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CIF file

# This CIF file was created by TO_anneal version 1.009

data_121_2_10708_bgbmin.cif
# energy = 0.046980
#FD = 17.54 T-atoms/1000 Angstroms^3

_cell_length_a           16.8271
_cell_length_b           16.8271
_cell_length_c           4.8326
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 m'
_symmetry_Int_Tables_number 121

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09217 0.33307 0.09455
O O_11_1 0.16513 0.50000 0.50000
O O_11_2 0.10215 0.35831 0.41493
O O_12_1 0.12810 0.24243 0.06039
Si Si2 0.21650 0.21650 0.16114
O O_22_1 0.27629 0.27629 0.00000

_iza_sc_Energy_eV_TO2 = 0.046980

_iza_sc_FrameworkDensity = 17.539293

_iza_sc_avgTD10 = 689.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393 
1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12
4.4.4.4.12.16_{2}

#MMJT_TO_anneal_parms 16 16.827061401 4.832619597 0.092173008 0.333065004 0.094552929 0.216498789 0.161142324 0.165129906 0.102147436 0.358308172 0.414930201 0.128095799 0.242434770 0.060393426 0.276294177 0.000000267 0.046979951
# Graph Descriptor
# 121
# 2
# 0 13 
# 4
# 0 22 0
# 0 36 0
# 0 0 1
# 1 8 1

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121_2_10708 Dupes Run TOTOPOL

CIF file