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CIF file

# This CIF file was created by TO_anneal version 1.009

data_16_2_18933_bgbmin.cif
# energy = 0.197023
#FD = 23.16 T-atoms/1000 Angstroms^3

_cell_length_a           9.2091
_cell_length_b           4.4015
_cell_length_c           8.5216
_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 0.19845 0.16248
O O_11_1 0.00000 0.00000 0.27836
O O_11_2 0.00000 0.50000 0.14320
O O_11_3 0.13719 0.00000 1.00000
O O_12_1 0.25000 0.28911 0.25001
Si Si2 0.39941 0.19843 0.33752
O O_22_1 0.50000 0.00000 0.22163
O O_22_2 0.50000 0.50000 0.35680
O O_22_3 0.36282 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.197023

_iza_sc_FrameworkDensity = 23.160428

_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 9.209097907 4.401527752 8.521633897 0.100600773 0.198449777 0.162475398 0.399409913 0.198427405 0.337518537 0.278357380 0.143197272 0.137187989 0.250003004 0.289105053 0.250010079 0.221626053 0.356802253 0.362818663 0.197023067
# Graph Descriptor
# 16
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 21 0
# 0 0 1
# 1 9 1
# 1 12 1
# 1 22 1

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16_2_18933 Dupes Run TOTOPOL

CIF file