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Merged
merged 6 commits into from
Aug 4, 2025
Merged

doc: add bulk Ni tutorial to docs #27

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1d67173
doc: add Ni.cif and Ni.gr
cadenmyers13 Jul 30, 2025
0689c55
doc: add new figs
cadenmyers13 Jul 30, 2025
062a1f2
doc: add first tutorial to doc
cadenmyers13 Jul 30, 2025
115240e
doc: param tables
cadenmyers13 Jul 30, 2025
19a9b0a
chore: news
cadenmyers13 Jul 30, 2025
169dfc5
docs: fix qmin qmax description
cadenmyers13 Jul 31, 2025
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216 changes: 216 additions & 0 deletions doc/source/data/Ni.cif
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Original file line number Diff line number Diff line change
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data_New_Crystal
_audit_creation_method 'generated by CrystalMaker 9.0.3'
_cell_length_a 3.5200(0)
_cell_length_b 3.5200(0)
_cell_length_c 3.5200(0)
_cell_angle_alpha 90.0000(0)
_cell_angle_beta 90.0000(0)
_cell_angle_gamma 90.0000(0)

_symmetry_space_group_name_H-M 'F m3m'
_symmetry_Int_Tables_number 225
_symmetry_cell_setting cubic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'+x,1/2+y,1/2+z'
'1/2+x,1/2+y,+z'
'1/2+x,+y,1/2+z'
'+z,+x,+y'
'+z,1/2+x,1/2+y'
'1/2+z,1/2+x,+y'
'1/2+z,+x,1/2+y'
'+y,+z,+x'
'+y,1/2+z,1/2+x'
'1/2+y,1/2+z,+x'
'1/2+y,+z,1/2+x'
'+x,+y,-z'
'+x,1/2+y,1/2-z'
'1/2+x,1/2+y,-z'
'1/2+x,+y,1/2-z'
'+z,+x,-y'
'+z,1/2+x,1/2-y'
'1/2+z,1/2+x,-y'
'1/2+z,+x,1/2-y'
'+y,+z,-x'
'+y,1/2+z,1/2-x'
'1/2+y,1/2+z,-x'
'1/2+y,+z,1/2-x'
'-x,+y,+z'
'-x,1/2+y,1/2+z'
'1/2-x,1/2+y,+z'
'1/2-x,+y,1/2+z'
'-z,+x,+y'
'-z,1/2+x,1/2+y'
'1/2-z,1/2+x,+y'
'1/2-z,+x,1/2+y'
'-y,+z,+x'
'-y,1/2+z,1/2+x'
'1/2-y,1/2+z,+x'
'1/2-y,+z,1/2+x'
'-x,+y,-z'
'-x,1/2+y,1/2-z'
'1/2-x,1/2+y,-z'
'1/2-x,+y,1/2-z'
'-z,+x,-y'
'-z,1/2+x,1/2-y'
'1/2-z,1/2+x,-y'
'1/2-z,+x,1/2-y'
'-y,+z,-x'
'-y,1/2+z,1/2-x'
'1/2-y,1/2+z,-x'
'1/2-y,+z,1/2-x'
'+y,+x,+z'
'+y,1/2+x,1/2+z'
'1/2+y,1/2+x,+z'
'1/2+y,+x,1/2+z'
'+x,+z,+y'
'+x,1/2+z,1/2+y'
'1/2+x,1/2+z,+y'
'1/2+x,+z,1/2+y'
'+z,+y,+x'
'+z,1/2+y,1/2+x'
'1/2+z,1/2+y,+x'
'1/2+z,+y,1/2+x'
'+y,+x,-z'
'+y,1/2+x,1/2-z'
'1/2+y,1/2+x,-z'
'1/2+y,+x,1/2-z'
'+x,+z,-y'
'+x,1/2+z,1/2-y'
'1/2+x,1/2+z,-y'
'1/2+x,+z,1/2-y'
'+z,+y,-x'
'+z,1/2+y,1/2-x'
'1/2+z,1/2+y,-x'
'1/2+z,+y,1/2-x'
'+y,-x,+z'
'+y,1/2-x,1/2+z'
'1/2+y,1/2-x,+z'
'1/2+y,-x,1/2+z'
'+x,-z,+y'
'+x,1/2-z,1/2+y'
'1/2+x,1/2-z,+y'
'1/2+x,-z,1/2+y'
'+z,-y,+x'
'+z,1/2-y,1/2+x'
'1/2+z,1/2-y,+x'
'1/2+z,-y,1/2+x'
'+y,-x,-z'
'+y,1/2-x,1/2-z'
'1/2+y,1/2-x,-z'
'1/2+y,-x,1/2-z'
'+x,-z,-y'
'+x,1/2-z,1/2-y'
'1/2+x,1/2-z,-y'
'1/2+x,-z,1/2-y'
'+z,-y,-x'
'+z,1/2-y,1/2-x'
'1/2+z,1/2-y,-x'
'1/2+z,-y,1/2-x'
'-x,-y,-z'
'-x,1/2-y,1/2-z'
'1/2-x,1/2-y,-z'
'1/2-x,-y,1/2-z'
'-z,-x,-y'
'-z,1/2-x,1/2-y'
'1/2-z,1/2-x,-y'
'1/2-z,-x,1/2-y'
'-y,-z,-x'
'-y,1/2-z,1/2-x'
'1/2-y,1/2-z,-x'
'1/2-y,-z,1/2-x'
'-x,-y,+z'
'-x,1/2-y,1/2+z'
'1/2-x,1/2-y,+z'
'1/2-x,-y,1/2+z'
'-z,-x,+y'
'-z,1/2-x,1/2+y'
'1/2-z,1/2-x,+y'
'1/2-z,-x,1/2+y'
'-y,-z,+x'
'-y,1/2-z,1/2+x'
'1/2-y,1/2-z,+x'
'1/2-y,-z,1/2+x'
'+x,-y,-z'
'+x,1/2-y,1/2-z'
'1/2+x,1/2-y,-z'
'1/2+x,-y,1/2-z'
'+z,-x,-y'
'+z,1/2-x,1/2-y'
'1/2+z,1/2-x,-y'
'1/2+z,-x,1/2-y'
'+y,-z,-x'
'+y,1/2-z,1/2-x'
'1/2+y,1/2-z,-x'
'1/2+y,-z,1/2-x'
'+x,-y,+z'
'+x,1/2-y,1/2+z'
'1/2+x,1/2-y,+z'
'1/2+x,-y,1/2+z'
'+z,-x,+y'
'+z,1/2-x,1/2+y'
'1/2+z,1/2-x,+y'
'1/2+z,-x,1/2+y'
'+y,-z,+x'
'+y,1/2-z,1/2+x'
'1/2+y,1/2-z,+x'
'1/2+y,-z,1/2+x'
'-y,-x,-z'
'-y,1/2-x,1/2-z'
'1/2-y,1/2-x,-z'
'1/2-y,-x,1/2-z'
'-x,-z,-y'
'-x,1/2-z,1/2-y'
'1/2-x,1/2-z,-y'
'1/2-x,-z,1/2-y'
'-z,-y,-x'
'-z,1/2-y,1/2-x'
'1/2-z,1/2-y,-x'
'1/2-z,-y,1/2-x'
'-y,-x,+z'
'-y,1/2-x,1/2+z'
'1/2-y,1/2-x,+z'
'1/2-y,-x,1/2+z'
'-x,-z,+y'
'-x,1/2-z,1/2+y'
'1/2-x,1/2-z,+y'
'1/2-x,-z,1/2+y'
'-z,-y,+x'
'-z,1/2-y,1/2+x'
'1/2-z,1/2-y,+x'
'1/2-z,-y,1/2+x'
'-y,+x,-z'
'-y,1/2+x,1/2-z'
'1/2-y,1/2+x,-z'
'1/2-y,+x,1/2-z'
'-x,+z,-y'
'-x,1/2+z,1/2-y'
'1/2-x,1/2+z,-y'
'1/2-x,+z,1/2-y'
'-z,+y,-x'
'-z,1/2+y,1/2-x'
'1/2-z,1/2+y,-x'
'1/2-z,+y,1/2-x'
'-y,+x,+z'
'-y,1/2+x,1/2+z'
'1/2-y,1/2+x,+z'
'1/2-y,+x,1/2+z'
'-x,+z,+y'
'-x,1/2+z,1/2+y'
'1/2-x,1/2+z,+y'
'1/2-x,+z,1/2+y'
'-z,+y,+x'
'-z,1/2+y,1/2+x'
'1/2-z,1/2+y,+x'
'1/2-z,+y,1/2+x'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ni1 Ni 0.0000 0.0000 0.0000 0.1 1.0
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