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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_22470_bgbmin.cif
# energy = 0.016854
#FD = 16.21 T-atoms/1000 Angstroms^3

_cell_length_a           30.8786
_cell_length_b           9.8826
_cell_length_c           9.7077
_cell_angle_alpha        90.0000
_cell_angle_beta         160.5363
_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 0.10274 0.15639 0.19354
O O_11_1 0.00000 0.20929 1.00000
O O_11_2 0.07168 0.00000 0.06329
O O_12_1 0.24966 0.16909 0.69318
O O_12_2 0.08792 0.24689 0.01211
Si Si2 0.39583 0.15519 0.07069
O O_22_1 0.50000 0.19872 0.50000
O O_22_2 0.42210 0.00000 0.10323

_iza_sc_Energy_eV_TO2 = 0.016854

_iza_sc_FrameworkDensity = 16.209003

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 22 30.878591591 9.882597901 9.707732528 2.801887183 0.102739808 0.156392740 0.193538296 0.395834987 0.155192406 0.070685652 0.209286113 0.071683702 0.063286157 0.249657359 0.169090381 0.693177380 0.087916260 0.246888728 0.012110008 0.198718278 0.422096981 0.103231587 0.016853901
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 1 1
# 0 15 1
# 1 7 1
# 1 18 1

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12_2_22470 Dupes Run TOTOPOL

CIF file