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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_625663_bgbmin.cif
# energy = 0.035300
#FD = 21.54 T-atoms/1000 Angstroms^3

_cell_length_a           13.2153
_cell_length_b           4.8644
_cell_length_c           6.5621
_cell_angle_alpha        107.5052
_cell_angle_beta         149.5720
_cell_angle_gamma        62.7382
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00080 0.21145 0.24376
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.23445 0.08922 -0.26019
O O_12_2 -0.17732 1.18985 1.08948
O O_12_3 -0.08410 0.57919 1.10940
Si Si2 0.25159 0.08015 0.01564
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.035300

_iza_sc_FrameworkDensity = 21.538846

_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 21 13.215313714 4.864392777 6.562097695 1.876320432 2.610524259 1.094988057 0.000799847 0.211452528 0.243755430 0.251592256 0.080149162 0.015637792 0.234449678 0.089222681 -0.260191398 -0.177322001 1.189847468 1.089481204 -0.084095078 0.579186667 1.109396314 0.035299546
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 9 1
# 0 12 1
# 1 19 1

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2_2_625663 Dupes Run TOTOPOL

CIF file