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CIF file

# This CIF file was created by TO_anneal version 1.011

data_141_3_23367_bgbmin.cif
# energy = 0.535591
#FD = 21.20 T-atoms/1000 Angstroms^3

_cell_length_a           13.0701
_cell_length_b           13.0701
_cell_length_c           22.0860
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a m d:1'
_symmetry_Int_Tables_number 141

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17547 0.10351 0.05403
O O_11_1 0.09824 0.09824 0.00000
O O_11_2 0.18385 0.00000 0.09135
O O_12_1 0.29325 0.15025 0.03868
O O_13_1 0.10405 0.17461 0.08938
Si Si2 0.37233 0.22725 0.00000
O O_22_1 0.34884 0.34884 0.00000
O O_22_2 0.50000 0.20431 0.00564
O O_23_1 0.22239 0.32968 0.07362
Si Si3 0.17398 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.535591

_iza_sc_FrameworkDensity = 21.203780

_iza_sc_avgTD10 = 781.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452 
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452 
1 4 8 16 32 54 72 96 130 164 200 242 288 340 394 448

loop_
_iza_sc_VertexSymbols
4.8.4.8.4_{2}.6
4.8.4.8.4_{2}.6
4_{2}.4_{2}.6.6.10_{8}.10_{8}

#MMJT_TO_anneal_parms 24 13.070126836 22.086001505 0.175465085 0.103508674 0.054029751 0.372326506 0.227246722 0.000000236 0.173984675 0.098244657 0.183848841 0.091351922 0.293251826 0.150253849 0.038678675 0.104049711 0.174611429 0.089378153 0.348837109 0.204310718 0.005644960 0.222392125 0.329682340 0.073622245 0.535591090
# Graph Descriptor
# 141
# 3
# 0 0 5 
# 7
# 0 10 0
# 0 23 0
# 0 0 1
# 0 0 2
# 1 10 1
# 1 26 1
# 1 10 2

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141_3_23367 Dupes Run TOTOPOL

CIF file