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2L_2_406662

Structure Data

Name

2L_2_406662

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.61

FD (T/1000 Å³)

13.343

UC volume (Å³)

299.794

avg. TD₁₀

216

Lattice Parameters

28.304

10.485

11.236

26.735

154.796

167.751

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_406662_2D_bgbmin.cif
# energy = 0.607360
#FD = 13.34 T-atoms/1000 Angstroms^3

_cell_length_a           28.3043
_cell_length_b           10.4848
_cell_length_c           11.2361
_cell_angle_alpha        26.7354
_cell_angle_beta         154.7961
_cell_angle_gamma        167.7511
_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 0.21621 0.60154 0.07138
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.15858 0.38920 0.26542
O O_12_2 0.21434 -0.06175 0.77289
O O_12_3 0.46539 0.03638 0.21723
Si Si2 0.30849 0.45801 0.59873
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.607360

_iza_sc_FrameworkDensity = 13.342638

_iza_sc_avgTD10 = 215.000

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

loop_
_iza_sc_VertexSymbols
3.6.4.6.0.0
3.4.3.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.216206 0.601541 0.071379
EDGE 1 -0.216206 -0.601541 -0.071379
EDGE 1 0.308489 0.458008 0.598728
EDGE 1 0.308489 1.458008 -0.401272
EDGE 1 0.691511 1.541992 0.401272
ATOM 2 4 0.308489 0.458008 0.598728
EDGE 2 0.691511 1.541992 0.401272
EDGE 2 0.216206 0.601541 0.071379
EDGE 2 0.216206 -0.398459 1.071379
EDGE 2 0.783794 1.398459 0.928621

#MMJT_TO_anneal_parms 21 28.304278642 10.484762184 11.236061929 0.466621311 2.701702149 2.927809335 0.216206451 0.601540969 0.071379341 0.308489102 0.458008061 0.598727884 0.158583614 0.389198731 0.265423798 0.214335385 -0.061750599 0.772887340 0.465389458 0.036375518 0.217227680 0.607360169
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 5 1
# 0 25 1
# 1 25 1

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2L_2_406662

CIF file

CGD file