# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Tseplyaev-V-I-Starikov-S-V--U-N # implementation = 2016--Tseplyaev-V-I--U-N--LAMMPS--ipr1 # composition = NU # 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 2.891151891e+03 2.891151891e+03 nan nan 0.86 nan nan nan nan 2.236107948e+03 2.236107948e+03 nan nan 0.88 nan nan nan nan 1.731722088e+03 1.731722088e+03 nan nan 0.90 nan nan nan nan 1.343903745e+03 1.343903745e+03 nan nan 0.92 nan nan nan nan 1.044884954e+03 1.044884954e+03 nan nan 0.94 4.038660517e+03 4.038660517e+03 nan nan 8.140045349e+02 8.140045349e+02 nan nan 0.96 3.227516814e+03 3.227516814e+03 nan nan 6.355479970e+02 6.355479970e+02 nan nan 0.98 2.581261778e+03 2.581261778e+03 nan nan 4.974720927e+02 4.974720927e+02 nan nan 1.00 2.066292931e+03 2.066292931e+03 nan nan 3.906291145e+02 3.906291145e+02 nan nan 1.02 1.655690176e+03 1.655690176e+03 nan nan 3.079814662e+02 3.079814662e+02 nan nan 1.04 1.328810090e+03 1.328810090e+03 nan nan 2.439211038e+02 2.439211038e+02 nan nan 1.06 1.067915959e+03 1.067915959e+03 nan nan 1.941059225e+02 1.941059225e+02 nan nan 1.08 8.594772223e+02 8.594772223e+02 3.997973064e+03 3.997973064e+03 1.553066481e+02 1.553066481e+02 7.521929771e+03 7.521929771e+03 1.10 6.928646293e+02 6.928646293e+02 3.320048573e+03 3.320048573e+03 1.249903584e+02 1.249903584e+02 6.348288057e+03 6.348288057e+03 1.12 5.596091294e+02 5.596091294e+02 2.758597680e+03 2.758597680e+03 1.012184436e+02 1.012184436e+02 5.360130607e+03 5.360130607e+03 1.14 4.529487263e+02 4.529487263e+02 2.293414391e+03 2.293414391e+03 8.249134766e+01 8.249134766e+01 4.527691226e+03 4.527691226e+03 1.16 3.675757693e+02 3.675757693e+02 1.907784847e+03 1.907784847e+03 6.767869278e+01 6.767869278e+01 3.826323643e+03 3.826323643e+03 1.18 2.992601414e+02 2.992601414e+02 1.587908975e+03 1.587908975e+03 5.593149193e+01 5.593149193e+01 3.234982286e+03 3.234982286e+03 1.20 2.444743785e+02 2.444743785e+02 1.322540757e+03 1.322540757e+03 4.661236716e+01 4.661236716e+01 2.737077399e+03 2.737077399e+03 1.22 2.004110557e+02 2.004110557e+02 1.102347012e+03 1.102347012e+03 3.921060634e+01 3.921060634e+01 2.317170066e+03 2.317170066e+03 1.24 1.649327778e+02 1.649327778e+02 9.191897712e+02 9.191897712e+02 3.290332606e+01 3.290332606e+01 1.962581325e+03 1.962581325e+03 1.26 1.363497951e+02 1.363497951e+02 7.681820862e+02 7.681820862e+02 2.882603982e+01 2.882603982e+01 1.662952054e+03 1.662952054e+03 1.28 1.133039289e+02 1.133039289e+02 6.428863044e+02 6.428863044e+02 2.559939666e+01 2.559939666e+01 1.409740562e+03 1.409740562e+03 1.30 9.470839453e+01 9.470839453e+01 5.386511359e+02 5.386511359e+02 2.282073281e+01 2.282073281e+01 1.195746481e+03 1.195746481e+03 1.32 7.963199099e+01 7.963199099e+01 4.518981198e+02 4.518981198e+02 2.041578872e+01 2.041578872e+01 1.014772844e+03 1.014772844e+03 1.34 6.733209750e+01 6.733209750e+01 3.797470537e+02 3.797470537e+02 1.836491170e+01 1.836491170e+01 8.615240009e+02 8.615240009e+02 1.36 5.724155064e+01 5.724155064e+01 3.197353167e+02 3.197353167e+02 1.662687758e+01 1.662687758e+01 7.319108725e+02 7.319108725e+02 1.38 4.894857450e+01 4.894857450e+01 2.697975172e+02 2.697975172e+02 1.515109065e+01 1.515109065e+01 6.220676641e+02 6.220676641e+02 1.40 4.211746300e+01 4.211746300e+01 2.281749328e+02 2.281749328e+02 1.385613581e+01 1.385613581e+01 5.295168982e+02 5.295168982e+02 1.42 3.578547633e+01 3.578547633e+01 1.934372504e+02 1.934372504e+02 1.268429409e+01 1.268429409e+01 4.512897393e+02 4.512897393e+02 1.44 3.163046453e+01 3.163046453e+01 1.643942858e+02 1.643942858e+02 1.159489936e+01 1.159489936e+01 3.850827636e+02 3.850827636e+02 1.46 2.815573352e+01 2.815573352e+01 1.398100013e+02 1.398100013e+02 1.045999730e+01 1.045999730e+01 3.286987363e+02 3.286987363e+02 1.48 2.534002632e+01 2.534002632e+01 1.193285734e+02 1.193285734e+02 9.498937311e+00 9.498937311e+00 2.809468784e+02 2.809468784e+02 1.50 2.275790499e+01 2.275790499e+01 1.020192766e+02 1.020192766e+02 8.568644966e+00 8.568644966e+00 2.405175632e+02 2.405175632e+02 1.52 2.038715137e+01 2.038715137e+01 8.737331408e+01 8.737331408e+01 7.672977284e+00 7.672977284e+00 2.061836497e+02 2.061836497e+02 1.54 1.824662050e+01 1.824662050e+01 7.498480878e+01 7.498480878e+01 6.830144011e+00 6.830144011e+00 1.769199768e+02 1.769199768e+02 1.56 1.632208005e+01 1.632208005e+01 6.447814450e+01 6.447814450e+01 6.040604037e+00 6.040604037e+00 1.519482813e+02 1.519482813e+02 1.58 1.460485395e+01 1.460485395e+01 5.552800936e+01 5.552800936e+01 5.302051957e+00 5.302051957e+00 1.306653964e+02 1.306653964e+02 1.60 1.307344396e+01 1.307344396e+01 4.785347486e+01 4.785347486e+01 4.604947820e+00 4.604947820e+00 1.124849877e+02 1.124849877e+02 1.62 1.168348899e+01 1.168348899e+01 4.122604178e+01 4.122604178e+01 3.943106760e+00 3.943106760e+00 9.691428727e+01 9.691428727e+01 1.64 1.039009182e+01 1.039009182e+01 3.547197403e+01 3.547197403e+01 3.303229599e+00 3.303229599e+00 8.352521182e+01 8.352521182e+01 1.66 9.156507426e+00 9.156507426e+00 3.046527846e+01 3.046527846e+01 2.674244908e+00 2.674244908e+00 7.194156908e+01 7.194156908e+01 1.68 7.988196347e+00 7.988196347e+00 2.610473915e+01 2.610473915e+01 2.049952965e+00 2.049952965e+00 6.194459576e+01 6.194459576e+01 1.70 6.884189732e+00 6.884189732e+00 2.230127363e+01 2.230127363e+01 1.425273924e+00 1.425273924e+00 5.328655269e+01 5.328655269e+01 1.72 5.834781932e+00 5.834781932e+00 1.899276783e+01 1.899276783e+01 8.129282652e-01 8.129282652e-01 4.577610763e+01 4.577610763e+01 1.74 4.850905988e+00 4.850905988e+00 1.578573574e+01 1.578573574e+01 2.259076928e-01 2.259076928e-01 3.924488454e+01 3.924488454e+01 1.76 3.945684217e+00 3.945684217e+00 1.349557744e+01 1.349557744e+01 -4.502806428e-01 -4.502806428e-01 3.356795591e+01 3.356795591e+01 1.78 3.119128027e+00 3.119128027e+00 1.156120169e+01 1.156120169e+01 -1.162722854e+00 -1.162722854e+00 2.864261416e+01 2.864261416e+01 1.80 2.364423567e+00 2.364423567e+00 9.874162522e+00 9.874162522e+00 -1.866804786e+00 -1.866804786e+00 2.435873387e+01 2.435873387e+01 1.82 1.678456333e+00 1.678456333e+00 8.338088830e+00 8.338088830e+00 -2.642530803e+00 -2.642530803e+00 2.063762641e+01 2.063762641e+01 1.84 1.054908717e+00 1.054908717e+00 6.943135214e+00 6.943135214e+00 -3.541952194e+00 -3.541952194e+00 1.740712765e+01 1.740712765e+01 1.86 4.868352891e-01 4.868352891e-01 5.685123785e+00 5.685123785e+00 -4.254293224e+00 -4.254293224e+00 1.459724889e+01 1.459724889e+01 1.88 -3.108065219e-02 -3.108065219e-02 4.550375039e+00 4.550375039e+00 -4.827066671e+00 -4.827066671e+00 1.215371389e+01 1.215371389e+01 1.90 -4.973142164e-01 -4.973142164e-01 3.523330099e+00 3.523330099e+00 -5.305884589e+00 -5.305884589e+00 1.001915772e+01 1.001915772e+01 1.92 -1.267752757e+00 -1.267752757e+00 2.594619625e+00 2.594619625e+00 -5.713035541e+00 -5.713035541e+00 8.149631849e+00 8.149631849e+00 1.94 -1.927307036e+00 -1.927307036e+00 1.755603408e+00 1.755603408e+00 -6.058430922e+00 -6.058430922e+00 6.320056007e+00 6.320056007e+00 1.96 -2.450748408e+00 -2.450748408e+00 9.953329944e-01 9.953329944e-01 -6.352206262e+00 -6.352206262e+00 4.991859419e+00 4.991859419e+00 1.98 -2.891091531e+00 -2.891091531e+00 3.031838857e-01 3.031838857e-01 -6.602400551e+00 -6.602400551e+00 3.866191865e+00 3.866191865e+00 2.00 -3.440955992e+00 -3.440955992e+00 -3.290229653e-01 -3.290229653e-01 -6.814142610e+00 -6.814142610e+00 2.871678430e+00 2.871678430e+00 2.02 -3.964999779e+00 -3.964999779e+00 -1.068723565e+00 -1.068723565e+00 -6.992512230e+00 -6.992512230e+00 1.724807793e+00 1.724807793e+00 2.04 -4.494407419e+00 -4.494407419e+00 -1.844890731e+00 -1.844890731e+00 -7.143487379e+00 -7.143487379e+00 7.212343884e-01 7.212343884e-01 2.06 -4.993964119e+00 -4.993964119e+00 -2.511514153e+00 -2.511514153e+00 -7.272999925e+00 -7.272999925e+00 -1.482219552e-01 -1.482219552e-01 2.08 -5.437614413e+00 -5.437614413e+00 -3.084915158e+00 -3.084915158e+00 -7.382327496e+00 -7.382327496e+00 -9.055471770e-01 -9.055471770e-01 2.10 -5.819474007e+00 -5.819474007e+00 -3.571244177e+00 -3.571244177e+00 -7.466293343e+00 -7.466293343e+00 -1.562901696e+00 -1.562901696e+00 2.12 -6.150192768e+00 -6.150192768e+00 -3.986997473e+00 -3.986997473e+00 -7.527927136e+00 -7.527927136e+00 -2.133929937e+00 -2.133929937e+00 2.14 -6.436720917e+00 -6.436720917e+00 -4.366427474e+00 -4.366427474e+00 -7.570941278e+00 -7.570941278e+00 -2.613139641e+00 -2.613139641e+00 2.16 -6.684330797e+00 -6.684330797e+00 -4.813425500e+00 -4.813425500e+00 -7.598583179e+00 -7.598583179e+00 -2.999929921e+00 -2.999929921e+00 2.18 -6.901866123e+00 -6.901866123e+00 -5.180987777e+00 -5.180987777e+00 -7.614241691e+00 -7.614241691e+00 -3.313046580e+00 -3.313046580e+00 2.20 -7.098562861e+00 -7.098562861e+00 -5.517542729e+00 -5.517542729e+00 -7.620433837e+00 -7.620433837e+00 -3.565065272e+00 -3.565065272e+00 2.22 -7.276842185e+00 -7.276842185e+00 -5.818572549e+00 -5.818572549e+00 -7.610668322e+00 -7.610668322e+00 -3.865288403e+00 -3.865288403e+00 2.24 -7.438880005e+00 -7.438880005e+00 -6.079350926e+00 -6.079350926e+00 -7.583767797e+00 -7.583767797e+00 -4.152277735e+00 -4.152277735e+00 2.26 -7.585568865e+00 -7.585568865e+00 -6.297533892e+00 -6.297533892e+00 -7.541250728e+00 -7.541250728e+00 -4.412297864e+00 -4.412297864e+00 2.28 -7.716728067e+00 -7.716728067e+00 -6.471284006e+00 -6.471284006e+00 -7.485884740e+00 -7.485884740e+00 -4.678223165e+00 -4.678223165e+00 2.30 -7.830759610e+00 -7.830759610e+00 -6.602784265e+00 -6.602784265e+00 -7.420671333e+00 -7.420671333e+00 -4.946723535e+00 -4.946723535e+00 2.32 -7.925172502e+00 -7.925172502e+00 -6.701090050e+00 -6.701090050e+00 -7.348389130e+00 -7.348389130e+00 -5.219903377e+00 -5.219903377e+00 2.34 -7.998060886e+00 -7.998060886e+00 -6.775415070e+00 -6.775415070e+00 -7.271319145e+00 -7.271319145e+00 -5.485818582e+00 -5.485818582e+00 2.36 -8.048703182e+00 -8.048703182e+00 -6.834804178e+00 -6.834804178e+00 -7.191205748e+00 -7.191205748e+00 -5.739765150e+00 -5.739765150e+00 2.38 -8.078740356e+00 -8.078740356e+00 -6.888600105e+00 -6.888600105e+00 -7.109158784e+00 -7.109158784e+00 -5.974840845e+00 -5.974840845e+00 2.40 -8.090816439e+00 -8.090816439e+00 -6.944911137e+00 -6.944911137e+00 -7.025356193e+00 -7.025356193e+00 -6.187392621e+00 -6.187392621e+00 2.42 -8.087061540e+00 -8.087061540e+00 -7.003285563e+00 -7.003285563e+00 -6.938905428e+00 -6.938905428e+00 -6.379468821e+00 -6.379468821e+00 2.44 -8.069130160e+00 -8.069130160e+00 -7.060621881e+00 -7.060621881e+00 -6.848889076e+00 -6.848889076e+00 -6.550491053e+00 -6.550491053e+00 2.46 -8.038482966e+00 -8.038482966e+00 -7.118031049e+00 -7.118031049e+00 -6.754167040e+00 -6.754167040e+00 -6.700572109e+00 -6.700572109e+00 2.48 -7.996668241e+00 -7.996668241e+00 -7.170822753e+00 -7.170822753e+00 -6.650642635e+00 -6.650642635e+00 -6.830051326e+00 -6.830051326e+00 2.50 -7.945367053e+00 -7.945367053e+00 -7.211477621e+00 -7.211477621e+00 -6.532630457e+00 -6.532630457e+00 -6.939409384e+00 -6.939409384e+00 2.52 -7.886422484e+00 -7.886422484e+00 -7.239123785e+00 -7.239123785e+00 -6.397446981e+00 -6.397446981e+00 -7.027095625e+00 -7.027095625e+00 2.54 -7.820903615e+00 -7.820903615e+00 -7.254805561e+00 -7.254805561e+00 -6.243754857e+00 -6.243754857e+00 -7.092339071e+00 -7.092339071e+00 2.56 -7.743582667e+00 -7.743582667e+00 -7.260653857e+00 -7.260653857e+00 -6.072604034e+00 -6.072604034e+00 -7.137273524e+00 -7.137273524e+00 2.58 -7.654511686e+00 -7.654511686e+00 -7.259368157e+00 -7.259368157e+00 -5.887857933e+00 -5.887857933e+00 -7.164717053e+00 -7.164717053e+00 2.60 -7.553916298e+00 -7.553916298e+00 -7.252870384e+00 -7.252870384e+00 -5.696246805e+00 -5.696246805e+00 -7.177114373e+00 -7.177114373e+00 2.62 -7.442307156e+00 -7.442307156e+00 -7.241879118e+00 -7.241879118e+00 -5.507447822e+00 -5.507447822e+00 -7.176604507e+00 -7.176604507e+00 2.64 -7.321557598e+00 -7.321557598e+00 -7.227763627e+00 -7.227763627e+00 -5.333177163e+00 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