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CIF file

# This CIF file was created by TO_anneal version 1.006

data_11_2_3402_bgbmin.cif
# energy = 0.436861
#FD = 22.52 T-atoms/1000 Angstroms^3

_cell_length_a           10.6683
_cell_length_b           13.6554
_cell_length_c           12.2245
_cell_angle_alpha        90.0000
_cell_angle_beta         168.4919
_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 0.59771 0.00315 0.42711
O O_11_1 0.21279 0.06078 0.99843
O O_11_2 1.00000 0.00000 1.00000
O O_12_1 0.02194 0.10287 0.26676
Si Si2 0.59169 0.13280 0.99899
O O_22_1 0.00013 0.08358 0.44932
O O_22_2 0.54675 0.25000 0.97337

_iza_sc_Energy_eV_TO2 = 0.436861

_iza_sc_FrameworkDensity = 22.516334

_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 10.668334923 13.655434991 12.224514477 2.940737697 0.597705579 0.003145448 0.427114318 0.591687265 0.132797699 0.998992855 0.212785686 0.060780158 0.998428617 0.021940184 0.102871118 0.266759101 0.000131115 0.083580926 0.449317203 0.546752703 0.973367381 0.436860737
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 4 0
# 0 9 0
# 0 17 1
# 1 4 1
# 1 18 1

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11_2_3402 Dupes Run TOTOPOL

CIF file