# 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 = Br2CsId # 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 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 nan nan 1.40 3.659732850e+05 3.659732850e+05 1.42 nan nan 1.44 nan nan 1.46 2.154696174e+05 2.154696174e+05 1.48 1.814335408e+05 1.814335408e+05 1.50 1.531125024e+05 1.531125024e+05 1.52 1.294908798e+05 1.294908798e+05 1.54 1.097428817e+05 1.097428817e+05 1.56 9.319626790e+04 9.319626790e+04 1.58 7.930140838e+04 7.930140838e+04 1.60 6.760838887e+04 6.760838887e+04 1.62 5.774791884e+04 5.774791884e+04 1.64 4.941582713e+04 4.941582713e+04 1.66 4.236132872e+04 4.236132872e+04 1.68 3.637695047e+04 3.637695047e+04 1.70 3.129088193e+04 3.129088193e+04 1.72 2.696030332e+04 2.696030332e+04 1.74 2.326647234e+04 2.326647234e+04 1.76 2.011030122e+04 2.011030122e+04 1.78 1.740892027e+04 1.740892027e+04 1.80 1.509296063e+04 1.509296063e+04 1.82 1.310423165e+04 1.310423165e+04 1.84 1.139380270e+04 1.139380270e+04 1.86 9.920407171e+03 9.920407171e+03 1.88 8.649292163e+03 8.649292163e+03 1.90 7.551100640e+03 7.551100640e+03 1.92 6.600936715e+03 6.600936715e+03 1.94 5.777693886e+03 5.777693886e+03 1.96 5.063389376e+03 5.063389376e+03 1.98 4.442786227e+03 4.442786227e+03 2.00 3.902907278e+03 3.902907278e+03 2.02 3.432645583e+03 3.432645583e+03 2.04 3.022506389e+03 3.022506389e+03 2.06 2.664350216e+03 2.664350216e+03 2.08 2.351192377e+03 2.351192377e+03 2.10 2.077077801e+03 2.077077801e+03 2.12 1.836856109e+03 1.836856109e+03 2.14 1.626099101e+03 1.626099101e+03 2.16 1.440984502e+03 1.440984502e+03 2.18 1.278205380e+03 1.278205380e+03 2.20 1.134902660e+03 1.134902660e+03 2.22 1.008613651e+03 1.008613651e+03 2.24 8.972172705e+02 8.972172705e+02 2.26 7.988566403e+02 7.988566403e+02 2.28 7.119181083e+02 7.119181083e+02 2.30 6.349989041e+02 6.349989041e+02 2.32 5.668777359e+02 5.668777359e+02 2.34 5.064909071e+02 5.064909071e+02 2.36 4.529055281e+02 4.529055281e+02 2.38 4.053041800e+02 4.053041800e+02 2.40 3.629897817e+02 3.629897817e+02 2.42 3.253410231e+02 3.253410231e+02 2.44 2.918129882e+02 2.918129882e+02 2.46 2.619285460e+02 2.619285460e+02 2.48 2.352687704e+02 2.352687704e+02 2.50 2.114623255e+02 2.114623255e+02 2.52 1.901886528e+02 1.901886528e+02 2.54 1.711628492e+02 1.711628492e+02 2.56 1.541335491e+02 1.541335491e+02 2.58 1.388771168e+02 1.388771168e+02 2.60 1.251987615e+02 1.251987615e+02 2.62 1.129271940e+02 1.129271940e+02 2.64 1.019096427e+02 1.019096427e+02 2.66 9.201082806e+01 9.201082806e+01 2.68 8.311003149e+01 8.311003149e+01 2.70 7.510174244e+01 7.510174244e+01 2.72 6.788983981e+01 6.788983981e+01 2.74 6.139239200e+01 6.139239200e+01 2.76 5.553492439e+01 5.553492439e+01 2.78 5.025098578e+01 5.025098578e+01 2.80 4.548108966e+01 4.548108966e+01 2.82 4.117259920e+01 4.117259920e+01 2.84 3.727821462e+01 3.727821462e+01 2.86 3.375495695e+01 3.375495695e+01 2.88 3.056675864e+01 3.056675864e+01 2.90 2.768127006e+01 2.768127006e+01 2.92 2.506836795e+01 2.506836795e+01 2.94 2.270107780e+01 2.270107780e+01 2.96 2.055522230e+01 2.055522230e+01 2.98 1.860906287e+01 1.860906287e+01 3.00 1.684195861e+01 1.684195861e+01 3.02 1.523773096e+01 1.523773096e+01 3.04 1.378080965e+01 1.378080965e+01 3.06 1.245699447e+01 1.245699447e+01 3.08 1.125352591e+01 1.125352591e+01 3.10 1.015891551e+01 1.015891551e+01 3.12 9.162815155e+00 9.162815155e+00 3.14 8.255900853e+00 8.255900853e+00 3.16 7.429789937e+00 7.429789937e+00 3.18 6.676865359e+00 6.676865359e+00 3.20 5.990278497e+00 5.990278497e+00 3.22 5.363927357e+00 5.363927357e+00 3.24 4.792256122e+00 4.792256122e+00 3.26 4.269233902e+00 4.269233902e+00 3.28 3.791321084e+00 3.791321084e+00 3.30 3.354685657e+00 3.354685657e+00 3.32 2.955600862e+00 2.955600862e+00 3.34 2.590713447e+00 2.590713447e+00 3.36 2.257042101e+00 2.257042101e+00 3.38 1.951867395e+00 1.951867395e+00 3.40 1.672715227e+00 1.672715227e+00 3.42 1.417354503e+00 1.417354503e+00 3.44 1.183704840e+00 1.183704840e+00 3.46 9.699005084e-01 9.699005084e-01 3.48 7.744072769e-01 7.744072769e-01 3.50 5.957013617e-01 5.957013617e-01 3.52 4.323965235e-01 4.323965235e-01 3.54 2.832259654e-01 2.832259654e-01 3.56 1.470333645e-01 1.470333645e-01 3.58 2.276151305e-02 2.276151305e-02 3.60 -9.055781867e-02 -9.055781867e-02 3.62 -1.938123676e-01 -1.938123676e-01 3.64 -2.878301383e-01 -2.878301383e-01 3.66 -3.733554858e-01 -3.733554858e-01 3.68 -4.511333529e-01 -4.511333529e-01 3.70 -5.217299190e-01 -5.217299190e-01 3.72 -5.860826582e-01 -5.860826582e-01 3.74 -6.443914642e-01 -6.443914642e-01 3.76 -6.970012401e-01 -6.970012401e-01 3.78 -7.443863110e-01 -7.443863110e-01 3.80 -7.869797425e-01 -7.869797425e-01 3.82 -8.251766860e-01 -8.251766860e-01 3.84 -8.593648741e-01 -8.593648741e-01 3.86 -8.898410185e-01 -8.898410185e-01 3.88 -9.170867906e-01 -9.170867906e-01 3.90 -9.412055620e-01 -9.412055620e-01 3.92 -9.623987303e-01 -9.623987303e-01 3.94 -9.808961205e-01 -9.808961205e-01 3.96 -9.969064258e-01 -9.969064258e-01 3.98 -1.010619204e+00 -1.010619204e+00 4.00 -1.022206653e+00 -1.022206653e+00 4.02 -1.031924846e+00 -1.031924846e+00 4.04 -1.039812039e+00 -1.039812039e+00 4.06 -1.045985699e+00 -1.045985699e+00 4.08 -1.050565995e+00 -1.050565995e+00 4.10 -1.053662619e+00 -1.053662619e+00 4.12 -1.055375910e+00 -1.055375910e+00 4.14 -1.055797864e+00 -1.055797864e+00 4.16 -1.055007766e+00 -1.055007766e+00 4.18 -1.053089883e+00 -1.053089883e+00 4.20 -1.050116378e+00 -1.050116378e+00 4.22 -1.046313452e+00 -1.046313452e+00 4.24 -1.041599535e+00 -1.041599535e+00 4.26 -1.035979172e+00 -1.035979172e+00 4.28 -1.029514371e+00 -1.029514371e+00 4.30 -1.022263036e+00 -1.022263036e+00 4.32 -1.014279454e+00 -1.014279454e+00 4.34 -1.005614709e+00 -1.005614709e+00 4.36 -9.963170603e-01 -9.963170603e-01 4.38 -9.864322551e-01 -9.864322551e-01 4.40 -9.760038116e-01 -9.760038116e-01 4.42 -9.650732537e-01 -9.650732537e-01 4.44 -9.536803135e-01 -9.536803135e-01 4.46 -9.418631019e-01 -9.418631019e-01 4.48 -9.296582517e-01 -9.296582517e-01 4.50 -9.171877417e-01 -9.171877417e-01 4.52 -9.044107331e-01 -9.044107331e-01 4.54 -8.913264446e-01 -8.913264446e-01 4.56 -8.779703836e-01 -8.779703836e-01 4.58 -8.643764350e-01 -8.643764350e-01 4.60 -8.505769643e-01 -8.505769643e-01 4.62 -8.366029073e-01 -8.366029073e-01 4.64 -8.224838466e-01 -8.224838466e-01 4.66 -8.082475790e-01 -8.082475790e-01 4.68 -7.939176661e-01 -7.939176661e-01 4.70 -7.795245491e-01 -7.795245491e-01 4.72 -7.650928521e-01 -7.650928521e-01 4.74 -7.506460568e-01 -7.506460568e-01 4.76 -7.362060148e-01 -7.362060148e-01 4.78 -7.217937128e-01 -7.217937128e-01 4.80 -7.074301338e-01 -7.074301338e-01 4.82 -6.931342085e-01 -6.931342085e-01 4.84 -6.789237149e-01 -6.789237149e-01 4.86 -6.648152622e-01 -6.648152622e-01 4.88 -6.508242732e-01 -6.508242732e-01 4.90 -6.369649661e-01 -6.369649661e-01 4.92 -6.232503372e-01 -6.232503372e-01 4.94 -6.096921465e-01 -6.096921465e-01 4.96 -5.963008144e-01 -5.963008144e-01 4.98 -5.830852991e-01 -5.830852991e-01 5.00 -5.700540439e-01 -5.700540439e-01 5.02 -5.572137859e-01 -5.572137859e-01 5.04 -5.445700183e-01 -5.445700183e-01 5.06 -5.321270088e-01 -5.321270088e-01 5.08 -5.198889097e-01 -5.198889097e-01 5.10 -5.078710012e-01 -5.078710012e-01 5.12 -4.960572700e-01 -4.960572700e-01 5.14 -4.844476705e-01 -4.844476705e-01 5.16 -4.730411179e-01 -4.730411179e-01 5.18 -4.618362528e-01 -4.618362528e-01 5.20 -4.508295918e-01 -4.508295918e-01 5.22 -4.400169731e-01 -4.400169731e-01 5.24 -4.293939235e-01 -4.293939235e-01 5.26 -4.189553257e-01 -4.189553257e-01 5.28 -4.086955133e-01 -4.086955133e-01 5.30 -3.986083681e-01 -3.986083681e-01 5.32 -3.886874202e-01 -3.886874202e-01 5.34 -3.789259472e-01 -3.789259472e-01 5.36 -3.693170747e-01 -3.693170747e-01 5.38 -3.598538733e-01 -3.598538733e-01 5.40 -3.505294548e-01 -3.505294548e-01 5.42 -3.413370633e-01 -3.413370633e-01 5.44 -3.322701622e-01 -3.322701622e-01 5.46 -3.233225158e-01 -3.233225158e-01 5.48 -3.144882641e-01 -3.144882641e-01 5.50 -3.057619904e-01 -3.057619904e-01 5.52 -2.971387818e-01 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