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[ Last edited by wanshidaji on 2008-6-3 at 18:10 ]
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2Â¥2008-06-02 22:11:05
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wanshidaji(½ð±Ò+10,VIP+0):лл
wanshidaji(½ð±Ò+10,VIP+0):ÇóѧµÄÈÕ×Ó£¬¸ÐлºÃÐÄÈ˶ÔÎҵİïÖú
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


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3Â¥2008-06-03 08:54:01
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