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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_136125_bgbmin.cif
# energy = 0.246378
#FD = 20.98 T-atoms/1000 Angstroms^3

_cell_length_a           19.3967
_cell_length_b           8.5253
_cell_length_c           19.5939
_cell_angle_alpha        90.0000
_cell_angle_beta         166.3893
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17939 0.16267 0.36153
O O_11_1 0.00000 0.06929 0.25000
O O_11_2 0.03466 0.33496 0.21650
O O_12_1 0.10942 0.10971 0.21804
Si Si2 0.15246 0.15379 0.17878
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.49999 0.18643 0.00000

_iza_sc_Energy_eV_TO2 = 0.246378

_iza_sc_FrameworkDensity = 20.984321

_iza_sc_avgTD10 = 708.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408 
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416

loop_
_iza_sc_VertexSymbols
4.4.4.4.12_{2}.0
4.6.4.6.6.12_{2}

#MMJT_TO_anneal_parms 20 19.396744907 8.525286729 19.593935749 2.904041126 0.179387381 0.162674653 0.361525347 0.152464721 0.153792391 0.178784643 0.069286900 0.034663188 0.334958134 0.216504144 0.109415089 0.109710226 0.218043299 0.499991820 0.186425180 0.000002893 0.246377889
# Graph Descriptor
# 15
# 2
# 0 0 
# 5
# 0 5 0
# 0 23 0
# 0 0 1
# 1 9 1
# 1 23 1

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15_2_136125 Dupes Run TOTOPOL

CIF file