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CIF file

# This CIF file was created by TO_anneal version 1.006

data_12_2_22843_bgbmin.cif
# energy = 0.019529
#FD = 17.70 T-atoms/1000 Angstroms^3

_cell_length_a           29.1585
_cell_length_b           9.4421
_cell_length_c           20.9757
_cell_angle_alpha        90.0000
_cell_angle_beta         170.9943
_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 0.18166 0.16852 0.30950
O O_11_1 0.00000 0.23219 1.00000
O O_11_2 0.22811 0.00000 0.36361
O O_12_1 0.00000 0.19719 0.12455
O O_12_2 0.49983 0.24518 0.24759
Si Si2 0.16308 0.16729 0.03249
O O_22_1 0.50000 0.21957 0.50000
O O_22_2 0.15404 0.00000 0.00379

_iza_sc_Energy_eV_TO2 = 0.019529

_iza_sc_FrameworkDensity = 17.699510

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 22 29.158533787 9.442117807 20.975724302 2.984412979 0.181664906 0.168522520 0.309496383 0.163076291 0.167289864 0.032493420 0.232193894 0.228113585 0.363608458 0.000000084 0.197190184 0.124551997 0.499827946 0.245179679 0.247594320 0.219573066 0.154040318 0.003792377 0.019528735
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 3 1
# 0 22 1
# 1 7 1
# 1 18 1

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12_2_22843 Dupes Run TOTOPOL

CIF file