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CIF file

# This CIF file was created by TO_anneal version 1.009

data_106_2_9091_bgbmin.cif
# energy = 0.224907
#FD = 22.78 T-atoms/1000 Angstroms^3

_cell_length_a           11.4038
_cell_length_b           11.4038
_cell_length_c           5.4006
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 b c'
_symmetry_Int_Tables_number 106

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37291 0.21394 0.00000
O O_11_1 0.36293 0.13700 0.24987
O O_12_1 0.25491 0.29469 0.00028
O O_12_2 0.00739 0.22744 0.00027
Si Si2 0.11297 0.32920 0.00045
O O_22_1 0.09460 0.40533 0.25054

_iza_sc_Energy_eV_TO2 = 0.224907

_iza_sc_FrameworkDensity = 22.781253

_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 11.403781097 5.400632592 0.372908467 0.213939798 0.112974285 0.329196659 0.000454536 0.362933480 0.137001232 0.249869524 0.254911850 0.294694788 0.000284721 0.007385895 0.227439587 0.000272896 0.094602418 0.405328632 0.250543635 0.224907406
# Graph Descriptor
# 106
# 2
# 0 0 
# 4
# 0 17 0
# 0 0 1
# 0 13 1
# 1 17 1

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106_2_9091 Dupes Run TOTOPOL

CIF file