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164L_3_287009

Structure Data

Name

164L_3_287009

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

2.635

UC volume (Å³)

11385.912

avg. TD₁₀

222

Lattice Parameters

68.823

2.776

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 59
VS T1	4.4.4.4.30.0

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 1.021

data_164L_3_287009_2D_bgbmin.cif
# energy = 0.099029
#FD = 2.63 T-atoms/1000 Angstroms^3

_cell_length_a           68.8228
_cell_length_b           68.8228
_cell_length_c           2.7757
_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 0.22211 0.08959 0.98496
O O_11_1 0.23653 0.09439 1.48512
O O_11_2 0.21075 0.10537 0.98498
O O_12_1 0.20247 0.06349 0.98579
Si Si2 0.17550 0.04744 0.98762
O O_22_1 0.16567 0.05198 0.48741
O O_23_1 0.16967 0.02179 0.99339
Si Si3 0.17274 0.00000 1.00000
O O_33_1 0.18544 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.099029

_iza_sc_FrameworkDensity = 2.634805

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 59 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 59 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 59

loop_
_iza_sc_VertexSymbols
4.4.4.4.30.0
4.4.4.4.30.0
4.4.4.4.30.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.222107 0.089586 0.984961
EDGE 1 0.222107 0.089586 1.984961
EDGE 1 0.222107 0.132521 0.984961
EDGE 1 0.175503 0.047445 0.987617
EDGE 1 0.222107 0.089586 -0.015039
ATOM 2 4 0.175503 0.047445 0.987617
EDGE 2 0.175503 0.047445 1.987617
EDGE 2 0.172735 0.000000 1.000000
EDGE 2 0.222107 0.089586 0.984961
EDGE 2 0.175503 0.047445 -0.012383
ATOM 3 4 0.172735 0.000000 1.000000
EDGE 3 0.172735 0.000000 2.000000
EDGE 3 0.175503 0.047445 0.987617
EDGE 3 0.172735 0.000000 0.000000
EDGE 3 0.128058 -0.047445 1.012383

#MMJT_TO_anneal_parms 24 68.822802353 2.775731824 0.222107260 0.089585830 0.984961373 0.175502770 0.047444847 0.987616577 0.172735325 0.236529025 0.094394812 1.485119208 0.105372674 0.984980914 0.202467917 0.063487876 0.985793913 0.165673888 0.051975832 0.487413791 0.169669111 0.021785178 0.993386746 0.185436137 0.099029083
# Graph Descriptor
# 164
# 3
# 0 0 5 
# 6
# 0 1 0
# 0 48 0
# 0 0 1
# 1 1 1
# 1 0 2
# 2 1 2

Viewer

164L_3_287009

CIF file

CGD file