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17L_2_61149

Structure Data

Name

17L_2_61149

Type Code

cqc

Spacegroup

P 2 2 21

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

20.347

UC volume (Å³)

393.178

avg. TD₁₀

218

Lattice Parameters

8.111

5.151

9.411

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65
VS T2	3.4.3.6.0.0

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_17L_2_61149_2D_bgbmin.cif
# energy = 0.269157
#FD = 20.35 T-atoms/1000 Angstroms^3

_cell_length_a           8.1115
_cell_length_b           5.1507
_cell_length_c           9.4107
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 21'
_symmetry_Int_Tables_number 17

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15990 0.32253 0.16598
O O_11_1 0.00000 0.43255 0.25000
O O_12_1 0.11151 0.24948 1.00217
O O_12_2 0.21123 0.03749 0.22779
O O_12_3 0.31146 0.45727 0.83369
Si Si2 0.26321 0.16851 0.89727
O O_22_1 0.39137 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.269157

_iza_sc_FrameworkDensity = 20.347123

_iza_sc_avgTD10 = 217.500

loop_
_iza_sc_CoordinationSequence
1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56 
1 4 7 13 16 17 27 27 28 40 38 40 52 50 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 0.159900 0.322529 0.165980
EDGE 1 -0.159900 0.322529 0.334020
EDGE 1 0.263215 0.168513 -0.102731
EDGE 1 0.263215 -0.168513 0.102731
EDGE 1 0.263215 0.831487 0.102731
ATOM 2 4 0.263215 0.168513 0.897269
EDGE 2 0.263215 -0.168513 1.102731
EDGE 2 0.159900 0.322529 1.165980
EDGE 2 0.159900 -0.322529 0.834020
EDGE 2 0.159900 0.677471 0.834020

#MMJT_TO_anneal_parms 20 8.111464961 5.150715399 9.410661037 0.159899855 0.322528999 0.165979910 0.263214622 0.168513334 0.897269215 0.432554916 0.111507660 0.249475718 1.002167420 0.211231720 0.037487241 0.227785303 0.311462786 0.457266279 0.833687747 0.391366539 0.269156994
# Graph Descriptor
# 17
# 2
# 0 0 
# 5
# 0 11 0
# 0 2 1
# 0 16 1
# 0 19 1
# 1 17 1

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17L_2_61149

CIF file

CGD file