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【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ...
感谢参与，应助指数 +1
qjzhou: 金币+100, 谢谢 2024-01-18 10:35:10
Created from https://pubs.rsc.org/en/content/articlelanding/2017/ra/c7ra00125h
~~~~~~~~~~~LaBa0.5Sr0.5Co2O5.cif~~~~~~~~~~~~~~~~`
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1
_chemical_name_common 'LaBa0.5Sr0.5Co2O5'
_cell_length_a 3.868000
_cell_length_b 3.868000
_cell_length_c 7.731000
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_cell_volume 115.666770
_space_group_name_H-M_alt 'P 4/m m m'
_space_group_IT_number 123
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x, -y, z'
'x, y, -z'
'-y, x, z'
'y, -x, -z'
'y, -x, z'
'-y, x, -z'
'-x, y, -z'
'x, -y, z'
'x, -y, -z'
'-x, y, z'
'y, x, -z'
'-y, -x, z'
'-y, -x, -z'
'y, x, 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
La1 1.0 0.000000 0.000000 0.500000 Uiso 0.016200 La
Co2 1.0 0.500000 0.500000 0.253200 Uiso 0.012800 Co
Ba3 0.5000 0.000000 0.000000 0.000000 Uiso 0.010100 Ba
O4 1.0 0.500000 0.500000 0.000000 Uiso 0.057300 O
O5 1.5000 0.500000 0.000000 0.248700 Uiso 0.057200 O
O6 1.0 0.500000 0.500000 0.500000 Uiso 0.041700 O
Sr7 0.5000 0.000000 0.000000 0.000000 Uiso 0.000300 Sr |
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