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10L_2_13261

Structure Data

Name

10L_2_13261

Type Code

sql

Spacegroup

P 2/m

Energy (eV/TO₂)

0.17

FD (T/1000 Å³)

7.487

UC volume (Å³)

534.269

avg. TD₁₀

222

Lattice Parameters

45.055

2.801

21.460

90.000

168.624

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_13261_2D_bgbmin.cif
# energy = 0.168959
#FD = 7.49 T-atoms/1000 Angstroms^3

_cell_length_a           45.0554
_cell_length_b           2.8015
_cell_length_c           21.4599
_cell_angle_alpha        90.0000
_cell_angle_beta         168.6244
_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 0.17514 0.50000 0.34027
O O_11_1 0.00000 0.50000 1.00000
O O_11_2 0.20928 0.00000 0.37208
O O_12_1 0.28067 0.50000 -0.38036
Si Si2 0.46410 0.50000 0.00016
O O_22_1 0.50000 0.50000 1.00000
O O_22_2 0.50216 0.00000 0.11304

_iza_sc_Energy_eV_TO2 = 0.168959

_iza_sc_FrameworkDensity = 7.486964

_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 0.175139 0.500000 0.340268
EDGE 1 -0.175139 0.500000 -0.340268
EDGE 1 0.175139 -0.500000 0.340268
EDGE 1 0.464104 0.500000 1.000157
EDGE 1 0.175139 1.500000 0.340268
ATOM 2 4 0.464104 0.500000 0.000157
EDGE 2 0.535896 0.500000 -0.000157
EDGE 2 0.464104 -0.500000 0.000157
EDGE 2 0.175139 0.500000 -0.659732
EDGE 2 0.464104 1.500000 0.000157

#MMJT_TO_anneal_parms 14 45.055377305 2.801479527 21.459868085 2.943051702 0.175139059 0.340267917 0.464103616 0.000157108 0.209283880 0.372081455 0.280672077 -0.380364444 0.502161188 0.113036939 0.168958782
# Graph Descriptor
# 10
# 2
# 20 20 
# 5
# 0 3 0
# 0 21 0
# 0 1 1
# 1 6 1
# 1 21 1

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10L_2_13261

CIF file

CGD file