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164_3_195163 Dupes Run TOTOPOL

Structure Data

Name

164_3_195163

Type Code

LTL

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.756

UC volume (Å³)

2148.477

avg. TD₁₀

747

Lattice Parameters

18.236

7.460

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 46 69 98 131 162 187 211 246 300 370 445
VS T1	4.4.4.6.6.8
CS T2	1 4 10 21 35 49 66 89 117 150 190 237 283 321 359 406
VS T2	4.8_{3}.4.8_{3}.6.12

Topological Spheres data

D_i	D_f	D_sf
9.83	7.37	2.13

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_195163_bgbmin.cif
# energy = 0.005904
#FD = 16.76 T-atoms/1000 Angstroms^3

_cell_length_a           18.2358
_cell_length_b           18.2358
_cell_length_c           7.4602
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35835 0.09448 0.00000
O O_11_1 0.27618 0.00000 1.00000
O O_11_2 0.32749 0.16374 -0.00200
O O_12_1 0.41427 0.10696 0.17757
O O_13_1 0.41393 0.10532 0.82281
Si Si2 0.49970 0.16593 0.29024
O O_22_1 0.57379 0.14759 0.22507
O O_22_2 0.52954 0.26477 0.25731
O O_23_1 0.48113 0.14383 0.50067
Si Si3 0.49934 0.16555 0.71136
O O_33_1 0.57404 0.14809 0.77641
O O_33_2 0.52800 0.26400 0.74577

_iza_sc_Energy_eV_TO2 = 0.005904

_iza_sc_FrameworkDensity = 16.756189

_iza_sc_avgTD10 = 746.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 35 49 66 89 117 150 190 237 283 321 359 406 
1 4 9 17 29 46 69 98 131 162 187 211 246 300 370 445 
1 4 9 17 29 46 69 98 131 162 187 211 246 300 370 445

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.6.12
4.4.4.6.6.8
4.4.4.6.6.8

#MMJT_TO_anneal_parms 31 18.235753005 7.460178564 0.358345337 0.094483877 0.000003203 0.499701214 0.165929849 0.290241425 0.499342144 0.165549365 0.711360513 0.276179625 0.163742618 -0.002003928 0.414268403 0.106961589 0.177572120 0.413928111 0.105319364 0.822807719 0.147586640 0.225069989 0.264770971 0.257305691 0.481131419 0.143834532 0.500666656 0.148088588 0.776407325 0.263997907 0.745765352 0.005903729
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 9
# 0 18 0
# 0 48 0
# 0 0 1
# 0 2 2
# 1 45 1
# 1 48 1
# 1 0 2
# 2 45 2
# 2 48 2