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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15829_bgbmin.cif
# energy = 0.018035
#FD = 18.02 T-atoms/1000 Angstroms^3

_cell_length_a           9.7472
_cell_length_b           8.6892
_cell_length_c           7.1571
_cell_angle_alpha        90.0000
_cell_angle_beta         47.0854
_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 0.20911 0.06409 0.26854
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.20560 0.25000 0.26758
O O_12_1 0.34697 0.00585 0.30600
O O_12_2 0.71592 0.00019 0.00001
Si Si2 0.52218 0.06414 0.26871
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.52645 0.25000 0.26823

_iza_sc_Energy_eV_TO2 = 0.018035

_iza_sc_FrameworkDensity = 18.020108

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 20 9.747209692 8.689242299 7.157149225 0.821795539 0.209110096 0.064093055 0.268538230 0.522184689 0.064135620 0.268712816 0.205601992 0.267580683 0.346974228 0.005845775 0.306001159 0.715915260 0.000194198 0.000007254 0.526451614 0.268229957 0.018035070
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 0 1
# 0 12 1
# 1 13 1
# 1 18 1

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11_2_15829 Dupes Run TOTOPOL

CIF file