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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_27120_bgbmin.cif
# energy = 0.027837
#FD = 17.93 T-atoms/1000 Angstroms^3

_cell_length_a           31.9871
_cell_length_b           8.6122
_cell_length_c           10.1008
_cell_angle_alpha        90.0000
_cell_angle_beta         161.2965
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35764 0.18770 0.21878
O O_11_1 0.25000 0.25000 1.00000
O O_11_2 0.35749 0.00000 0.21743
O O_12_1 0.17775 0.24878 0.03327
O O_12_2 0.00053 0.24991 0.31117
Si Si2 0.14168 0.18745 0.07164
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.14147 0.00000 0.07173

_iza_sc_Energy_eV_TO2 = 0.027837

_iza_sc_FrameworkDensity = 17.931440

_iza_sc_avgTD10 = 915.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526 
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 20 31.987138413 8.612204847 10.100771345 2.815154172 0.357635045 0.187699530 0.218781953 0.141680709 0.187451193 0.071636673 0.357494603 0.217425896 0.177754104 0.248776864 0.033265447 0.000533531 0.249914957 0.311172679 0.141474785 0.071728634 0.027837158
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 15 0
# 0 18 0
# 0 15 1
# 0 22 1
# 1 16 1
# 1 18 1

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12_2_27120 Dupes Run TOTOPOL

CIF file