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11L_2_53037

Structure Data

Name

11L_2_53037

Type Code

cqe

Spacegroup

P 21/m

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

13.342

UC volume (Å³)

599.589

avg. TD₁₀

216

Lattice Parameters

7.134

17.898

5.024

90.000

69.159

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 15 18 26 26 29 39 37 40 52 48 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_53037_2D_bgbmin.cif
# energy = 0.619462
#FD = 13.34 T-atoms/1000 Angstroms^3

_cell_length_a           7.1343
_cell_length_b           17.8981
_cell_length_c           5.0244
_cell_angle_alpha        90.0000
_cell_angle_beta         69.1586
_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 0.08576 0.06491 0.11505
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.24440 0.03329 0.25119
O O_12_2 0.18173 0.08471 0.77661
O O_12_3 0.85429 0.06949 0.33497
Si Si2 0.26505 0.01203 0.55282
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.619462

_iza_sc_FrameworkDensity = 13.342420

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65 
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.085756 0.064913 0.115055
EDGE 1 -0.085756 -0.064913 -0.115055
EDGE 1 0.265045 0.012030 0.552819
EDGE 1 0.265045 0.012030 -0.447181
EDGE 1 -0.265045 -0.012030 0.447181
ATOM 2 4 0.265045 0.012030 0.552819
EDGE 2 0.734955 -0.012030 0.447181
EDGE 2 0.085756 0.064913 0.115055
EDGE 2 0.085756 0.064913 1.115055
EDGE 2 -0.085756 -0.064913 0.884945

#MMJT_TO_anneal_parms 19 7.134341676 17.898066989 5.024397212 1.207045743 0.085755734 0.064912550 0.115054572 0.265045351 0.012029912 0.552818565 0.244401706 0.033292615 0.251194680 0.181730171 0.084711576 0.776607835 0.854292091 0.069489440 0.334974130 0.619462218
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 2 1
# 0 10 1
# 1 13 1

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11L_2_53037

CIF file

CGD file