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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_606489_bgbmin.cif
# energy = 0.106702
#FD = 23.91 T-atoms/1000 Angstroms^3

_cell_length_a           11.8844
_cell_length_b           8.7120
_cell_length_c           5.8394
_cell_angle_alpha        120.4412
_cell_angle_beta         100.2933
_cell_angle_gamma        135.3446
_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 0.24737 0.26911 0.10482
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.50000 0.50000 0.50000
O O_12_1 -0.00363 -0.21098 0.47203
O O_12_2 0.50388 1.21134 0.52790
Si Si2 0.25234 0.73055 0.89503
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.106702

_iza_sc_FrameworkDensity = 23.911189

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

#MMJT_TO_anneal_parms 18 11.884440603 8.712021115 5.839436597 2.102096127 1.750448897 2.362209721 0.247371996 0.269106558 0.104816029 0.252344439 0.730553243 0.895030988 -0.003626020 -0.210977752 0.472026579 0.503878520 1.211344589 0.527904259 0.106702437
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 22 0
# 0 9 1
# 0 26 1
# 1 13 1
# 1 26 1

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2_2_606489 Dupes Run TOTOPOL

CIF file