source: Tutorials/Magnetic-I/data/LaMnO3.cif @ 3626

Last change on this file since 3626 was 3611, checked in by vondreele, 4 years ago

new tutorial - Magnetic-I & some fixes to Simple Magnetic

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2######################################################################
3data_LaMnO3
4
5# phase info for La Mn O3 follows
6_pd_phase_name  "La Mn O3"
7_cell_length_a  5.7327
8_cell_length_b  7.67381
9_cell_length_c  5.53544
10_cell_angle_alpha  90
11_cell_angle_beta   90
12_cell_angle_gamma  90
13_cell_volume  243.513
14_symmetry_cell_setting  orthorhombic
15_symmetry_space_group_name_H-M  "P n m a"
16loop_
17    _space_group_symop_id
18    _space_group_symop_operation_xyz
19     1  x,y,z
20     2  -x,1/2+y,-z
21     3  -x,-y,-z
22     4  x,1/2-y,z
23     5  1/2+x,1/2-y,1/2-z
24     6  1/2-x,-y,1/2+z
25     7  1/2-x,1/2+y,1/2+z
26     8  1/2+x,y,1/2-z
27     9  -x,-y,-z
28    10  x,1/2-y,z
29    11  x,y,z
30    12  -x,1/2+y,-z
31    13  1/2-x,1/2+y,1/2+z
32    14  1/2+x,y,1/2-z
33    15  1/2+x,1/2-y,1/2-z
34    16  1/2-x,-y,1/2+z
35
36# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
37loop_
38   _atom_site_label
39   _atom_site_type_symbol
40   _atom_site_fract_x
41   _atom_site_fract_y
42   _atom_site_fract_z
43   _atom_site_occupancy
44   _atom_site_adp_type
45   _atom_site_U_iso_or_equiv
46   _atom_site_symmetry_multiplicity
47La1    La   0.04820(17) 0.25000     -0.00784(21) 1.000      Uiso 0.00216(22) 4   
48Mn2    Mn   0.00000     0.00000     0.50000     1.000      Uiso 0.0023(4)  4   
49O3     O    0.48775(25) 0.25000     0.07436(24) 1.000      Uiso 0.00334(31) 4   
50O4     O    0.30530(18) 0.03865(13) 0.72484(18) 1.000      Uiso 0.00376(22) 8   
51
52loop_  _atom_type_symbol _atom_type_number_in_cell
53  La   4
54  Mn   4
55  O    12
56
57# Note that Z affects _cell_formula_sum and _weight
58_cell_formula_units_Z  4
59_chemical_formula_sum  "La Mn O3"
60_chemical_formula_weight  241.84
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