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12L_2_92832

Structure Data

Name

12L_2_92832

Type Code

cqd

Spacegroup

C 2/m

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

14.411

UC volume (Å³)

1110.236

avg. TD₁₀

201

Lattice Parameters

30.582

9.736

23.183

90.000

9.256

90.000

Topological Data

CS and VS

CS T1	1 4 7 10 15 19 21 25 30 32 35 41 44 46 51 55
VS T1	3.4.4.8.0.0
CS T2	1 4 7 11 15 17 22 26 28 33 37 39 43 48 50 54
VS T2	3.4.3.8.0.0

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_12L_2_92832_2D_bgbmin.cif
# energy = 0.635529
#FD = 14.41 T-atoms/1000 Angstroms^3

_cell_length_a           30.5821
_cell_length_b           9.7361
_cell_length_c           23.1831
_cell_angle_alpha        90.0000
_cell_angle_beta         9.2556
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32014 0.16089 0.08031
O O_11_1 0.00000 0.20700 0.50000
O O_11_2 0.33740 0.00000 0.07446
O O_12_1 0.43691 0.17786 0.86029
O O_12_2 -0.00147 0.25587 0.89891
Si Si2 0.23832 0.15222 0.56657
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.14439 0.00000 0.66794

_iza_sc_Energy_eV_TO2 = 0.635529

_iza_sc_FrameworkDensity = 14.411367

_iza_sc_avgTD10 = 200.000

loop_
_iza_sc_CoordinationSequence
1 4 7 10 15 19 21 25 30 32 35 41 44 46 51 55 
1 4 7 11 15 17 22 26 28 33 37 39 43 48 50 54

loop_
_iza_sc_VertexSymbols
3.4.4.8.0.0
3.4.3.8.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.320139 0.160887 0.080307
EDGE 1 -0.320139 0.160887 0.919693
EDGE 1 0.320139 -0.160887 0.080307
EDGE 1 0.761684 0.152223 -0.566572
EDGE 1 0.738316 0.347777 -0.433428
ATOM 2 4 0.238316 0.152223 0.566572
EDGE 2 0.261684 0.347777 0.433428
EDGE 2 0.238316 -0.152223 0.566572
EDGE 2 0.679861 0.160887 -0.080307
EDGE 2 -0.179861 0.339113 1.080307

#MMJT_TO_anneal_parms 21 30.582116831 9.736087052 23.183066519 0.161540873 0.320138967 0.160886862 0.080307046 0.238316367 0.152222865 0.566571871 0.206995694 0.337404327 0.074455350 0.436911605 0.177856141 0.860288765 -0.001472289 0.255869785 0.898912627 0.144386297 0.667940057 0.635528583
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 4 0
# 0 18 0
# 0 6 1
# 0 23 1
# 1 16 1
# 1 18 1

Viewer

12L_2_92832

CIF file

CGD file