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2L_2_50471

Structure Data

Name

2L_2_50471

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

32.391

UC volume (Å³)

123.494

avg. TD₁₀

382

Lattice Parameters

16.896

8.946

3.017

119.091

58.311

161.427

Topological Data

CS and VS

CS T1	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.8_{8}.4.8_{12}.4.8_{12}
CS T2	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.4.4.0.6_{2}.6_{2}

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_50471_2D_bgbmin.cif
# energy = 0.469797
#FD = 32.39 T-atoms/1000 Angstroms^3

_cell_length_a           16.8965
_cell_length_b           8.9459
_cell_length_c           3.0174
_cell_angle_alpha        119.0910
_cell_angle_beta         58.3108
_cell_angle_gamma        161.4274
_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 0.18255 0.02497 0.99415
O O_11_1 0.23251 0.01459 1.33053
O O_12_1 0.34363 0.48027 1.19969
O O_12_2 0.12262 1.44870 -0.19962
Si Si2 0.25130 0.50115 0.74160
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.469797

_iza_sc_FrameworkDensity = 32.390630

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.182555 0.024966 0.994150
EDGE 1 0.182555 0.024966 1.994150
EDGE 1 0.251297 0.501150 1.741595
EDGE 1 -0.251297 -0.501150 1.258405
EDGE 1 0.182555 0.024966 -0.005850
ATOM 2 4 0.251297 0.501150 0.741595
EDGE 2 -0.251297 -0.501150 1.258405
EDGE 2 0.748703 1.498850 1.258405
EDGE 2 0.182555 0.024966 -0.005850
EDGE 2 -0.182555 -0.024966 1.005850

#MMJT_TO_anneal_parms 21 16.896473411 8.945870661 3.017372351 2.078530178 1.017714605 2.817438995 0.182554604 0.024965926 0.994149724 0.251296914 0.501150262 0.741595041 0.232507143 0.014592196 1.330525377 0.343634317 0.480266526 1.199692599 0.122617217 1.448697657 -0.199619020 0.469796877
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 1 1
# 0 11 1
# 1 11 1
# 1 26 1

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2L_2_50471

CIF file

CGD file