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[ÇóÖú] ÈçºÎ½â¾öNiCo2O4ͬһԭ×ÓλÖã¬NiºÍCo¸÷0.5£¬vasp¼ÆËãÎÞ·¨Çø±ð ÒÑÓÐ1È˲ÎÓë

ÈçºÎ½â¾öNiCo2O4ͬһԭ×ÓλÖã¬NiºÍCo¸÷0.5£¬vasp¼ÆËãÎÞ·¨Çø±ðµÄÎÊÌâÄØ

Title               Co2 Ni1 O4

Lattice type        F
Space group name    F d -3 m
Space group number  227
Setting number      2

Lattice parameters

   a        b        c       alpha    beta     gamma
8.11400  8.11400  8.11400  90.0000  90.0000  90.0000

Unit-cell volume = 534.201449 Å^3

Structure parameters

                       x          y          z          Occ.     B    Site      Sym.
   1 Co  Co1         0.12500    0.12500    0.12500    1.000    1.620    8a      -43m
   2 Co  Co2         0.50000    0.50000    0.50000    0.500    1.000   16d      .-3m
   3 Ni  Ni1         0.50000    0.50000    0.50000    0.500    1.000   16d      .-3m
   4 O   O1          0.25700    0.25700    0.25700    1.000    1.990   32e       .3m
====================================================================================

Number of polygons and unique vertices on isosurface = 0 (0)
137 atoms, 218 bonds, 39 polyhedra; CPU time = 7 ms

Atom:  1   Co1  Co   0.87500   0.87500   0.87500  ( 1, 1, 1)+ -x, -y, -z
          (x,y,z):   7.09975   7.09975   7.09975
              Occ. = 1.000           B = 1.62000      8a    -43m
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rlafite

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try Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) method

MUST: https://github.com/mstsuite/MuST
AkaiKKR: https://kkr.issp.u-tokyo.ac.jp/download/
juKKR: https://iffgit.fz-juelich.de/kkr/jukkr
3Â¥2024-05-21 23:25:16
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ľ³æ (ÕýʽдÊÖ)

star watcher

sqs½¨¸ösupercell
2Â¥2024-05-20 14:34:14
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