VESTA把cif格式导出为vasp格式时出现的问题
cif格式文件
data_CSD_CIF_TECDOU
_audit_creation_date 1997-02-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TECDOU
_chemical_formula_sum 'C8 H24 Ge1 I4 N2'
_chemical_formula_moiety
;
(C4 H12 N1 1+)2n,n(Ge1 I4 2-)
;
_journal_coden_Cambridge 1096
_journal_volume 8
_journal_year 1996
_journal_page_first 791
_journal_name_full 'Chem.Mater. '
loop_
_publ_author_name
"D.B.Mitzi"
_chemical_name_systematic
;
catena-(bis(n-Butylammonium) bis(\m~2~-iodo)-di-iodo-germanium)
;
_cell_volume 2021.067
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 2.394
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.051
_refine_ls_wR_factor_gt 0.051
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c m n'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 1/2+x,-y,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 -1/2+x,-1/2+y,-1/2-z
7 -1/2-x,y,-1/2+z
8 x,-1/2-y,z
_cell_length_a 8.7220(5)
_cell_length_b 8.2716(4)
_cell_length_c 28.014(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Ge 1.17
I 1.84
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ge1 Ge 0.5095(2) 0.25000 0.2478(1)
I1 I 0.4458(2) 0.25000 0.1420(1)
I2 I 0.7332(1) 0.4969(1) 0.23800(4)
I3 I 0.5462(2) 0.25000 0.35638(6)
N1 N 0.448(3) 0.75000 0.164(1)
N2 N 0.043(4) 0.25000 0.165(1)
C1 C 0.562(8) 0.75000 0.123(3)
C2 C 0.514(8) 0.75000 0.082(3)
C3 C 0.64(1) 0.75000 0.045(3)
C4 C 0.596(8) 0.75000 0.007(3)
C5 C -0.075(6) 0.25000 0.126(2)
C6 C -0.018(6) 0.25000 0.082(2)
C7 C -0.143(9) 0.25000 0.047(3)
C8 C -0.096(8) 0.25000 0.006(3)
Ge1B* Ge 1.0095(2) 0.75000 0.2522(1)
I2G* I 0.7332(1) 0.0031(1) 0.23800(4)
I2B* I 0.2332(1) 0.5031(1) 0.26200(4)
Ge1B** Ge 0.0095(2) 0.75000 0.2522(1)
I2E* I 0.2332(1) -0.0031(1) 0.26200(4)
#END
转化后的vasp文件:C8 H24 Ge1 I4 N2
1.0
8.7220001221 0.0000000000 0.0000000000
0.0000000000 8.2715997696 0.0000000000
0.0000000000 0.0000000000 28.0139999390
Ge I N C
12 40 8 32
Cartesian
4.443859295 2.067899942 6.941868976
4.278140827 6.203699827 21.072130962
0.082859234 6.203699827 7.065130993
8.639140888 2.067899942 20.948868946
0.082859234 6.203699827 7.065130993
8.639140888 2.067899942 20.948868946
4.443859295 2.067899942 6.941868976
4.278140827 6.203699827 21.072130962
0.082858998 6.203699827 7.065130993
8.639140888 2.067899942 20.948868946
4.443859295 2.067899942 6.941868976
4.278141087 6.203699827 21.072130962
3.888267710 2.067899942 3.977988122
4.833732412 6.203699827 24.036011400
8.249267771 6.203699827 10.029011430
0.472732351 2.067899942 17.984988508
6.394970608 4.110157861 6.667332139
2.327029514 4.161442155 21.346666965
2.033970547 4.161442155 7.339667830
6.688029575 4.110157861 20.674332943
2.327029514 8.245957500 21.346666965
6.394970608 0.025642024 6.667332139
6.688029575 0.025642024 20.674332943
2.033970547 8.245957500 7.339667830
4.763956270 2.067899942 9.983628901
3.958043853 6.203699827 18.030371038
0.402956209 6.203699827 4.023371069
8.319043914 2.067899942 23.990628870
6.394970608 0.025641960 6.667332139
2.327029514 8.245957993 21.346666965
2.033970547 8.245957993 7.339667830
6.688029575 0.025641960 20.674332943
2.327029514 4.161441662 21.346666965
6.394970608 4.110157861 6.667332139
6.688029575 4.110157861 20.674332943
2.033970547 4.161441662 7.339667830
2.033970417 4.161441662 7.339667830
6.688029575 4.110158108 20.674332943
6.394970608 4.110158108 6.667332139
2.327029514 4.161441662 21.346666965
6.688029575 0.025641777 20.674332943
2.033970417 8.245957993 7.339667830
2.327029514 8.245957993 21.346666965
6.394970608 0.025641777 6.667332139
2.033970417 8.245957993 7.339667830
6.688029575 0.025641960 20.674332943
6.394970608 0.025641960 6.667332139
2.327029514 8.245957993 21.346666965
6.688029575 4.110157861 20.674332943
2.033970417 4.161441662 7.339667830
2.327029514 4.161441662 21.346666965
6.394970608 4.110157861 6.667332139
3.907456175 6.203699827 4.594296117
4.814543947 2.067899942 23.419702987
8.268456236 2.067899942 9.412703853
0.453543886 6.203699827 18.601296921
0.375046018 2.067899942 4.622310174
8.346954267 6.203699827 23.391689348
4.736045917 6.203699827 9.384689378
3.985953946 2.067899942 18.629310561
4.901763865 6.203699827 3.445722088
3.820236257 2.067899942 24.568277225
0.540763804 2.067899942 10.561278091
8.181236318 6.203699827 17.452722683
4.483108050 6.203699827 2.297148058
4.238892072 2.067899942 25.716851463
0.122107989 2.067899942 11.709851494
8.599892133 6.203699827 16.304148445
5.582079953 6.203699827 1.260630047
3.139920169 2.067899942 26.753369474
1.221079892 2.067899942 12.746369505
7.500920230 6.203699827 15.267630434
5.198312210 6.203699827 0.196098006
3.523687912 2.067899942 27.817901125
0.837312149 2.067899942 13.810901990
7.884687973 6.203699827 14.203098784
8.067850217 2.067899942 3.529764049
0.654150035 6.203699827 24.484236307
3.706850156 6.203699827 10.477236338
5.015149966 2.067899942 17.536763601
8.565004062 2.067899942 2.297148058
0.156995995 6.203699827 25.716851463
4.204004001 6.203699827 11.709851494
4.517996121 2.067899942 16.304148445
7.474754046 2.067899942 1.316657952
1.247246076 6.203699827 26.697342196
3.113753985 6.203699827 12.690342226
5.608246137 2.067899942 15.323657713
7.884687973 2.067899942 0.168084001
0.837312019 6.203699827 27.845916434
3.523687912 6.203699827 13.838915629
5.198312210 2.067899942 14.175083475
~)1A0K{A~BQC{F[291Y)1NT.png 返回小木虫查看更多
就是会多出现原子,在同一个地方
同关心你的VESTA是不是最新版,我目前还没遇到过你这种情况。
好像是本来的cif文件就是里面有好几个原子在里面的,通过ms里面的make P1导出就好了
,