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2L_2_377614

Structure Data

Name

2L_2_377614

Type Code

sql

Spacegroup

P -1

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

31.486

UC volume (Å³)

127.041

avg. TD₁₀

222

Lattice Parameters

6.838

8.475

4.367

116.775

129.627

100.528

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_377614_2D_bgbmin.cif
# energy = 0.131895
#FD = 31.49 T-atoms/1000 Angstroms^3

_cell_length_a           6.8379
_cell_length_b           8.4752
_cell_length_c           4.3675
_cell_angle_alpha        116.7746
_cell_angle_beta         129.6268
_cell_angle_gamma        100.5276
_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 0.26990 0.01861 0.07134
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.50000 1.00000 0.50000
O O_12_1 -0.04679 1.21312 0.58495
O O_12_2 0.53350 0.28511 0.40332
Si Si2 0.22825 0.48049 0.92777
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.131895

_iza_sc_FrameworkDensity = 31.485749

_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 0.269904 0.018606 0.071345
EDGE 1 -0.269904 -0.018606 -0.071345
EDGE 1 0.730096 -0.018606 0.928655
EDGE 1 -0.228246 -0.480495 -0.927765
EDGE 1 0.771754 0.519505 1.072235
ATOM 2 4 0.228246 0.480495 0.927765
EDGE 2 -0.228246 0.519505 0.072235
EDGE 2 0.771754 0.519505 1.072235
EDGE 2 -0.269904 -0.018606 -0.071345
EDGE 2 0.730096 0.981394 1.928655

#MMJT_TO_anneal_parms 18 6.837940498 8.475178908 4.367527292 2.038101046 2.262414813 1.754538121 0.269904470 0.018606489 0.071344503 0.228245714 0.480494531 0.927765188 -0.046788185 1.213119549 0.584947119 0.533498455 0.285111415 0.403317039 0.131895494
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 19 0
# 0 9 1
# 0 23 1
# 1 13 1
# 1 23 1

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2L_2_377614

CIF file

CGD file