cif-core.csv 1.1 KB

123456789101112131415161718192021222324252627282930313233343536373839404142434445464748495051525354555657585960
  1. audit.block_doi
  2. database_code.depnum_ccdc_archive
  3. chemical.name_systematic
  4. chemical.name_common
  5. chemical.melting_point
  6. chemical_formula.moiety
  7. chemical_formula.sum
  8. chemical_formula.weight
  9. atom_type.symbol
  10. atom_type.description
  11. atom_type_scat.dispersion_real
  12. atom_type_scat.dispersion_imag
  13. atom_type_scat.source
  14. space_group.crystal_system
  15. space_group.name_H-M_full
  16. space_group_symop.operation_xyz
  17. cell.length_a
  18. cell.length_b
  19. cell.length_c
  20. cell.angle_alpha
  21. cell.angle_beta
  22. cell.angle_gamma
  23. cell.volume
  24. cell.formula_units_Z
  25. atom_site.label
  26. atom_site.type_symbol
  27. atom_site.fract_x
  28. atom_site.fract_y
  29. atom_site.fract_z
  30. atom_site.U_iso_or_equiv
  31. atom_site.adp_type
  32. atom_site.occupancy
  33. atom_site.calc_flag
  34. atom_site.refinement_flags
  35. atom_site.disorder_assembly
  36. atom_site.disorder_group
  37. atom_site.site_symmetry_multiplicity
  38. atom_site_aniso.label
  39. atom_site_aniso.U_11
  40. atom_site_aniso.U_22
  41. atom_site_aniso.U_33
  42. atom_site_aniso.U_23
  43. atom_site_aniso.U_13
  44. atom_site_aniso.U_12
  45. geom_bond.atom_site_label_1
  46. geom_bond.atom_site_label_2
  47. geom_bond.distance
  48. geom_bond.site_symmetry_2
  49. geom_bond.publ_flag