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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_547700_bgbmin.cif
# energy = 0.205693
#FD = 21.85 T-atoms/1000 Angstroms^3

_cell_length_a           8.2651
_cell_length_b           8.2651
_cell_length_c           16.0825
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33134 0.06912 0.09032
O O_11_1 0.50000 1.00000 0.12500
O O_11_2 0.33374 0.25000 0.12500
O O_12_1 0.16232 0.00000 0.12500
O O_12_2 0.03226 0.34257 0.00943
Si Si2 0.00000 0.50000 0.06818

_iza_sc_Energy_eV_TO2 = 0.205693

_iza_sc_FrameworkDensity = 21.845378

_iza_sc_avgTD10 = 1151.667

loop_
_iza_sc_CoordinationSequence
1 4 10 24 47 76 104 149 189 248 298 370 432 519 588 689 
1 4 10 24 48 76 102 150 192 246 302 366 436 514 600 680

loop_
_iza_sc_VertexSymbols
3.6.6.8_{3}.8_{3}.9
3.8_{2}.6.6.9_{2}.9_{2}

#MMJT_TO_anneal_parms 14 8.265125646 16.082470286 0.331335402 0.069124560 0.090322502 0.068182739 0.124999957 0.333736245 0.162321356 0.000001218 0.124997922 0.032262253 0.342573136 0.009433580 0.205692552
# Graph Descriptor
# 98
# 2
# 0 2 
# 4
# 0 6 0
# 0 13 0
# 0 10 1
# 0 15 1

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98_2_547700 Dupes Run TOTOPOL

CIF file