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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_23326_bgbmin.cif
# energy = 0.028011
#FD = 17.98 T-atoms/1000 Angstroms^3

_cell_length_a           27.7727
_cell_length_b           9.8859
_cell_length_c           19.9807
_cell_angle_alpha        90.0000
_cell_angle_beta         170.6642
_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 0.34217 0.15057 0.48005
O O_11_1 0.00000 0.18944 1.00000
O O_11_2 0.37066 0.00000 0.55078
O O_12_1 0.49982 0.15539 0.62447
O O_12_2 0.01011 0.23852 0.26809
Si Si2 0.29866 0.15492 0.16566
O O_22_1 0.50000 0.22322 0.50000
O O_22_2 0.22123 0.00000 0.07986

_iza_sc_Energy_eV_TO2 = 0.028011

_iza_sc_FrameworkDensity = 17.979143

_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 27.772730830 9.885930273 19.980704295 2.978652739 0.342174136 0.150572477 0.480045961 0.298657020 0.154919102 0.165661956 0.189435824 0.370663962 0.550782955 0.499824819 0.155393278 0.624469175 0.010110153 0.238518349 0.268090110 0.223221854 0.221227825 0.079860057 0.028011108
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 7 1
# 0 22 1
# 1 7 1
# 1 18 1

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12_2_23326 Dupes Run TOTOPOL

CIF file