source: Tutorials/Simulation/data/CuO.cif

Last change on this file was 4946, checked in by vondreele, 6 months ago

delete 2dtexture - will be rebuilt

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1data_2p10h
2
3# phase info for CuO follows
4_pd_phase_name  CuO
5_cell_length_a  4.67951
6_cell_length_b  3.420647
7_cell_length_c  5.125283
8_cell_angle_alpha  90
9_cell_angle_beta   99.8314
10_cell_angle_gamma  90
11_cell_volume  80.835
12_symmetry_cell_setting  monoclinic
13_symmetry_space_group_name_H-M  "C 1 2/c 1"
14loop_
15    _space_group_symop_id
16    _space_group_symop_operation_xyz
17     1  x,y,z
18     2  -x,y,1/2-z
19     3  -x,-y,-z
20     4  x,-y,1/2+z
21     5  1/2+x,1/2+y,z
22     6  1/2-x,1/2+y,1/2-z
23     7  1/2-x,1/2-y,-z
24     8  1/2+x,1/2-y,1/2+z
25
26# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
27loop_
28   _atom_site_label
29   _atom_site_type_symbol
30   _atom_site_fract_x
31   _atom_site_fract_y
32   _atom_site_fract_z
33   _atom_site_occupancy
34   _atom_site_adp_type
35   _atom_site_U_iso_or_equiv
36   _atom_site_symmetry_multiplicity
37Cu1    Cu2+ 0.25000     0.25000     0.00000     1.000      Uiso 0.001      4   
38O1     O2-  0.00000     0.41840     0.25000     1.000      Uiso 0.001      4   
39
40loop_  _atom_type_symbol _atom_type_number_in_cell
41  Cu   4
42  O    4
43
44# Note that Z affects _cell_formula_sum and _weight
45_cell_formula_units_Z  4
46_chemical_formula_sum  "Cu O"
47_chemical_formula_weight  79.55
48#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
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