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2L_2_406691

Structure Data

Name

2L_2_406691

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

14.898

UC volume (Å³)

268.491

avg. TD₁₀

216

Lattice Parameters

8.906

7.152

9.984

151.039

66.441

119.135

Topological Data

CS and VS

CS T1	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T2	3.6.4.6.0.0

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_406691_2D_bgbmin.cif
# energy = 0.628122
#FD = 14.90 T-atoms/1000 Angstroms^3

_cell_length_a           8.9064
_cell_length_b           7.1525
_cell_length_c           9.9843
_cell_angle_alpha        151.0388
_cell_angle_beta         66.4411
_cell_angle_gamma        119.1345
_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 0.14929 0.15906 0.14426
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.07509 0.14706 0.31341
O O_12_2 0.19057 -0.25271 0.82374
O O_12_3 -0.16397 0.42423 0.68161
Si Si2 0.02479 0.33639 0.58598
O O_22_1 0.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.628122

_iza_sc_FrameworkDensity = 14.898118

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65 
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.149293 0.159062 0.144258
EDGE 1 -0.149293 -0.159062 -0.144258
EDGE 1 0.024792 0.336394 0.585978
EDGE 1 0.024792 -0.663606 -0.414022
EDGE 1 -0.024792 0.663606 0.414022
ATOM 2 4 0.024792 0.336394 0.585978
EDGE 2 -0.024792 -0.336394 0.414022
EDGE 2 0.149293 0.159062 0.144258
EDGE 2 0.149293 1.159062 1.144258
EDGE 2 -0.149293 0.840938 0.855742

#MMJT_TO_anneal_parms 21 8.906360094 7.152465721 9.984347859 2.636124076 1.159616550 2.079288488 0.149293042 0.159061504 0.144258000 0.024791873 0.336394289 0.585978042 0.075085543 0.147055052 0.313405503 0.190570985 -0.252714592 0.823740219 -0.163974130 0.424227495 0.681610055 0.628122377
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 8 1
# 0 13 1
# 1 10 1

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2L_2_406691

CIF file

CGD file