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CIF file

# This CIF file was created by TO_anneal version 1.009

data_17_2_28668_bgbmin.cif
# energy = 0.005525
#FD = 25.27 T-atoms/1000 Angstroms^3

_cell_length_a           8.7105
_cell_length_b           7.6780
_cell_length_c           4.7331
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 21'
_symmetry_Int_Tables_number 17

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15453 0.19404 0.11448
O O_11_1 0.00000 0.27713 0.25000
O O_11_2 0.11728 0.00000 1.00000
O O_12_1 0.28747 0.18494 0.35394
O O_12_2 0.21260 0.31468 0.85427
Si Si2 0.34536 0.30590 0.61438
O O_22_1 0.50000 0.22310 0.75000
O O_22_2 0.38226 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.005525

_iza_sc_FrameworkDensity = 25.272912

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650 
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 19 8.710469312 7.677977687 4.733106804 0.154529037 0.194039479 0.114477519 0.345359387 0.305896429 0.614375946 0.277133264 0.117279353 0.287472880 0.184935807 0.353937252 0.212598280 0.314676953 0.854271672 0.223097538 0.382256337 0.005525361
# Graph Descriptor
# 17
# 2
# 0 0 
# 6
# 0 11 0
# 0 15 0
# 0 0 1
# 0 2 1
# 1 14 1
# 1 19 1

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17_2_28668 Dupes Run TOTOPOL

CIF file