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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_22311_bgbmin.cif
# energy = 0.389398
#FD = 22.21 T-atoms/1000 Angstroms^3

_cell_length_a           13.6389
_cell_length_b           11.8062
_cell_length_c           6.2500
_cell_angle_alpha        90.0000
_cell_angle_beta         134.2821
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14163 0.11828 0.33027
O O_11_1 0.00000 0.10849 1.00000
O O_11_2 0.15503 0.00000 0.49979
O O_12_1 0.24777 0.10472 0.29144
O O_12_2 0.36907 0.25000 0.58069
Si Si2 0.34556 0.18599 0.32846
O O_22_1 0.50000 0.13686 0.50000
O O_22_2 0.25000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.389398

_iza_sc_FrameworkDensity = 22.206882

_iza_sc_avgTD10 = 935.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 61 89 118 153 198 241 287 349 409 465 541 
1 4 11 22 39 61 88 120 155 192 241 295 344 404 473 539

loop_
_iza_sc_VertexSymbols
4.4.5.8_{2}.5.8_{2}
4.5.5.5.8.8

#MMJT_TO_anneal_parms 20 13.638919315 11.806247082 6.250023359 2.343664872 0.141625244 0.118284245 0.330274163 0.345555573 0.185987188 0.328462043 0.108491237 0.155028319 0.499794089 0.247766571 0.104719815 0.291437772 0.369065408 0.249999691 0.580694254 0.136857871 0.389397797
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 0 1
# 0 16 1
# 1 7 1
# 1 15 1

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12_2_22311 Dupes Run TOTOPOL

CIF file