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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_20566_bgbmin.cif
# energy = 0.564099
#FD = 21.05 T-atoms/1000 Angstroms^3

_cell_length_a           13.8455
_cell_length_b           11.4738
_cell_length_c           10.2548
_cell_angle_alpha        90.0000
_cell_angle_beta         152.1934
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03799 0.18227 0.19912
O O_11_1 0.00000 0.13631 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_12_1 0.04490 0.10967 0.78071
O O_12_2 0.15695 0.25000 1.00000
Si Si2 0.17886 0.13292 0.80787
O O_22_1 0.00000 0.17180 0.50000
O O_22_2 0.26596 0.00000 0.86791

_iza_sc_Energy_eV_TO2 = 0.564099

_iza_sc_FrameworkDensity = 21.054069

_iza_sc_avgTD10 = 935.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 61 88 120 155 192 241 295 344 404 473 539 
1 4 10 22 39 61 89 118 153 198 241 287 349 409 465 541

loop_
_iza_sc_VertexSymbols
4.5.5.5.8.8
4.4.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 20 13.845502439 11.473752408 10.254824462 2.656275280 0.037987999 0.182272051 0.199121006 0.178857429 0.132922417 0.807872052 0.136314874 0.044897816 0.109674827 0.780714931 0.156946816 0.249999096 0.999997415 0.171802962 0.265962286 0.867908988 0.564099376
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 16 0
# 0 4 1
# 0 26 1
# 1 4 1
# 1 18 1

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12_2_20566 Dupes Run TOTOPOL

CIF file