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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_14681_bgbmin.cif
# energy = 0.024368
#FD = 17.54 T-atoms/1000 Angstroms^3

_cell_length_a           16.1411
_cell_length_b           8.8002
_cell_length_c           7.1961
_cell_angle_alpha        90.0000
_cell_angle_beta         153.5031
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00236 0.06718 0.21365
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.01369 0.25000 0.22629
O O_12_1 0.81455 0.01722 0.94526
O O_12_2 0.18378 0.00295 0.68416
Si Si2 0.70882 0.06656 0.92252
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.70255 0.25000 0.92596

_iza_sc_Energy_eV_TO2 = 0.024368

_iza_sc_FrameworkDensity = 17.542223

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 20 16.141122352 8.800218538 7.196109585 2.679134386 0.002364912 0.067176619 0.213654889 0.708821620 0.066558210 0.922515286 0.013694060 0.226286783 0.814554668 0.017221544 0.945260578 0.183783471 0.002947490 0.684157221 0.702552296 0.925961741 0.024368470
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 8 1
# 0 14 1
# 1 13 1
# 1 18 1

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11_2_14681 Dupes Run TOTOPOL

CIF file