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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_18548_bgbmin.cif
# energy = 0.989514
#FD = 30.59 T-atoms/1000 Angstroms^3

_cell_length_a           7.6419
_cell_length_b           12.4478
_cell_length_c           8.3546
_cell_angle_alpha        90.0000
_cell_angle_beta         41.1508
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18883 0.12871 0.03748
O O_11_1 0.00000 0.10648 1.00000
O O_11_2 0.25000 0.25000 1.00000
O O_12_1 0.04518 0.10550 0.31222
O O_12_2 0.49319 0.10096 0.17777
Si Si2 0.27315 0.11496 0.46932
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.29452 0.00000 0.56657

_iza_sc_Energy_eV_TO2 = 0.989514

_iza_sc_FrameworkDensity = 30.594707

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 19 7.641946733 12.447776248 8.354560004 0.718216894 0.188832595 0.128705629 0.037484086 0.273154785 0.114956979 0.469318842 0.106480819 0.045182936 0.105499490 0.312222488 0.493185960 0.100962616 0.177768770 0.294515970 0.566567530 0.989513685
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 15 0
# 0 4 1
# 0 6 1
# 1 16 1
# 1 18 1

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12_2_18548 Dupes Run TOTOPOL

CIF file