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10L_2_13249

Structure Data

Name

10L_2_13249

Type Code

sql

Spacegroup

P 2/m

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

6.130

UC volume (Å³)

652.513

avg. TD₁₀

222

Lattice Parameters

5.229

5.585

25.153

90.000

62.643

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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_10L_2_13249_2D_bgbmin.cif
# energy = 0.131063
#FD = 6.13 T-atoms/1000 Angstroms^3

_cell_length_a           5.2294
_cell_length_b           5.5854
_cell_length_c           25.1531
_cell_angle_alpha        90.0000
_cell_angle_beta         62.6430
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34389 0.00000 0.45752
O O_11_1 0.00000 0.00000 0.50000
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.42845 0.24999 0.41926
Si Si2 0.34390 0.50000 0.45751
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.131063

_iza_sc_FrameworkDensity = 6.130136

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.343894 0.000000 0.457516
EDGE 1 -0.343894 0.000000 0.542484
EDGE 1 0.656106 0.000000 0.542484
EDGE 1 0.343897 0.500000 0.457515
EDGE 1 0.343897 -0.500000 0.457515
ATOM 2 4 0.343897 0.500000 0.457515
EDGE 2 -0.343897 0.500000 0.542485
EDGE 2 0.656103 0.500000 0.542485
EDGE 2 0.343894 0.000000 0.457516
EDGE 2 0.343894 1.000000 0.457516

#MMJT_TO_anneal_parms 11 5.229440952 5.585374742 25.153060589 1.093326517 0.343893663 0.457516490 0.343896632 0.457514604 0.428445290 0.249992634 0.419261803 0.131063407
# Graph Descriptor
# 10
# 2
# 19 20 
# 5
# 0 4 0
# 0 7 0
# 0 0 1
# 1 4 1
# 1 7 1

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10L_2_13249

CIF file

CGD file