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[ÇóÖú] ÇóÖúCoMn2O4£¨PDF#77-0471 »òICSD 39197 £©µÄÔ­×Ó×ø±ê ÒÑÓÐ1È˲ÎÓë

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rlafite

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#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1

_chemical_name_common                  'sm_isp_SD1502577-standardized_unitcell'
_cell_length_a                         5.721000
_cell_length_b                         5.721000
_cell_length_c                         9.266400
_cell_angle_alpha                      90.000000
_cell_angle_beta                       90.000000
_cell_angle_gamma                      90.000000
_cell_volume                           303.287830
_space_group_name_H-M_alt              'I 4 1/a m'
_space_group_IT_number                 141

loop_
_space_group_symop_operation_xyz
   'x, y, z'
   '-x, -y, -z'
   '-x+1/2t, -y, z+1/2t'
   'x+1/2t, y, -z+1/2t'
   '-y+1/4t, x+3/4t, z+1/4t'
   'y+3/4t, -x+1/4t, -z+3/4t'
   'y+1/4t, -x+1/4t, z+3/4t'
   '-y+3/4t, x+3/4t, -z+1/4t'
   '-x+1/2t, y, -z+1/2t'
   'x+1/2t, -y, z+1/2t'
   'x, -y, -z'
   '-x, y, z'
   'y+1/4t, x+3/4t, -z+1/4t'
   '-y+3/4t, -x+1/4t, z+3/4t'
   '-y+1/4t, -x+1/4t, -z+3/4t'
   'y+3/4t, x+3/4t, z+1/4t'
   'x+1/2t, y+1/2t, z+1/2t'
   '-x+1/2t, -y+1/2t, -z+1/2t'
   '-x, -y+1/2t, z'
   'x, y+1/2t, -z'
   '-y+3/4t, x+1/4t, z+3/4t'
   'y+1/4t, -x+3/4t, -z+1/4t'
   'y+3/4t, -x+3/4t, z+1/4t'
   '-y+1/4t, x+1/4t, -z+3/4t'
   '-x, y+1/2t, -z'
   'x, -y+1/2t, z'
   'x+1/2t, -y+1/2t, -z+1/2t'
   '-x+1/2t, y+1/2t, z+1/2t'
   'y+3/4t, x+1/4t, -z+3/4t'
   '-y+1/4t, -x+3/4t, z+1/4t'
   '-y+3/4t, -x+3/4t, -z+1/4t'
   'y+1/4t, x+1/4t, z+3/4t'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_type_symbol
   O1         1.0     0.000000     0.550000     0.225000    Uiso  ? O
   Mn1        1.0     0.000000     0.000000     0.000000    Uiso  ? Mn
   Co1        1.0     0.000000     0.250000     0.375000    Uiso  ? Co

#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_2

_chemical_name_common                  'sm_isp_SD1502577-niggli_reduced_cell'
_cell_length_a                         5.721000
_cell_length_b                         5.721000
_cell_length_c                         6.150700
_cell_angle_alpha                      117.714996
_cell_angle_beta                       117.714996
_cell_angle_gamma                      90.000000
_cell_volume                           151.641486
_space_group_name_H-M_alt              'P 1'
_space_group_IT_number                 1

loop_
_space_group_symop_operation_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_type_symbol

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

2Â¥2025-10-03 21:08:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sosom

½ð³æ (ÕýʽдÊÖ)

Ëͺ컨һ¶ä
ÒýÓûØÌû:
2Â¥: Originally posted by rlafite at 2025-10-03 21:08:17
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1

_chemical_name_ ...

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