60 lines
2.5 KiB
Plaintext
60 lines
2.5 KiB
Plaintext
#==============================================================================
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# CRYSTAL DATA
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#------------------------------------------------------------------------------
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# Created from data in Table S9 for ball milled and 1h annealed Li3YCl6
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# Source: Image provided by user
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#==============================================================================
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data_Li3YCl6_annealed
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_audit_creation_method 'Generated from published data table'
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#------------------------------------------------------------------------------
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# CELL PARAMETERS
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#------------------------------------------------------------------------------
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_cell_length_a 11.2001(2)
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_cell_length_b 11.2001(2)
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_cell_length_c 6.0441(2)
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_cell_angle_alpha 90.0
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_cell_angle_beta 90.0
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_cell_angle_gamma 120.0
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_cell_volume 656.39
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#------------------------------------------------------------------------------
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# SYMMETRY
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#------------------------------------------------------------------------------
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_symmetry_space_group_name_H-M 'P -3 m 1'
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_symmetry_Int_Tables_number 164
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#------------------------------------------------------------------------------
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# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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#------------------------------------------------------------------------------
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loop_
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_atom_site_label
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_atom_site_type_symbol
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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# --- Y位点 (基于Model 3, Occ: M1=1, M2=0.75, M3=0.25) ---
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Y1_main Y 0.0000 0.0000 0.0000 0.9444 # 1a位
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Li_on_Y1 Li 0.0000 0.0000 0.0000 0.0556
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Y2_main Y 0.3333 0.6666 0.4880 0.7083 # 2d位
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Li_on_Y2 Li 0.3333 0.6666 0.4880 0.0417
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Y3_main Y 0.3333 0.6666 -0.0650 0.2361 # 2d位
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Li_on_Y3 Li 0.3333 0.6666 -0.0650 0.0139
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# --- Li位点 (基于标准结构, Occ: 6g=1, 6h=0.5) ---
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Li1_main Li 0.3397 0.3397 0.0000 0.9815 # 6g位
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Y_on_Li1 Y 0.3397 0.3397 0.0000 0.0185
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Li2_main Li 0.3397 0.3397 0.5000 0.4907 # 6h位
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Y_on_Li2 Y 0.3397 0.3397 0.5000 0.0093
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# --- Cl位点 (保持不变) ---
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Cl1 Cl 0.1131 -0.1131 0.7717 1.0000
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Cl2 Cl 0.2182 -0.2182 0.2606 1.0000
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Cl3 Cl 0.4436 -0.4436 0.7604 1.0000
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#==============================================================================
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# END OF DATA
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#============================================================================== |