Mercurial > repos > muon-spectroscopy-computational-project > larch_feff

comparison test-data/1667441.cif @ 1:8ee2cc3374fe draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
author muon-spectroscopy-computational-project
date Mon, 04 Mar 2024 11:43:32 +0000
parents
children
comparison
equal deleted inserted replaced
0:edf7f8ccf4af 1:8ee2cc3374fe
1 #######################################################################
2 #
3 # This file contains crystal structure data downloaded from the
4 # Cambridge Structural Database (CSD) hosted by the Cambridge
5 # Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe.
6 #
7 # Please note that these data are only for research purposes or private use.
8 # For detailed information please see under Terms & Conditions.
9 # Full information about CCDC and FIZ Karlsruhe data access policies and
10 # citation guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
11 #
12 # Audit and citation data items may have been added by FIZ Karlsruhe.
13 # Please retain this information to preserve the provenance of
14 # this file and to allow appropriate attribution of the data.
15 #
16 #######################################################################
17
18 data_150259-ICSD
19 _database_code_depnum_ccdc_archive 'CCDC 1667441'
20 loop_
21 _citation_id
22 _citation_doi
23 _citation_year
24 1 10.1006/jssc.2001.9440 2002
25 _audit_update_record
26 ;
27 2018-02-27 deposited with the CCDC. 2024-02-15 downloaded from the CCDC.
28 ;
29 _database_code_ICSD 150259
30 _chemical_name_systematic 'Lanthanum Manganate'
31 _chemical_formula_sum 'La1 Mn1 O3'
32 _cell_length_a 5.486
33 _cell_length_b 7.761
34 _cell_length_c 5.487
35 _cell_angle_alpha 90
36 _cell_angle_beta 90
37 _cell_angle_gamma 90.01
38 _cell_volume 233.62
39 _cell_formula_units_Z 4
40 _symmetry_space_group_name_H-M 'I 1 1 2/b'
41 _symmetry_Int_Tables_number 15
42 _symmetry_cell_setting monoclinic
43 _refine_ls_R_factor_all 0.03
44 loop_
45 _symmetry_equiv_pos_site_id
46 _symmetry_equiv_pos_as_xyz
47 1 '-x, -y+1/2, z'
48 2 'x, y+1/2, -z'
49 3 '-x, -y, -z'
50 4 'x, y, z'
51 5 '-x+1/2, -y, z+1/2'
52 6 'x+1/2, y, -z+1/2'
53 7 '-x+1/2, -y+1/2, -z+1/2'
54 8 'x+1/2, y+1/2, z+1/2'
55 loop_
56 _atom_site_label
57 _atom_site_type_symbol
58 _atom_site_fract_x
59 _atom_site_fract_y
60 _atom_site_fract_z
61 La1 La3+ 0 0.25 0.5052
62 Mn1 Mn3+ 0 0 0
63 O1 O2- 0 0.25 0.0015
64 O2 O2- 0.2682 0.0015 0.2427
65
66 #End of data_150259-ICSD
67
68