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jiks048

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Sep 20th, 2019
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  1. Reciprocal space and Brillouin-zone information
  2. Reciprocal cell vectors (1/Å)
  3. b x y z
  4. b1 -0.0000000000 -0.7557497351 0.0000000000
  5. b2 -0.0000000000 -0.0000000000 0.3141592654
  6. b3 -0.6544984695 -0.3778748675 0.0000000000
  7. Suggested path
  8. Γ—X|Y—Γ—Z|R2—Γ—T2|U2—Γ—V2|Γ—X'|Y'—Γ—Z'|R2'—Γ—T2'|U2'—Γ—V2'
  9.  
  10. Note on time reversal: The second half of the path is required only if the system does not have time-reversal symmetry
  11.  
  12. High-symmetry points (scaled units)
  13. Label k1 k2 k3
  14. Γ 0.0000000000 0.0000000000 0.0000000000
  15. R2 -0.5000000000 -0.5000000000 0.5000000000
  16. R2' 0.5000000000 0.5000000000 -0.5000000000
  17. T2 0.0000000000 -0.5000000000 0.5000000000
  18. T2' -0.0000000000 0.5000000000 -0.5000000000
  19. U2 -0.5000000000 0.0000000000 0.5000000000
  20. U2' 0.5000000000 -0.0000000000 -0.5000000000
  21. V2 0.5000000000 -0.5000000000 0.0000000000
  22. V2' -0.5000000000 0.5000000000 -0.0000000000
  23. X 0.5000000000 0.0000000000 0.0000000000
  24. X' -0.5000000000 -0.0000000000 -0.0000000000
  25. Y 0.0000000000 0.5000000000 0.0000000000
  26. Y' -0.0000000000 -0.5000000000 -0.0000000000
  27. Y2 0.0000000000 -0.5000000000 0.0000000000
  28. Y2' -0.0000000000 0.5000000000 -0.0000000000
  29. Z 0.0000000000 0.0000000000 0.5000000000
  30. Z' -0.0000000000 -0.0000000000 -0.5000000000
  31. High-symmetry points (1/Å)
  32. Label kx ky kz
  33. Γ -0.0000000000 -0.0000000000 0.0000000000
  34. R2 -0.3272492347 0.1889374338 -0.1570796327
  35. R2' 0.3272492347 -0.1889374338 0.1570796327
  36. T2 -0.3272492347 -0.1889374338 -0.1570796327
  37. T2' 0.3272492347 0.1889374338 0.1570796327
  38. U2 -0.3272492347 0.1889374338 0.0000000000
  39. U2' 0.3272492347 -0.1889374338 0.0000000000
  40. V2 0.0000000000 -0.3778748675 -0.1570796327
  41. V2' 0.0000000000 0.3778748675 0.1570796327
  42. X -0.0000000000 -0.3778748675 0.0000000000
  43. X' 0.0000000000 0.3778748675 -0.0000000000
  44. Y -0.0000000000 -0.0000000000 0.1570796327
  45. Y' 0.0000000000 0.0000000000 -0.1570796327
  46. Y2 0.0000000000 0.0000000000 -0.1570796327
  47. Y2' 0.0000000000 0.0000000000 0.1570796327
  48. Z -0.3272492347 -0.1889374338 0.0000000000
  49. Z' 0.3272492347 0.1889374338 -0.0000000000
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