# 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 = BrKNa2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 nan nan 1.30 1.366780018e+06 1.366780018e+06 1.32 1.048570756e+06 1.048570756e+06 1.34 8.075836507e+05 8.075836507e+05 1.36 6.243316127e+05 6.243316127e+05 1.38 4.844291715e+05 4.844291715e+05 1.40 3.772103781e+05 3.772103781e+05 1.42 2.947332143e+05 2.947332143e+05 1.44 2.310584276e+05 2.310584276e+05 1.46 1.817267472e+05 1.817267472e+05 1.48 1.433768099e+05 1.433768099e+05 1.50 1.134650979e+05 1.134650979e+05 1.52 9.005970192e+04 9.005970192e+04 1.54 7.168810938e+04 7.168810938e+04 1.56 5.722391538e+04 5.722391538e+04 1.58 4.580224618e+04 4.580224618e+04 1.60 3.675717488e+04 3.675717488e+04 1.62 2.957417607e+04 2.957417607e+04 1.64 2.385439285e+04 2.385439285e+04 1.66 1.928765230e+04 1.928765230e+04 1.68 1.563211542e+04 1.563211542e+04 1.70 1.269868195e+04 1.269868195e+04 1.72 1.033892822e+04 1.033892822e+04 1.74 8.436123754e+03 8.436123754e+03 1.76 6.898222043e+03 6.898222043e+03 1.78 5.652449738e+03 5.652449738e+03 1.80 4.641090912e+03 4.641090912e+03 1.82 3.818278199e+03 3.818278199e+03 1.84 3.147484733e+03 3.147484733e+03 1.86 2.599471260e+03 2.599471260e+03 1.88 2.150886456e+03 2.150886456e+03 1.90 1.782973181e+03 1.782973181e+03 1.92 1.480639069e+03 1.480639069e+03 1.94 1.231732631e+03 1.231732631e+03 1.96 1.026445640e+03 1.026445640e+03 1.98 8.568386529e+02 8.568386529e+02 2.00 7.164532736e+02 7.164532736e+02 2.02 6.000566629e+02 6.000566629e+02 2.04 5.033871564e+02 5.033871564e+02 2.06 4.229671066e+02 4.229671066e+02 2.08 3.559553935e+02 3.559553935e+02 2.10 3.000274115e+02 3.000274115e+02 2.12 2.532751602e+02 2.532751602e+02 2.14 2.141354777e+02 2.141354777e+02 2.16 1.813200565e+02 1.813200565e+02 2.18 1.537575756e+02 1.537575756e+02 2.20 1.305710304e+02 1.305710304e+02 2.22 1.110351551e+02 1.110351551e+02 2.24 9.454943753e+01 9.454943753e+01 2.26 8.061568569e+01 8.061568569e+01 2.28 6.882020401e+01 6.882020401e+01 2.30 5.881903363e+01 5.881903363e+01 2.32 5.032595298e+01 5.032595298e+01 2.34 4.310425499e+01 4.310425499e+01 2.36 3.695228617e+01 3.695228617e+01 2.38 3.170626146e+01 3.170626146e+01 2.40 2.722187288e+01 2.722187288e+01 2.42 2.338195841e+01 2.338195841e+01 2.44 2.008817446e+01 2.008817446e+01 2.46 1.725820768e+01 1.725820768e+01 2.48 1.482275457e+01 1.482275457e+01 2.50 1.272318649e+01 1.272318649e+01 2.52 1.090975064e+01 1.090975064e+01 2.54 9.341184711e+00 9.341184711e+00 2.56 7.982124134e+00 7.982124134e+00 2.58 6.803508531e+00 6.803508531e+00 2.60 5.779521495e+00 5.779521495e+00 2.62 4.887762968e+00 4.887762968e+00 2.64 4.109952396e+00 4.109952396e+00 2.66 3.430456494e+00 3.430456494e+00 2.68 2.835950468e+00 2.835950468e+00 2.70 2.315042656e+00 2.315042656e+00 2.72 1.856769812e+00 1.856769812e+00 2.74 1.454247953e+00 1.454247953e+00 2.76 1.100425058e+00 1.100425058e+00 2.78 7.889234681e-01 7.889234681e-01 2.80 5.143559144e-01 5.143559144e-01 2.82 2.720600412e-01 2.720600412e-01 2.84 5.815079983e-02 5.815079983e-02 2.86 -1.308209250e-01 -1.308209250e-01 2.88 -2.978315451e-01 -2.978315451e-01 2.90 -4.454570726e-01 -4.454570726e-01 2.92 -5.759500493e-01 -5.759500493e-01 2.94 -6.912638259e-01 -6.912638259e-01 2.96 -7.930989606e-01 -7.930989606e-01 2.98 -8.829631505e-01 -8.829631505e-01 3.00 -9.621617676e-01 -9.621617676e-01 3.02 -1.031768487e+00 -1.031768487e+00 3.04 -1.092775746e+00 -1.092775746e+00 3.06 -1.146064925e+00 -1.146064925e+00 3.08 -1.192410060e+00 -1.192410060e+00 3.10 -1.232452116e+00 -1.232452116e+00 3.12 -1.266784300e+00 -1.266784300e+00 3.14 -1.295930707e+00 -1.295930707e+00 3.16 -1.320355947e+00 -1.320355947e+00 3.18 -1.340473526e+00 -1.340473526e+00 3.20 -1.356653138e+00 -1.356653138e+00 3.22 -1.369156564e+00 -1.369156564e+00 3.24 -1.378414901e+00 -1.378414901e+00 3.26 -1.384693114e+00 -1.384693114e+00 3.28 -1.388180960e+00 -1.388180960e+00 3.30 -1.389109069e+00 -1.389109069e+00 3.32 -1.387690690e+00 -1.387690690e+00 3.34 -1.384129510e+00 -1.384129510e+00 3.36 -1.378613546e+00 -1.378613546e+00 3.38 -1.371295195e+00 -1.371295195e+00 3.40 -1.362349614e+00 -1.362349614e+00 3.42 -1.351930779e+00 -1.351930779e+00 3.44 -1.340183788e+00 -1.340183788e+00 3.46 -1.327215750e+00 -1.327215750e+00 3.48 -1.313176968e+00 -1.313176968e+00 3.50 -1.298206155e+00 -1.298206155e+00 3.52 -1.282415252e+00 -1.282415252e+00 3.54 -1.266075970e+00 -1.266075970e+00 3.56 -1.249183306e+00 -1.249183306e+00 3.58 -1.231708534e+00 -1.231708534e+00 3.60 -1.213745407e+00 -1.213745407e+00 3.62 -1.195379109e+00 -1.195379109e+00 3.64 -1.176686595e+00 -1.176686595e+00 3.66 -1.157736971e+00 -1.157736971e+00 3.68 -1.138591895e+00 -1.138591895e+00 3.70 -1.119306021e+00 -1.119306021e+00 3.72 -1.099927179e+00 -1.099927179e+00 3.74 -1.080497624e+00 -1.080497624e+00 3.76 -1.061054050e+00 -1.061054050e+00 3.78 -1.041627957e+00 -1.041627957e+00 3.80 -1.022246354e+00 -1.022246354e+00 3.82 -1.002932278e+00 -1.002932278e+00 3.84 -9.837053001e-01 -9.837053001e-01 3.86 -9.645820160e-01 -9.645820160e-01 3.88 -9.455765063e-01 -9.455765063e-01 3.90 -9.267007684e-01 -9.267007684e-01 3.92 -9.079651101e-01 -9.079651101e-01 3.94 -8.893785044e-01 -8.893785044e-01 3.96 -8.709715407e-01 -8.709715407e-01 3.98 -8.528216722e-01 -8.528216722e-01 4.00 -8.348191675e-01 -8.348191675e-01 4.02 -8.169739858e-01 -8.169739858e-01 4.04 -7.992959381e-01 -7.992959381e-01 4.06 -7.817937411e-01 -7.817937411e-01 4.08 -7.644756989e-01 -7.644756989e-01 4.10 -7.473497872e-01 -7.473497872e-01 4.12 -7.304237084e-01 -7.304237084e-01 4.14 -7.137049197e-01 -7.137049197e-01 4.16 -6.972006397e-01 -6.972006397e-01 4.18 -6.809178368e-01 -6.809178368e-01 4.20 -6.648632037e-01 -6.648632037e-01 4.22 -6.491248588e-01 -6.491248588e-01 4.24 -6.336357726e-01 -6.336357726e-01 4.26 -6.183729726e-01 -6.183729726e-01 4.28 -6.033450871e-01 -6.033450871e-01 4.30 -5.885597392e-01 -5.885597392e-01 4.32 -5.740303018e-01 -5.740303018e-01 4.34 -5.598044241e-01 -5.598044241e-01 4.36 -5.458270487e-01 -5.458270487e-01 4.38 -5.321036939e-01 -5.321036939e-01 4.40 -5.186387363e-01 -5.186387363e-01 4.42 -5.054354608e-01 -5.054354608e-01 4.44 -4.924961128e-01 -4.924961128e-01 4.46 -4.798217372e-01 -4.798217372e-01 4.48 -4.674126802e-01 -4.674126802e-01 4.50 -4.552686384e-01 -4.552686384e-01 4.52 -4.433882380e-01 -4.433882380e-01 4.54 -4.317693470e-01 -4.317693470e-01 4.56 -4.204088594e-01 -4.204088594e-01 4.58 -4.093036024e-01 -4.093036024e-01 4.60 -3.984495223e-01 -3.984495223e-01 4.62 -3.878420413e-01 -3.878420413e-01 4.64 -3.774761222e-01 -3.774761222e-01 4.66 -3.673463287e-01 -3.673463287e-01 4.68 -3.574468852e-01 -3.574468852e-01 4.70 -3.477717357e-01 -3.477717357e-01 4.72 -3.383146022e-01 -3.383146022e-01 4.74 -3.290690409e-01 -3.290690409e-01 4.76 -3.200269945e-01 -3.200269945e-01 4.78 -3.111811473e-01 -3.111811473e-01 4.80 -3.025275820e-01 -3.025275820e-01 4.82 -2.940596736e-01 -2.940596736e-01 4.84 -2.857708016e-01 -2.857708016e-01 4.86 -2.776546739e-01 -2.776546739e-01 4.88 -2.697050655e-01 -2.697050655e-01 4.90 -2.619159616e-01 -2.619159616e-01 4.92 -2.542815897e-01 -2.542815897e-01 4.94 -2.467968239e-01 -2.467968239e-01 4.96 -2.394626940e-01 -2.394626940e-01 4.98 -2.322664102e-01 -2.322664102e-01 5.00 -2.252036358e-01 -2.252036358e-01 5.02 -2.182703295e-01 -2.182703295e-01 5.04 -2.114627899e-01 -2.114627899e-01 5.06 -2.047776638e-01 -2.047776638e-01 5.08 -1.982119510e-01 -1.982119510e-01 5.10 -1.917630051e-01 -1.917630051e-01 5.12 -1.854285311e-01 -1.854285311e-01 5.14 -1.792065786e-01 -1.792065786e-01 5.16 -1.730955565e-01 -1.730955565e-01 5.18 -1.673681026e-01 -1.673681026e-01 5.20 -1.617646310e-01 -1.617646310e-01 5.22 -1.562364376e-01 -1.562364376e-01 5.24 -1.507860757e-01 -1.507860757e-01 5.26 -1.454161224e-01 -1.454161224e-01 5.28 -1.401291676e-01 -1.401291676e-01 5.30 -1.349278020e-01 -1.349278020e-01 5.32 -1.298146027e-01 -1.298146027e-01 5.34 -1.247921191e-01 -1.247921191e-01 5.36 -1.198628569e-01 -1.198628569e-01 5.38 -1.150292629e-01 -1.150292629e-01 5.40 -1.102937079e-01 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-2.594924044e-02 -2.594924044e-02 5.94 -2.415735429e-02 -2.415735429e-02 5.96 -2.245861919e-02 -2.245861919e-02 5.98 -2.085045358e-02 -2.085045358e-02 6.00 -1.933017544e-02 -1.933017544e-02