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10L_2_13097

Structure Data

Name

10L_2_13097

Type Code

sql

Spacegroup

P 2/m

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

3.100

UC volume (Å³)

1290.251

avg. TD₁₀

222

Lattice Parameters

98.659

5.213

2.806

90.000

63.372

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_13097_2D_bgbmin.cif
# energy = 0.179252
#FD = 3.10 T-atoms/1000 Angstroms^3

_cell_length_a           98.6590
_cell_length_b           5.2133
_cell_length_c           2.8062
_cell_angle_alpha        90.0000
_cell_angle_beta         63.3720
_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 0.22398 0.00000 0.66236
O O_11_1 0.23380 0.00000 0.00772
O O_12_1 0.21327 0.24999 -0.16878
Si Si2 0.20255 0.50000 0.00000
O O_22_1 0.19274 0.50000 -0.34536

_iza_sc_Energy_eV_TO2 = 0.179252

_iza_sc_FrameworkDensity = 3.100184

_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 0.223982 0.000000 0.662357
EDGE 1 0.223982 0.000000 1.662357
EDGE 1 0.202553 0.500000 1.000000
EDGE 1 0.223982 0.000000 -0.337643
EDGE 1 0.202553 -0.500000 1.000000
ATOM 2 4 0.202553 0.500000 0.000000
EDGE 2 0.202553 0.500000 1.000000
EDGE 2 0.223982 0.000000 -0.337643
EDGE 2 0.202553 0.500000 -1.000000
EDGE 2 0.223982 1.000000 -0.337643

#MMJT_TO_anneal_parms 15 98.658958953 5.213280352 2.806200566 1.106050585 0.223982099 0.662356508 0.202553250 0.000000076 0.233795417 0.007721438 0.213267038 0.249991459 -0.168775042 0.192739698 -0.345362445 0.179251973
# Graph Descriptor
# 10
# 2
# 19 20 
# 3
# 0 1 0
# 0 1 1
# 1 1 1

Viewer

10L_2_13097

CIF file

CGD file