24小时热门版块排行榜    

查看: 757  |  回复: 2
当前主题已经存档。

wanshidaji

银虫 (小有名气)

[交流] 【求助】GAUSSVIEW绘制锐钛矿晶体结构

已经完成了

[ Last edited by wanshidaji on 2008-6-3 at 18:10 ]
回复此楼
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

ustc

金虫 (著名写手)

MS 里面 有!
2楼2008-06-02 22:11:05
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

ustc

金虫 (著名写手)

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
wanshidaji(金币+10,VIP+0):谢谢
wanshidaji(金币+10,VIP+0):求学的日子,感谢好心人对我的帮助
data_TiO2_anatase
_audit_creation_date              2008-06-03
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'I41/AMD'
_symmetry_Int_Tables_number       141
_symmetry_cell_setting            tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x+1/2,-y+1/2,z+1/2
  -y,x+1/2,z+1/4
  y+1/2,-x,z+3/4
  -x+1/2,y,-z+3/4
  x,-y+1/2,-z+1/4
  y+1/2,x+1/2,-z+1/2
  -y,-x,-z
  -x,-y+1/2,-z+1/4
  x+1/2,y,-z+3/4
  y,-x,-z
  -y+1/2,x+1/2,-z+1/2
  x+1/2,-y+1/2,z+1/2
  -x,y,z
  -y+1/2,-x,z+3/4
  y,x+1/2,z+1/4
  x+1/2,y+1/2,z+1/2
  -x,-y,z
  -y+1/2,x,z+3/4
  y,-x+1/2,z+1/4
  -x,y+1/2,-z+1/4
  x+1/2,-y,-z+3/4
  y,x,-z
  -y+1/2,-x+1/2,-z+1/2
  -x+1/2,-y,-z+3/4
  x,y+1/2,-z+1/4
  y+1/2,-x+1/2,-z+1/2
  -y,x,-z
  x,-y,z
  -x+1/2,y+1/2,z+1/2
  -y,-x+1/2,z+1/4
  y+1/2,x,z+3/4
_cell_length_a                    3.7760
_cell_length_b                    3.7760
_cell_length_c                    9.4860
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
TI     Ti    0.00000   0.00000   0.00000   0.00000  Uiso   1.00
O      O     0.00000   0.00000   0.20800   0.00000  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
TI     O       1.973   .   
TI     O       1.973   8   
TI     O       1.930   6   
TI     O       1.930   4_454
TI     O       1.930   4_554
TI     O       1.930   6_545
O      TI      1.930   3   
O      TI      1.930   3_545


cif 格式
3楼2008-06-03 08:54:01
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
相关版块跳转 我要订阅楼主 wanshidaji 的主题更新
普通表情 高级回复 (可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[教师之家] 售SCI-T0P文章,我:8O.5.5.1.O.54,科目齐全,可+急 +3 6F5UbRU2I5hL 2026-09-14 3/150 2026-09-15 08:26 by C79jjtjAKjEn
[找工作] 售SCI一区T0P文章,我:8.O.55.1.O.5.4,科目全,可+急 +4 6F5UbRU2I5hL 2026-09-14 4/200 2026-09-15 08:02 by C79jjtjAKjEn
[考博] 售SCI-T0P文章,我:8O.5.5.1.O.54,科目齐全,可+急 +3 6F5UbRU2I5hL 2026-09-14 3/150 2026-09-15 07:58 by C79jjtjAKjEn
[考研] 售SCI一区T0P文章,我:8.O.55.1.O54,科目全,可伽急 +4 s3fFTmArrBt6 2026-09-14 4/200 2026-09-15 07:50 by C79jjtjAKjEn
[教师之家] 售SCI一区T0P文章,我:8O.55.1.O.54,科目全,可伽急 +4 6F5UbRU2I5hL 2026-09-14 4/200 2026-09-15 07:50 by C79jjtjAKjEn
[博后之家] 售SCI一区T0P文章,我:8.O55.1.O.54,科目全,可十急 +3 s3fFTmArrBt6 2026-09-14 3/150 2026-09-15 07:34 by C79jjtjAKjEn
[考博] 售SCI一区文章,我:8O5.5.1.O5.4,科目全,可伽急 +6 s3fFTmArrBt6 2026-09-14 6/300 2026-09-15 07:14 by C79jjtjAKjEn
[考研] 售SCI一区T0P文章,我:8.O.55.1.O.5.4,科目全,可+急 +4 LwdutQ8HoqWP 2026-09-13 4/200 2026-09-15 06:14 by 5BDX0d0WFp7t
[公派出国] 售SCI一区T0P文章,我:8O.55.1.O.5.4,科目齐全,可+急 +3 3n8v2C8RimXI 2026-09-13 4/200 2026-09-15 05:50 by 5BDX0d0WFp7t
[博后之家] 售SCI一区T0P文章,我:8.O55.1.O.54,科目全,可十急 +6 3n8v2C8RimXI 2026-09-13 6/300 2026-09-15 05:50 by 5BDX0d0WFp7t
[考研] 售SCI一区T0P文章,我:8.O.55.1.O54,科目全,可伽急 +5 3n8v2C8RimXI 2026-09-13 6/300 2026-09-15 05:38 by 5BDX0d0WFp7t
[考博] 售SCI文章,我:8O.5.5.1O.54,科目全,可十急 +5 3n8v2C8RimXI 2026-09-13 5/250 2026-09-15 05:34 by 5BDX0d0WFp7t
[硕博家园] 售SCI-T0P文章,我:8O.5.5.1.O.54,科目齐全,可+急 +3 3n8v2C8RimXI 2026-09-13 3/150 2026-09-15 05:26 by 5BDX0d0WFp7t
[考研] 售SCI一区文章,我:8.O.551.O.5.4,科目全,可伽急 +5 QUjhNVAcOSff 2026-09-13 6/300 2026-09-15 05:13 by 5BDX0d0WFp7t
[公派出国] 售SCI一区T0P文章,我:8.O55.1.O.54,科目全,可十急 +6 QUjhNVAcOSff 2026-09-13 8/400 2026-09-15 05:01 by mibUvS8DDCwf
[博后之家] 售SCI一区文章,我:8O5.5.1.O5.4,科目全,可伽急 +3 s3fFTmArrBt6 2026-09-13 4/200 2026-09-14 23:24 by vZfe6xYu34yj
[硕博家园] 售SCI一区文章,我:8.O.551.O.5.4,科目全,可伽急 +3 s3fFTmArrBt6 2026-09-13 5/250 2026-09-14 23:13 by vZfe6xYu34yj
[找工作] 售SCI一区文章,我:8O5.5.1.O5.4,科目全,可伽急 +5 3n8v2C8RimXI 2026-09-13 5/250 2026-09-14 22:13 by vZfe6xYu34yj
[找工作] 售SCI一区T0P文章,我:8.O.55.1.O.5.4,科目全,可+急 +3 QUjhNVAcOSff 2026-09-13 5/250 2026-09-14 21:25 by vZfe6xYu34yj
[考博] 27秋季材料博士申请求助 10+3 Cahal1 2026-09-11 4/200 2026-09-14 08:50 by 北京莱茵编辑
信息提示
请填处理意见