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177_2_3581867 Dupes Run TOTOPOL

Structure Data

Name

177_2_3581867

Type Code

n/a

Spacegroup

177

P 6 2 2

Energy (eV/TO₂)

0.52

FD (T/1000 Å³)

33.333

UC volume (Å³)

720.005

avg. TD₁₀

1697

Lattice Parameters

13.199

4.772

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 29 53 89 146 221 305 382 473 604 734 853 998 1141
VS T1	6.6.6.6.6_{2}.8_{7}
CS T2	1 4 11 25 50 90 140 190 267 388 511 600 677 801 1005 1205
VS T2	4.6.6.6_{2}.6_{3}.8_{4}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_177_2_3581867_bgbmin.cif
# energy = 0.519626
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           13.1992
_cell_length_b           13.1992
_cell_length_c           4.7721
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6 2 2'
_symmetry_Int_Tables_number 177

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29449 0.21423 0.21206
O O_11_1 0.32181 0.00000 0.00000
O O_11_2 0.21965 0.00000 0.50000
O O_11_3 0.21593 0.10796 0.00000
O O_12_1 0.41578 0.19755 0.25265
Si Si2 0.48893 0.12049 0.29832
O O_22_1 0.40845 0.40845 0.50000
O O_22_2 0.55503 0.44497 0.00000
O O_22_3 0.59910 0.40090 0.50000

_iza_sc_Energy_eV_TO2 = 0.519626

_iza_sc_FrameworkDensity = 33.333323

_iza_sc_avgTD10 = 1696.000

loop_
_iza_sc_CoordinationSequence
1 4 12 29 53 89 146 221 305 382 473 604 734 853 998 1141 
1 4 11 25 50 90 140 190 267 388 511 600 677 801 1005 1205

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.8_{7}
4.6.6.6_{2}.6_{3}.8_{4}

#MMJT_TO_anneal_parms 17 13.199174792 4.772087921 0.294488089 0.214231550 0.212064880 0.488929334 0.120486871 0.298317328 0.321811777 0.219654193 0.107964354 0.415778778 0.197553439 0.252645213 0.408449806 0.444971234 0.400897002 0.519626284
# Graph Descriptor
# 177
# 2
# 0 0 
# 7
# 0 10 0
# 0 11 0
# 0 28 0
# 0 0 1
# 1 13 1
# 1 26 1
# 1 27 1