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CIF file

# This CIF file was created by TO_anneal version 1.009

data_72_2_1539_bgbmin.cif
# energy = 0.613492
#FD = 24.70 T-atoms/1000 Angstroms^3

_cell_length_a           11.3188
_cell_length_b           7.5387
_cell_length_c           15.1850
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I b a m'
_symmetry_Int_Tables_number 72

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11462 0.08056 0.35090
O O_11_1 0.00000 0.00000 0.40605
O O_11_2 0.10931 0.00000 0.25000
O O_12_1 0.11886 0.28822 0.37959
O O_12_2 0.24997 0.46627 0.13037
Si Si2 0.11742 0.50000 0.10249
O O_22_1 0.00000 0.50000 0.16434
O O_22_2 0.10284 0.44560 0.00000

_iza_sc_Energy_eV_TO2 = 0.613492

_iza_sc_FrameworkDensity = 24.696635

_iza_sc_avgTD10 = 1015.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 42 64 94 129 170 214 259 316 379 444 513 589 
1 4 11 24 42 67 97 129 167 212 264 319 378 443 513 591

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 20 11.318804971 7.538715023 15.184982204 0.114624162 0.080560936 0.350895736 0.117423473 0.499998573 0.102486102 0.406046396 0.109312071 0.118859700 0.288218409 0.379593473 0.249974925 0.466266285 0.130366312 0.164343503 0.102836705 0.445598761 0.613492307
# Graph Descriptor
# 72
# 2
# 0 0 
# 6
# 0 1 0
# 0 10 0
# 0 11 1
# 0 16 1
# 1 2 1
# 1 17 1

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72_2_1539 Dupes Run TOTOPOL

CIF file