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11L_2_54834

Structure Data

Name

11L_2_54834

Type Code

cqc

Spacegroup

P 21/m

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

21.237

UC volume (Å³)

376.708

avg. TD₁₀

218

Lattice Parameters

9.447

11.344

6.819

90.000

148.966

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_11L_2_54834_2D_bgbmin.cif
# energy = 0.705832
#FD = 21.24 T-atoms/1000 Angstroms^3

_cell_length_a           9.4468
_cell_length_b           11.3439
_cell_length_c           6.8185
_cell_angle_alpha        90.0000
_cell_angle_beta         148.9659
_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 0.23285 0.02101 0.41905
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.24860 0.13442 1.29222
O O_12_2 1.00617 -0.01249 0.31271
O O_12_3 0.48108 -0.07675 0.69616
Si Si2 0.20873 0.11967 0.99999
O O_22_1 0.13527 0.25000 0.82027

_iza_sc_Energy_eV_TO2 = 0.705832

_iza_sc_FrameworkDensity = 21.236561

_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 0.232853 0.021009 0.419049
EDGE 1 -0.232853 -0.021009 -0.419049
EDGE 1 0.208733 0.119671 -0.000010
EDGE 1 -0.208733 -0.119671 0.000010
EDGE 1 0.791267 -0.119671 1.000010
ATOM 2 4 0.208733 0.119671 0.999990
EDGE 2 0.208733 0.380329 0.999990
EDGE 2 0.232853 0.021009 1.419049
EDGE 2 -0.232853 -0.021009 0.580951
EDGE 2 0.767147 -0.021009 1.580951

#MMJT_TO_anneal_parms 21 9.446803723 11.343915845 6.818498396 2.599945491 0.232853423 0.021009341 0.419048818 0.208732539 0.119671063 0.999990295 0.248597384 0.134424806 1.292223741 1.006165764 -0.012492515 0.312705490 0.481079879 -0.076747333 0.696156675 0.135266785 0.820265854 0.705832453
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 10 1
# 0 14 1
# 1 18 1

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11L_2_54834

CIF file

CGD file