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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_648866_bgbmin.cif
# energy = 0.154700
#FD = 24.36 T-atoms/1000 Angstroms^3

_cell_length_a           25.9189
_cell_length_b           21.2932
_cell_length_c           8.2427
_cell_angle_alpha        163.8703
_cell_angle_beta         18.7591
_cell_angle_gamma        172.4488
_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 0.37250 0.32554 0.13570
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.50000 0.50000 1.00000
O O_12_1 0.24364 -0.10582 -0.52773
O O_12_2 0.23752 1.08543 1.46644
Si Si2 0.13941 0.69454 0.75379
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.154700

_iza_sc_FrameworkDensity = 24.355299

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562 
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 18 25.918940803 21.293229887 8.242682344 2.860076880 0.327407547 3.009798767 0.372499521 0.325537950 0.135698924 0.139405306 0.694535170 0.753785705 0.243639610 -0.105816357 -0.527725125 0.237519522 1.085425151 1.466441811 0.154699811
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 10 0
# 0 21 0
# 0 9 1
# 0 26 1
# 1 13 1
# 1 25 1

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2_2_648866 Dupes Run TOTOPOL

CIF file