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11L_2_11406

Structure Data

Name

11L_2_11406

Type Code

n/a

Spacegroup

P 21/m

Energy (eV/TO₂)

0.11

FD (T/1000 Å³)

11.034

UC volume (Å³)

725.008

avg. TD₁₀

Lattice Parameters

10.965

24.194

2.779

90.000

79.594

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_11406_1D_bgbmin.cif
# energy = 0.107621
#FD = 11.03 T-atoms/1000 Angstroms^3

_cell_length_a           10.9652
_cell_length_b           24.1937
_cell_length_c           2.7786
_cell_angle_alpha        90.0000
_cell_angle_beta         79.5942
_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 0.20817 0.00000 0.35154
O O_11_1 0.28920 0.00091 0.79387
O O_12_1 0.11875 0.05292 0.41414
O O_12_2 1.12434 -0.05547 0.41128
Si Si2 0.00001 0.09283 0.49765
O O_22_1 0.00199 0.12898 -0.00414

_iza_sc_Energy_eV_TO2 = 0.107621

_iza_sc_FrameworkDensity = 11.034426

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.208170 0.000000 0.351545
EDGE 1 0.208170 0.000000 1.351545
EDGE 1 0.000008 0.092830 0.497650
EDGE 1 -0.000008 -0.092830 0.502350
EDGE 1 0.208170 0.000000 -0.648455
ATOM 2 4 0.000008 0.092830 0.497650
EDGE 2 0.000008 0.092830 1.497650
EDGE 2 0.208170 0.000000 0.351545
EDGE 2 -0.208170 -0.000000 0.648455
EDGE 2 0.000008 0.092830 -0.502350

#MMJT_TO_anneal_parms 22 10.965155069 24.193747369 2.778590162 1.389180446 0.208169946 0.000000248 0.351544941 0.000007539 0.092830347 0.497650029 0.289201915 0.000908601 0.793874338 0.118752268 0.052919648 0.414139209 1.124335944 -0.055469899 0.411278893 0.001992721 0.128983165 -0.004137556 0.107620958
# Graph Descriptor
# 11
# 2
# 0 0 
# 4
# 0 1 0
# 0 0 1
# 0 10 1
# 1 1 1

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11L_2_11406

CIF file

CGD file