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11L_2_58561

Structure Data

Name

11L_2_58561

Type Code

cqc

Spacegroup

P 21/m

Energy (eV/TO₂)

0.74

FD (T/1000 Å³)

13.537

UC volume (Å³)

590.960

avg. TD₁₀

218

Lattice Parameters

14.686

12.884

11.208

90.000

16.180

90.000

Topological Data

CS and VS

CS T1	1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56
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_11L_2_58561_2D_bgbmin.cif
# energy = 0.744876
#FD = 13.54 T-atoms/1000 Angstroms^3

_cell_length_a           14.6856
_cell_length_b           12.8842
_cell_length_c           11.2084
_cell_angle_alpha        90.0000
_cell_angle_beta         16.1799
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28089 0.07552 0.12789
O O_11_1 1.00000 0.00000 0.50000
O O_12_1 0.43894 0.11119 0.05357
O O_12_2 -0.02717 0.14761 0.46826
O O_12_3 0.44980 -0.03261 0.86396
Si Si2 0.58406 0.13520 0.00084
O O_22_1 0.45851 0.25000 0.21102

_iza_sc_Energy_eV_TO2 = 0.744876

_iza_sc_FrameworkDensity = 13.537288

_iza_sc_avgTD10 = 217.500

loop_
_iza_sc_CoordinationSequence
1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65 
1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.280885 0.075521 0.127889
EDGE 1 -0.280885 -0.075521 0.872111
EDGE 1 0.584063 0.135198 0.000844
EDGE 1 -0.415937 0.135198 1.000844
EDGE 1 0.415937 -0.135198 -0.000844
ATOM 2 4 0.584063 0.135198 0.000844
EDGE 2 0.584063 0.364802 0.000844
EDGE 2 0.280885 0.075521 0.127889
EDGE 2 1.280885 0.075521 -0.872111
EDGE 2 0.719115 -0.075521 -0.127889

#MMJT_TO_anneal_parms 21 14.685626835 12.884215264 11.208360532 0.282392632 0.280885077 0.075520691 0.127889285 0.584062855 0.135198294 0.000844305 0.438939974 0.111187940 0.053574754 -0.027167530 0.147605893 0.468262186 0.449804245 -0.032613750 0.863959485 0.458507700 0.211021975 0.744875615
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 7 1
# 0 12 1
# 1 18 1

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11L_2_58561

CIF file

CGD file