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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626129_bgbmin.cif
# energy = 0.610995
#FD = 24.75 T-atoms/1000 Angstroms^3

_cell_length_a           16.4018
_cell_length_b           15.4969
_cell_length_c           6.2587
_cell_angle_alpha        163.2830
_cell_angle_beta         23.2601
_cell_angle_gamma        158.5462
_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 0.14307 0.24260 0.42548
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.33006 0.11732 0.77580
O O_12_2 0.28350 -0.37076 0.90927
O O_12_3 -0.04692 0.21218 -0.00283
Si Si2 0.30926 0.00010 0.79513
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.610995

_iza_sc_FrameworkDensity = 24.750279

_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 16.401844267 15.496892044 6.258745298 2.849825585 0.405964633 2.767152612 0.143069655 0.242598575 0.425476910 0.309256938 0.000098276 0.795130217 0.330059755 0.117316500 0.775803919 0.283501658 -0.370762861 0.909269309 -0.046918412 0.212178395 -0.002832179 0.610995211
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 4 1
# 0 11 1
# 1 19 1

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2_2_626129 Dupes Run TOTOPOL

CIF file