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[haiou haiou <haiouwyj@gmail.com>]

hi, everyone
    I got a .cif file of ZrO2 as following. The atomic coordinates are at the end of the file. As for ZrO2 there are three atoms, but only two atomic coordinates are given in this .cif file. Can anybody tell me why? What is the  coordinates of the third atom?

#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://cod.ibt.lt/cod/cif/2/2101234.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101234
loop_
_publ_author_name
'Yashima, M.'
'Sasaki, S.'
'Kakihana, M.'
'Yamaguchi, Y.'
'Arashi, H.'
'Yoshimura, M.'
_publ_section_title
;
 Oxygen-induced structural change of the tetragonal phase around the
 tetragonal--cubic phase boundary in ZrO~2~--YO~1.5~ solid solutions
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              663
_journal_page_last               672
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'O2 Zr1'
_chemical_formula_sum            'O2 Zr'
_[local]_cod_chemical_formula_sum_orig 'O2 Zr1'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  Fm3m
_symmetry_space_group_name_H-M   '-F 4 2 3'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.14335
_cell_length_b                   5.14335
_cell_length_c                   5.14335
_cell_volume                     51.83
_[local]_cod_data_source_file    oh0040.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zr .0 .0 .0
O .25 .25 .25

2009/11/28 Josef Zwanziger <jzwanzig@gmail.com>

For example, you can get cif files from the ICSD database. But any publication of a crystal structure has the same data. The atomic coordinates are the xred.

Sent from my iPod

On 2009-11-28, at 7:33, Sanjeev Kumar Gupta <skgupta.physics@gmail.com> wrote:

Thank You very much sir for kind help.
Please clear me some of points.

1. What is .cif file? How to I get?
2. These input, Where i have to give to obtain xred?

Kind Regards
Sanjeev Gupta

2009/11/28 Josef Zwanziger <jzwanzig@gmail.com>

Well, xred is crystallographic data. From a .cif file, the space group number, Z, and the atom positions of the asymmetric unit (input as xred) will be enough for abinit to fill in the rest.

Sent from my iPod

On 2009-11-28, at 5:49, Sanjeev Kumar Gupta <skgupta.physics@gmail.com> wrote:

Dear Sir,

Can you tell me how I can obtain xred for any system? Is any scripts which can convert crystallographic data into abinit xred?

Thanks
Sanjeev GUPTA

--
S. K. Gupta
PhD Student,
Dept. of Physics, Bhavnagar University.
Bhavnagar, 364 022., Gujarat, India.

--
S. K. Gupta
PhD Student,
Dept. of Physics, Bhavnagar University.
Bhavnagar, 364 022., Gujarat, India.