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2L_2_431198

Structure Data

Name

2L_2_431198

Type Code

sql

Spacegroup

P -1

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

1.401

UC volume (Å³)

2854.593

avg. TD₁₀

222

Lattice Parameters

7.630

5.239

98.293

90.614

91.038

133.363

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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_2L_2_431198_2D_bgbmin.cif
# energy = 0.104874
#FD = 1.40 T-atoms/1000 Angstroms^3

_cell_length_a           7.6301
_cell_length_b           5.2389
_cell_length_c           98.2928
_cell_angle_alpha        90.6143
_cell_angle_beta         91.0376
_cell_angle_gamma        133.3632
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00598 0.25792 0.50963
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.23849 0.98474 0.48145
O O_12_2 0.26151 0.51526 0.51855
Si Si2 0.49403 0.24209 0.49037
O O_22_1 0.50000 1.00000 0.50000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.104874

_iza_sc_FrameworkDensity = 1.401250

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.005983 0.257921 0.509629
EDGE 1 -0.005983 -0.257921 0.490371
EDGE 1 -0.005983 0.742079 0.490371
EDGE 1 -0.494025 -0.242086 0.509629
EDGE 1 0.505975 0.757914 0.509629
ATOM 2 4 0.494025 0.242086 0.490371
EDGE 2 0.505975 -0.242086 0.509629
EDGE 2 0.505975 0.757914 0.509629
EDGE 2 -0.005983 -0.257921 0.490371
EDGE 2 0.994017 0.742079 0.490371

#MMJT_TO_anneal_parms 18 7.630089110 5.238910725 98.292794805 1.581518602 1.588906638 2.327627346 0.005983320 0.257920759 0.509628612 0.494025203 0.242085755 0.490371364 0.238488880 0.984739633 0.481454759 0.261514967 0.515258217 0.518545006 0.104874168
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 10 0
# 0 13 0
# 0 10 1
# 0 22 1
# 1 19 1
# 1 22 1

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2L_2_431198

CIF file

CGD file