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Commit 557ba83a authored by Gröne, Tjark Leon Raphael's avatar Gröne, Tjark Leon Raphael
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Update 3 files

- /cif files/SrTiO3.cif
- /cif files/MgAl2O4.cif
- /cif files/CaTiO3.cif
parent 80f25c6a
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data_global
_chemical_name_mineral 'Perovskite'
loop_
_publ_author_name
'Yamanaka T'
'Hirai M'
'Komatsu Y'
_journal_name_full 'American Mineralogist'
_journal_volume 87
_journal_year 2002
_journal_page_first 1183
_journal_page_last 1189
_publ_section_title
;
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
Sample: CaTiO3, x = 0.0
;
_database_code_amcsd 0002890
_chemical_formula_sum 'Ca Ti O3'
_cell_length_a 5.4043
_cell_length_b 5.4224
_cell_length_c 7.6510
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 224.207
_exptl_crystal_density_diffrn 4.028
_symmetry_space_group_name_H-M 'P b n m'
loop_
_space_group_symop_operation_xyz
'x,y,z'
'x,y,1/2-z'
'-x,-y,1/2+z'
'1/2+x,1/2-y,1/2+z'
'1/2-x,1/2+y,1/2-z'
'1/2-x,1/2+y,z'
'1/2+x,1/2-y,-z'
'-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.99160 0.01230 0.25000 0.00785
Ti 0.50000 0.00000 0.00000 0.00570
O1 0.05860 0.46870 0.25000 0.01520
O2 0.71300 0.28800 0.03710 0.01646
data_global
_chemical_name_mineral 'Spinel'
loop_
_publ_author_name
'Peterson R C'
'Lager G A'
'Hitterman R L'
_journal_name_full 'American Mineralogist'
_journal_volume 76
_journal_year 1991
_journal_page_first 1455
_journal_page_last 1458
_publ_section_title
;
A time-of-flight neutron powder diffraction study of MgAl2O4 at temperatures
up to 1273 K
sample W, T = 293 K
;
_database_code_amcsd 0001398
_chemical_formula_sum '(Mg Al2) O4'
_cell_length_a 8.08435
_cell_length_b 8.08435
_cell_length_c 8.08435
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 528.367
_exptl_crystal_density_diffrn 3.577
_symmetry_space_group_name_H-M 'F d 3 m'
loop_
_space_group_symop_operation_xyz
'x,y,z'
'x,1/2+y,1/2+z'
'1/2+x,y,1/2+z'
'1/2+x,1/2+y,z'
'3/4+z,1/2-x,1/4+y'
'3/4+z,-x,3/4+y'
'1/4+z,1/2-x,3/4+y'
'1/4+z,-x,1/4+y'
'3/4-y,1/2+z,1/4-x'
'3/4-y,+z,3/4-x'
'1/4-y,1/2+z,3/4-x'
'1/4-y,+z,1/4-x'
'3/4+x,1/2-y,1/4+z'
'3/4+x,-y,3/4+z'
'1/4+x,1/2-y,3/4+z'
'1/4+x,-y,1/4+z'
'3/4-z,1/2+x,1/4-y'
'3/4-z,+x,3/4-y'
'1/4-z,1/2+x,3/4-y'
'1/4-z,+x,1/4-y'
'3/4+y,1/2-z,1/4+x'
'3/4+y,-z,3/4+x'
'1/4+y,1/2-z,3/4+x'
'1/4+y,-z,1/4+x'
'3/4-x,1/2+y,1/4-z'
'3/4-x,+y,3/4-z'
'1/4-x,1/2+y,3/4-z'
'1/4-x,+y,1/4-z'
'1/2+x,3/4-z,1/4-y'
'1/2+x,1/4-z,3/4-y'
'+x,3/4-z,3/4-y'
'+x,1/4-z,1/4-y'
'1/2-z,3/4+y,1/4+x'
'1/2-z,1/4+y,3/4+x'
'-z,3/4+y,3/4+x'
'-z,1/4+y,1/4+x'
'1/2+y,3/4-x,1/4-z'
'1/2+y,1/4-x,3/4-z'
'+y,3/4-x,3/4-z'
'+y,1/4-x,1/4-z'
'1/2-x,3/4+z,1/4+y'
'1/2-x,1/4+z,3/4+y'
'-x,3/4+z,3/4+y'
'-x,1/4+z,1/4+y'
'1/2+z,3/4-y,1/4-x'
'1/2+z,1/4-y,3/4-x'
'+z,3/4-y,3/4-x'
'+z,1/4-y,1/4-x'
'1/2-y,3/4+x,1/4+z'
'1/2-y,1/4+x,3/4+z'
'-y,3/4+x,3/4+z'
'-y,1/4+x,1/4+z'
'x,1/2+z,1/2+y'
'x,+z,+y'
'1/2+x,1/2+z,+y'
'1/2+x,+z,1/2+y'
'-z,1/2-y,1/2-x'
'-z,-y,-x'
'1/2-z,1/2-y,-x'
'1/2-z,-y,1/2-x'
'y,1/2+x,1/2+z'
'y,+x,+z'
'1/2+y,1/2+x,+z'
'1/2+y,+x,1/2+z'
'-x,1/2-z,1/2-y'
'-x,-z,-y'
'1/2-x,1/2-z,-y'
'1/2-x,-z,1/2-y'
'z,1/2+y,1/2+x'
'z,+y,+x'
'1/2+z,1/2+y,+x'
'1/2+z,+y,1/2+x'
'-y,1/2-x,1/2-z'
'-y,-x,-z'
'1/2-y,1/2-x,-z'
'1/2-y,-x,1/2-z'
'3/4+z,1/4+x,1/2-y'
'3/4+z,3/4+x,-y'
'1/4+z,1/4+x,-y'
'1/4+z,3/4+x,1/2-y'
'3/4-y,1/4-z,1/2+x'
'3/4-y,3/4-z,+x'
'1/4-y,1/4-z,+x'
'1/4-y,3/4-z,1/2+x'
'3/4+x,1/4+y,1/2-z'
'3/4+x,3/4+y,-z'
'1/4+x,1/4+y,-z'
'1/4+x,3/4+y,1/2-z'
'3/4-z,1/4-x,1/2+y'
'3/4-z,3/4-x,+y'
'1/4-z,1/4-x,+y'
'1/4-z,3/4-x,1/2+y'
'3/4+y,1/4+z,1/2-x'
'3/4+y,3/4+z,-x'
'1/4+y,1/4+z,-x'
'1/4+y,3/4+z,1/2-x'
'3/4-x,1/4-y,1/2+z'
'3/4-x,3/4-y,+z'
'1/4-x,1/4-y,+z'
'1/4-x,3/4-y,1/2+z'
'-z,3/4+x,3/4+y'
'-z,1/4+x,1/4+y'
'1/2-z,3/4+x,1/4+y'
'1/2-z,1/4+x,3/4+y'
'y,3/4-z,3/4-x'
'y,1/4-z,1/4-x'
'1/2+y,3/4-z,1/4-x'
'1/2+y,1/4-z,3/4-x'
'-x,3/4+y,3/4+z'
'-x,1/4+y,1/4+z'
'1/2-x,3/4+y,1/4+z'
'1/2-x,1/4+y,3/4+z'
'z,3/4-x,3/4-y'
'z,1/4-x,1/4-y'
'1/2+z,3/4-x,1/4-y'
'1/2+z,1/4-x,3/4-y'
'-y,3/4+z,3/4+x'
'-y,1/4+z,1/4+x'
'1/2-y,3/4+z,1/4+x'
'1/2-y,1/4+z,3/4+x'
'x,3/4-y,3/4-z'
'x,1/4-y,1/4-z'
'1/2+x,3/4-y,1/4-z'
'1/2+x,1/4-y,3/4-z'
'1/4-x,1/2+z,3/4-y'
'1/4-x,+z,1/4-y'
'3/4-x,1/2+z,1/4-y'
'3/4-x,+z,3/4-y'
'1/4+z,1/2-y,3/4+x'
'1/4+z,-y,1/4+x'
'3/4+z,1/2-y,1/4+x'
'3/4+z,-y,3/4+x'
'1/4-y,1/2+x,3/4-z'
'1/4-y,+x,1/4-z'
'3/4-y,1/2+x,1/4-z'
'3/4-y,+x,3/4-z'
'1/4+x,1/2-z,3/4+y'
'1/4+x,-z,1/4+y'
'3/4+x,1/2-z,1/4+y'
'3/4+x,-z,3/4+y'
'1/4-z,1/2+y,3/4-x'
'1/4-z,+y,1/4-x'
'3/4-z,1/2+y,1/4-x'
'3/4-z,+y,3/4-x'
'1/4+y,1/2-x,3/4+z'
'1/4+y,-x,1/4+z'
'3/4+y,1/2-x,1/4+z'
'3/4+y,-x,3/4+z'
'3/4-x,3/4-z,y'
'3/4-x,1/4-z,1/2+y'
'1/4-x,3/4-z,1/2+y'
'1/4-x,1/4-z,y'
'3/4+z,3/4+y,-x'
'3/4+z,1/4+y,1/2-x'
'1/4+z,3/4+y,1/2-x'
'1/4+z,1/4+y,-x'
'3/4-y,3/4-x,z'
'3/4-y,1/4-x,1/2+z'
'1/4-y,3/4-x,1/2+z'
'1/4-y,1/4-x,z'
'3/4+x,3/4+z,-y'
'3/4+x,1/4+z,1/2-y'
'1/4+x,3/4+z,1/2-y'
'1/4+x,1/4+z,-y'
'3/4-z,3/4-y,x'
'3/4-z,1/4-y,1/2+x'
'1/4-z,3/4-y,1/2+x'
'1/4-z,1/4-y,x'
'3/4+y,3/4+x,-z'
'3/4+y,1/4+x,1/2-z'
'1/4+y,3/4+x,1/2-z'
'1/4+y,1/4+x,-z'
'-z,-x,-y'
'-z,1/2-x,1/2-y'
'1/2-z,-x,1/2-y'
'1/2-z,1/2-x,-y'
'y,z,x'
'y,1/2+z,1/2+x'
'1/2+y,z,1/2+x'
'1/2+y,1/2+z,x'
'-x,-y,-z'
'-x,1/2-y,1/2-z'
'1/2-x,-y,1/2-z'
'1/2-x,1/2-y,-z'
'z,x,y'
'z,1/2+x,1/2+y'
'1/2+z,x,1/2+y'
'1/2+z,1/2+x,y'
'-y,-z,-x'
'-y,1/2-z,1/2-x'
'1/2-y,-z,1/2-x'
'1/2-y,1/2-z,-x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mg 0.12500 0.12500 0.12500 1.00000 0.00304
Al 0.50000 0.50000 0.50000 1.00000 0.00887
O 0.26148 0.26148 0.26148 1.00000 0.00671
# generated using pymatgen
data_SrTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91270131
_cell_length_b 3.91270131
_cell_length_c 3.91270131
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTiO3
_chemical_formula_sum 'Sr1 Ti1 O3'
_cell_volume 59.90045031
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.0
Ti4+ 4.0
O2- -2.0
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr2+ Sr0 1 0.00000000 0.00000000 0.00000000 1
Ti4+ Ti1 1 0.50000000 0.50000000 0.50000000 1
O2- O2 1 0.50000000 0.00000000 0.50000000 1
O2- O3 1 0.50000000 0.50000000 0.00000000 1
O2- O4 1 0.00000000 0.50000000 0.50000000 1
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