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CIF file

# This CIF file was created by TO_anneal version 1.009

data_16_2_137930_bgbmin.cif
# energy = 0.197023
#FD = 23.16 T-atoms/1000 Angstroms^3

_cell_length_a           9.2089
_cell_length_b           8.5212
_cell_length_c           4.4014
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 2'
_symmetry_Int_Tables_number 16

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10060 0.16247 0.30155
O O_11_1 0.00000 0.14320 1.00000
O O_11_2 0.00000 0.27837 0.50000
O O_11_3 0.13719 0.00000 0.50000
O O_12_1 0.25000 0.25000 0.21087
Si Si2 0.39941 0.33751 0.30157
O O_22_1 0.50000 0.35680 1.00000
O O_22_2 0.50000 0.22159 0.50000
O O_22_3 0.36282 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.197023

_iza_sc_FrameworkDensity = 23.162838

_iza_sc_avgTD10 = 1062.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620 
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 18 9.208911889 8.521192938 4.401386383 0.100596936 0.162473858 0.301554680 0.399406287 0.337506354 0.301571271 0.143199521 0.278368768 0.137194445 0.249996952 0.250002648 0.210869223 0.356795995 0.221594899 0.362819810 0.197023433
# Graph Descriptor
# 16
# 2
# 0 0 
# 7
# 0 15 0
# 0 16 0
# 0 22 0
# 0 0 1
# 1 18 1
# 1 19 1
# 1 25 1

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16_2_137930 Dupes Run TOTOPOL

CIF file