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用MS导入一个CIF文件,原子的价态变成默认的价态了,而不是CIF文件里设定的了。有什么办法解决么。VESTA也是一样的问题。也就是CIF中的
_atom_type_symbol
_atom_type_oxidation_number
Co3+ 3
P3- -3
没有读取。
CIF文件如下,
data_624584-ICSD
#?2010 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States. All rights reserved.
_database_code_ICSD 624584
_audit_creation_date 2010/02/01
_chemical_name_systematic 'Cobalt(III) Phosphide'
_chemical_formula_structural 'Co P'
_chemical_formula_sum 'Co1 P1'
_publ_section_title
;
On the structural and magnetic properties of Cr(1-t) Fe(t) P, Mn(1-t)
Co(t) P and Fe(1-t) Co(t )P
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Chemica Scandinavica, Series A: (28,1974-)'
1978 32 731 735 ACAPCT
2 'Acta Chemica Scandinavica (1-27,1973-42,1988)' 1973 27 3195 3206 ACSAA4
_publ_author_name
;
Selte, K.;Birkeland, L.;Kjekshus, A.
;
_cell_length_a 5.08
_cell_length_b 3.28
_cell_length_c 5.59
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 93.14
_cell_formula_units_Z 4
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+.5, y, -z+.5'
2 'x, -y+.5, z'
3 '-x+.5, y+.5, z+.5'
4 '-x, -y, -z'
5 '-x+.5, -y, z+.5'
6 '-x, y+.5, -z'
7 'x+.5, -y+.5, -z+.5'
8 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co3+ 3
P3- -3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
Co1 Co3+ 4 c 0.001 0.25 0.198 1. 0
P1 P3- 4 c 0.191 0.25 0.582 1. 0
#End of data_624584-ICSD
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