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CIF file

# This CIF file was created by TO_anneal version 1.006

data_11_2_4277_bgbmin.cif
# energy = 0.105005
#FD = 24.54 T-atoms/1000 Angstroms^3

_cell_length_a           9.7228
_cell_length_b           15.7736
_cell_length_c           8.2086
_cell_angle_alpha        90.0000
_cell_angle_beta         164.9927
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.52789 0.10053 0.57128
O O_11_1 0.16021 0.12300 0.31085
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.28642 0.15317 0.14305
Si Si2 0.99682 0.15259 0.63582
O O_22_1 0.40913 0.10762 0.97899
O O_22_2 0.91492 0.25000 0.48454

_iza_sc_Energy_eV_TO2 = 0.105005

_iza_sc_FrameworkDensity = 24.541292

_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 21 9.722822252 15.773557281 8.208598898 2.879666571 0.527889805 0.100527075 0.571283461 0.996824521 0.152591356 0.635818357 0.160211465 0.123002798 0.310846010 0.286418594 0.153165990 0.143054996 0.409126523 0.107622248 0.978987975 0.914919916 0.484538342 0.105004854
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 4 0
# 0 13 0
# 0 8 1
# 1 4 1
# 1 18 1

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11_2_4277 Dupes Run TOTOPOL

CIF file