3.310607983e+01 9.706999283e+00 9.706999283e+00 6.035505949e+01 6.035505949e+01 1.80 1.853501622e+01 1.853501622e+01 3.015586270e+01 3.015586270e+01 8.420392074e+00 8.420392074e+00 5.541436577e+01 5.541436577e+01 1.82 1.661600566e+01 1.661600566e+01 2.744188376e+01 2.744188376e+01 7.246425672e+00 7.246425672e+00 5.087846619e+01 5.087846619e+01 1.84 1.485294726e+01 1.485294726e+01 2.494030245e+01 2.494030245e+01 6.173341610e+00 6.173341610e+00 4.670656074e+01 4.670656074e+01 1.86 1.323022125e+01 1.323022125e+01 2.263016343e+01 2.263016343e+01 5.190819421e+00 5.190819421e+00 4.286247434e+01 4.286247434e+01 1.88 1.173409915e+01 1.173409915e+01 2.049303682e+01 2.049303682e+01 4.289796932e+00 4.289796932e+00 3.931414531e+01 3.931414531e+01 1.90 1.035250745e+01 1.035250745e+01 1.851270302e+01 1.851270302e+01 3.462312776e+00 3.462312776e+00 3.603316522e+01 3.603316522e+01 1.92 9.074820712e+00 9.074820712e+00 1.667487671e+01 1.667487671e+01 2.701368561e+00 2.701368561e+00 3.299436657e+01 3.299436657e+01 1.94 7.891680718e+00 7.891680718e+00 1.496696563e+01 1.496696563e+01 2.000808360e+00 2.000808360e+00 3.017545420e+01 3.017545420e+01 1.96 6.794838446e+00 6.794838446e+00 1.337785980e+01 1.337785980e+01 1.355213451e+00 1.355213451e+00 2.755667661e+01 2.755667661e+01 1.98 5.777016103e+00 5.777016103e+00 1.189774743e+01 1.189774743e+01 7.598104101e-01 7.598104101e-01 2.512053354e+01 2.512053354e+01 2.00 4.831786701e+00 4.831786701e+00 1.051795428e+01 1.051795428e+01 2.103908983e-01 2.103908983e-01 2.285151599e+01 2.285151599e+01 2.02 3.953468945e+00 3.953468945e+00 9.230803407e+00 9.230803407e+00 -2.967583402e-01 -2.967583402e-01 2.073587559e+01 2.073587559e+01 2.04 3.137035477e+00 3.137035477e+00 8.029492760e+00 8.029492760e+00 -7.649165780e-01 -7.649165780e-01 1.876142010e+01 1.876142010e+01 2.06 2.378032750e+00 2.378032750e+00 6.907988233e+00 6.907988233e+00 -1.196982454e+00 -1.196982454e+00 1.691733227e+01 1.691733227e+01 2.08 1.672511011e+00 1.672511011e+00 5.860930232e+00 5.860930232e+00 -1.595520586e+00 -1.595520586e+00 1.519400943e+01 1.519400943e+01 2.10 1.016963061e+00 1.016963061e+00 4.883551945e+00 4.883551945e+00 -1.962802325e+00 -1.962802325e+00 1.358292149e+01 1.358292149e+01 2.12 4.082706352e-01 4.082706352e-01 3.971607770e+00 3.971607770e+00 -2.300841441e+00 -2.300841441e+00 1.207648531e+01 1.207648531e+01 2.14 -1.563426553e-01 -1.563426553e-01 3.121310485e+00 3.121310485e+00 -2.611425428e+00 -2.611425428e+00 1.066795337e+01 1.066795337e+01 2.16 -6.793687505e-01 -6.793687505e-01 2.329254614e+00 2.329254614e+00 -2.896153725e+00 -2.896153725e+00 9.351293801e+00 9.351293801e+00 2.18 -1.163127331e+00 -1.163127331e+00 1.592266766e+00 1.592266766e+00 -3.156512442e+00 -3.156512442e+00 8.121001987e+00 8.121001987e+00 2.20 -1.609821278e+00 -1.609821278e+00 9.073316142e-01 9.073316142e-01 -3.393911270e+00 -3.393911270e+00 6.971991970e+00 6.971991970e+00 2.22 -2.021543724e+00 -2.021543724e+00 2.715824316e-01 2.715824316e-01 -3.609688116e+00 -3.609688116e+00 5.899551401e+00 5.899551401e+00 2.24 -2.400283178e+00 -2.400283178e+00 -3.177058109e-01 -3.177058109e-01 -3.805112456e+00 -3.805112456e+00 4.899286693e+00 4.899286693e+00 2.26 -2.747928421e+00 -2.747928421e+00 -8.631230343e-01 -8.631230343e-01 -3.981388530e+00 -3.981388530e+00 3.967086417e+00 3.967086417e+00 2.28 -3.066273179e+00 -3.066273179e+00 -1.367130347e+00 -1.367130347e+00 -4.139658394e+00 -4.139658394e+00 3.099098899e+00 3.099098899e+00 2.30 -3.357020588e+00 -3.357020588e+00 -1.832066057e+00 -1.832066057e+00 -4.281004821e+00 -4.281004821e+00 2.291712123e+00 2.291712123e+00 2.32 -3.621787458e+00 -3.621787458e+00 -2.260151418e+00 -2.260151418e+00 -4.406454082e+00 -4.406454082e+00 1.541535258e+00 1.541535258e+00 2.34 -3.862108348e+00 -3.862108348e+00 -2.653496112e+00 -2.653496112e+00 -4.516978579e+00 -4.516978579e+00 8.453745564e-01 8.453745564e-01 2.36 -4.079439448e+00 -4.079439448e+00 -3.014103493e+00 -3.014103493e+00 -4.613499365e+00 -4.613499365e+00 2.002016477e-01 2.002016477e-01 2.38 -4.275162295e+00 -4.275162295e+00 -3.343875586e+00 -3.343875586e+00 -4.696888536e+00 -4.696888536e+00 -3.968599572e-01 -3.968599572e-01 2.40 -4.450587317e+00 -4.450587317e+00 -3.644617867e+00 -3.644617867e+00 -4.767971510e+00 -4.767971510e+00 -9.485421118e-01 -9.485421118e-01 2.42 -4.606957218e+00 -4.606957218e+00 -3.918043828e+00 -3.918043828e+00 -4.827529191e+00 -4.827529191e+00 -1.457438904e+00 -1.457438904e+00 2.44 -4.745450204e+00 -4.745450204e+00 -4.165779327e+00 -4.165779327e+00 -4.876300025e+00 -4.876300025e+00 -1.926013208e+00 -1.926013208e+00 2.46 -4.867183073e+00 -4.867183073e+00 -4.389366753e+00 -4.389366753e+00 -4.914981948e+00 -4.914981948e+00 -2.356602943e+00 -2.356602943e+00 2.48 -4.973214151e+00 -4.973214151e+00 -4.590268993e+00 -4.590268993e+00 -4.944234231e+00 -4.944234231e+00 -2.751427028e+00 -2.751427028e+00 2.50 -5.064546108e+00 -5.064546108e+00 -4.769873223e+00 -4.769873223e+00 -4.964679224e+00 -4.964679224e+00 -3.112591082e+00 -3.112591082e+00 2.52 -5.142128632e+00 -5.142128632e+00 -4.929494527e+00 -4.929494527e+00 -4.976903996e+00 -4.976903996e+00 -3.442092841e+00 -3.442092841e+00 2.54 -5.206860992e+00 -5.206860992e+00 -5.070379348e+00 -5.070379348e+00 -4.981461876e+00 -4.981461876e+00 -3.741827341e+00 -3.741827341e+00 2.56 -5.259594479e+00 -5.259594479e+00 -5.193708788e+00 -5.193708788e+00 -4.978873898e+00 -4.978873898e+00 -4.013591851e+00 -4.013591851e+00 2.58 -5.301134731e+00 -5.301134731e+00 -5.300601746e+00 -5.300601746e+00 -4.969630132e+00 -4.969630132e+00 -4.259090582e+00 -4.259090582e+00 2.60 -5.332243958e+00 -5.332243958e+00 -5.392117927e+00 -5.392117927e+00 -4.954190919e+00 -4.954190919e+00 -4.479939175e+00 -4.479939175e+00 2.62 -5.353643062e+00 -5.353643062e+00 -5.469260702e+00 -5.469260702e+00 -4.932987987e+00 -4.932987987e+00 -4.677668984e+00 -4.677668984e+00 2.64 -5.366013657e+00 -5.366013657e+00 -5.532979839e+00 -5.532979839e+00 -4.906425451e+00 -4.906425451e+00 -4.853731156e+00 -4.853731156e+00 2.66 -5.370000000e+00 -5.370000000e+00 -5.584174115e+00 -5.584174115e+00 -4.874880680e+00 -4.874880680e+00 -5.009500523e+00 -5.009500523e+00 2.68 -5.366210828e+00 -5.366210828e+00 -5.623693797e+00 -5.623693797e+00 -4.838705014e+00 -4.838705014e+00 -5.146279314e+00 -5.146279314e+00 2.70 -5.355221113e+00 -5.355221113e+00 -5.652343018e+00 -5.652343018e+00 -4.798224308e+00 -4.798224308e+00 -5.265300688e+00 -5.265300688e+00 2.72 -5.337573735e+00 -5.337573735e+00 -5.670882038e+00 -5.670882038e+00 -4.753739278e+00 -4.753739278e+00 -5.367732108e+00 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