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2L_2_112876

Structure Data

Name

2L_2_112876

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.81

FD (T/1000 Å³)

33.323

UC volume (Å³)

120.037

avg. TD₁₀

565

Lattice Parameters

20.674

9.668

10.954

165.264

15.415

166.383

Topological Data

CS and VS

CS T1	1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170
VS T1	6.6.6.6_{2}.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_112876_2D_bgbmin.cif
# energy = 0.805444
#FD = 33.32 T-atoms/1000 Angstroms^3

_cell_length_a           20.6741
_cell_length_b           9.6681
_cell_length_c           10.9545
_cell_angle_alpha        165.2640
_cell_angle_beta         15.4151
_cell_angle_gamma        166.3828
_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 0.21593 0.25875 0.16079
O O_11_1 0.23413 -0.39597 0.55769
O O_12_1 0.06417 1.00555 0.64504
O O_12_2 0.48887 -0.03576 0.21238
Si Si2 0.26833 0.25158 0.61042
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 = 0.805444

_iza_sc_FrameworkDensity = 33.323104

_iza_sc_avgTD10 = 564.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170 
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.215925 0.258749 0.160791
EDGE 1 0.215925 1.258749 1.160791
EDGE 1 -0.268329 -0.251580 0.389582
EDGE 1 0.731671 1.748420 0.389582
EDGE 1 0.215925 -0.741251 -0.839209
ATOM 2 4 0.268329 0.251580 0.610418
EDGE 2 -0.268329 -0.251580 1.389582
EDGE 2 0.731671 -0.251580 -0.610418
EDGE 2 -0.215925 -0.258749 0.839209
EDGE 2 0.784075 1.741251 0.839209

#MMJT_TO_anneal_parms 21 20.674096972 9.668087008 10.954501142 2.884400492 0.269044436 2.903927910 0.215925215 0.258749227 0.160791092 0.268328959 0.251580181 0.610418033 0.234134100 -0.395967941 0.557694409 0.064172480 1.005548601 0.645041852 0.488872707 -0.035762862 0.212382739 0.805444425
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 10 1
# 0 25 1
# 1 11 1
# 1 18 1

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2L_2_112876

CIF file

CGD file