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179_2_15384825 Dupes Run TOTOPOL

Structure Data

Name

179_2_15384825

Type Code

OSO

Spacegroup

179

P 65 2 2

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

12.905

UC volume (Å³)

1394.829

avg. TD₁₀

748

Lattice Parameters

10.249

15.334

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 16 30 44 76 92 130 148 202 234 268 342 376 430
VS T1	3.3.8.8.14_{7}.14_{7}
CS T2	1 4 8 16 29 46 70 101 118 162 190 240 271 330 389 426
VS T2	3.3.8.8.8.14_{10}

Topological Spheres data

D_i	D_f	D_sf
6.19	5.98	3.37

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_179_2_15384825_bgbmin.cif
# energy = 0.028243
#FD = 12.90 T-atoms/1000 Angstroms^3

_cell_length_a           10.2487
_cell_length_b           10.2487
_cell_length_c           15.3339
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 65 2 2'
_symmetry_Int_Tables_number 179

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.57482 0.28720 0.66665
O O_11_1 0.68426 0.36852 0.25000
O O_11_2 0.68391 0.36782 0.75000
O O_12_1 0.46626 0.10788 0.68779
O O_12_2 0.46783 0.10878 0.18778
Si Si2 0.50007 0.00015 0.75000

_iza_sc_Energy_eV_TO2 = 0.028243

_iza_sc_FrameworkDensity = 12.904707

_iza_sc_avgTD10 = 747.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 29 46 70 101 118 162 190 240 271 330 389 426 
1 4 8 16 30 44 76 92 130 148 202 234 268 342 376 430

loop_
_iza_sc_VertexSymbols
3.3.8.8.8.14_{10}
3.3.8.8.14_{7}.14_{7}

#MMJT_TO_anneal_parms 14 10.248742501 15.333897218 0.574824772 0.287195741 0.666650451 0.000146576 0.368516843 0.367824277 0.466261243 0.107883783 0.687791379 0.467825040 0.108782260 0.187778152 0.028243494
# Graph Descriptor
# 179
# 2
# 0 5 
# 4
# 0 29 0
# 0 33 0
# 0 0 1
# 0 18 1