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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_651725_bgbmin.cif
# energy = 0.094960
#FD = 22.20 T-atoms/1000 Angstroms^3

_cell_length_a           24.4689
_cell_length_b           10.5587
_cell_length_c           16.3665
_cell_angle_alpha        166.8974
_cell_angle_beta         168.3623
_cell_angle_gamma        13.9376
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17298 0.16059 0.77891
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.19450 -0.18478 1.23117
O O_12_2 0.01174 0.07514 0.40516
O O_12_3 0.50795 0.37578 0.09237
Si Si2 0.17124 0.44870 0.63281
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.094960

_iza_sc_FrameworkDensity = 22.203760

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 24.468904364 10.558653455 16.366535963 2.912909223 2.938476611 0.243256558 0.172980309 0.160585316 0.778910549 0.171241941 0.448697322 0.632807408 0.194501941 -0.184780953 1.231170259 0.011736184 0.075136640 0.405161691 0.507953533 0.375783262 0.092369053 0.094959662
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 4 1
# 0 13 1
# 0 20 1
# 1 13 1

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2_2_651725 Dupes Run TOTOPOL

CIF file