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CIF file

# This CIF file was created by TO_anneal version 1.006

data_11_2_15821_bgbmin.cif
# energy = 0.018965
#FD = 18.26 T-atoms/1000 Angstroms^3

_cell_length_a           9.0652
_cell_length_b           9.1898
_cell_length_c           5.2602
_cell_angle_alpha        90.0000
_cell_angle_beta         89.7155
_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 0.16044 0.07524 0.52301
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.14133 0.25000 0.53321
O O_12_1 0.26035 0.03039 0.28001
O O_12_2 0.23958 0.01875 0.78018
Si Si2 0.33905 0.07522 0.01512
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.35722 0.25000 0.00006

_iza_sc_Energy_eV_TO2 = 0.018965

_iza_sc_FrameworkDensity = 18.256180

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 20 9.065231123 9.189796509 5.260180575 1.565830195 0.160444033 0.075241794 0.523012368 0.339048377 0.075218390 0.015120404 0.141332813 0.533205040 0.260347024 0.030390999 0.280008918 0.239578751 0.018745522 0.780183145 0.357220852 0.000058233 0.018964834
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 0 1
# 0 1 1
# 1 12 1
# 1 18 1

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11_2_15821 Dupes Run TOTOPOL

CIF file