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CIF file

# This CIF file was created by TO_anneal version 1.009

data_22_2_12091_bgbmin.cif
# energy = 0.412743
#FD = 20.47 T-atoms/1000 Angstroms^3

_cell_length_a           8.3682
_cell_length_b           8.3672
_cell_length_c           22.3246
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F 2 2 2'
_symmetry_Int_Tables_number 22

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06536 0.18460 0.43760
O O_11_1 0.00000 0.00000 0.43780
O O_11_2 0.25000 0.25000 0.43842
O O_11_3 0.00000 0.25000 0.50000
O O_12_1 0.00001 0.25000 0.37522
Si Si2 0.06517 0.18493 0.31274
O O_22_1 0.00000 0.00000 0.31214
O O_22_2 0.25000 0.25000 0.31268
O O_22_3 0.00005 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.412743

_iza_sc_FrameworkDensity = 20.471643

_iza_sc_avgTD10 = 918.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540 
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540

loop_
_iza_sc_VertexSymbols
4.4.4.10_{20}.10_{6}.10_{12}
4.4.4.10_{20}.10_{6}.10_{12}

#MMJT_TO_anneal_parms 18 8.368204777 8.367234699 22.324566497 0.065355914 0.184603709 0.437599748 0.065174739 0.184925735 0.312737756 0.437795084 0.438423080 0.249999525 0.000009327 0.249999217 0.375222275 0.312141650 0.312682938 0.000054233 0.412743242
# Graph Descriptor
# 22
# 2
# 0 0 
# 7
# 0 3 0
# 0 10 0
# 0 14 0
# 0 0 1
# 1 3 1
# 1 10 1
# 1 21 1

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22_2_12091 Dupes Run TOTOPOL

CIF file