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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_20025_bgbmin.cif
# energy = 0.044300
#FD = 20.51 T-atoms/1000 Angstroms^3

_cell_length_a           16.9511
_cell_length_b           5.2991
_cell_length_c           12.5350
_cell_angle_alpha        90.0000
_cell_angle_beta         170.0257
_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 0.19810 0.25000 0.32095
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.06699 0.25000 0.27265
O O_12_2 0.74424 0.25000 0.03893
Si Si2 0.20410 0.25000 0.58020
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.044300

_iza_sc_FrameworkDensity = 20.509964

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

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

#MMJT_TO_anneal_parms 12 16.951087200 5.299142882 12.535047506 2.967507496 0.198099933 0.320950266 0.204104585 0.580197461 0.066989377 0.272648281 0.744238778 0.038926357 0.044299841
# Graph Descriptor
# 11
# 2
# 10 10 
# 4
# 0 9 0
# 0 0 1
# 0 4 1
# 1 14 1

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11_2_20025 Dupes Run TOTOPOL

CIF file