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11L_2_53232

Structure Data

Name

11L_2_53232

Type Code

cqe

Spacegroup

P 21/m

Energy (eV/TO₂)

0.85

FD (T/1000 Å³)

11.913

UC volume (Å³)

671.522

avg. TD₁₀

216

Lattice Parameters

6.602

21.375

7.748

90.000

142.109

90.000

Topological Data

CS and VS

CS T1	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
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_53232_2D_bgbmin.cif
# energy = 0.848593
#FD = 11.91 T-atoms/1000 Angstroms^3

_cell_length_a           6.6020
_cell_length_b           21.3747
_cell_length_c           7.7483
_cell_angle_alpha        90.0000
_cell_angle_beta         142.1094
_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 0.00000 0.00635 0.20765
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.18718 0.06871 0.43205
O O_12_2 -0.36993 0.03351 0.96596
O O_12_3 0.97284 -0.06326 0.29516
Si Si2 0.25196 0.05403 0.68042
O O_22_1 1.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.848593

_iza_sc_FrameworkDensity = 11.913262

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55 
1 4 7 13 15 18 26 26 29 39 37 40 52 48 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 0.000001 0.006347 0.207647
EDGE 1 -0.000001 -0.006347 -0.207647
EDGE 1 0.251957 0.054035 0.680418
EDGE 1 -0.748043 0.054035 -0.319582
EDGE 1 -0.251957 -0.054035 0.319582
ATOM 2 4 0.251957 0.054035 0.680418
EDGE 2 -0.251957 -0.054035 0.319582
EDGE 2 0.000001 0.006347 0.207647
EDGE 2 1.000001 0.006347 1.207647
EDGE 2 -0.000001 -0.006347 0.792353

#MMJT_TO_anneal_parms 19 6.602001986 21.374688581 7.748286167 2.480277503 0.000001302 0.006346712 0.207646642 0.251956879 0.054034848 0.680417957 0.187179200 0.068710241 0.432046545 -0.369927300 0.033507441 0.965955973 0.972841026 -0.063256374 0.295155451 0.848592680
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 8 1
# 0 10 1
# 1 10 1

Viewer

11L_2_53232

CIF file

CGD file