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10L_2_8639

Structure Data

Name

10L_2_8639

Type Code

bew

Spacegroup

P 2/m

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

9.420

UC volume (Å³)

636.959

avg. TD₁₀

221

Lattice Parameters

10.935

25.767

5.378

90.000

155.142

90.000

Topological Data

CS and VS

CS T1	1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62
VS T1	3.3.6.6.0.0
CS T2	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T2	3.6.3.6.0.0

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_10L_2_8639_2D_bgbmin.cif
# energy = 0.705037
#FD = 9.42 T-atoms/1000 Angstroms^3

_cell_length_a           10.9350
_cell_length_b           25.7667
_cell_length_c           5.3777
_cell_angle_alpha        90.0000
_cell_angle_beta         155.1417
_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 0.03179 0.14637 0.82820
O O_11_1 0.00000 0.17383 0.50000
O O_11_2 0.00000 0.18682 1.00000
O O_12_1 0.37271 0.14086 0.51787
O O_12_2 0.19268 0.09305 0.54824
Si Si2 0.50000 0.11379 1.00000

_iza_sc_Energy_eV_TO2 = 0.705037

_iza_sc_FrameworkDensity = 9.419778

_iza_sc_avgTD10 = 220.333

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62

loop_
_iza_sc_VertexSymbols
3.6.3.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.031790 0.146369 0.828200
EDGE 1 -0.031790 0.146369 0.171800
EDGE 1 -0.031790 0.146369 1.171800
EDGE 1 0.500000 0.113789 2.000000
EDGE 1 -0.500000 0.113789 0.000000
ATOM 2 4 0.500000 0.113789 1.000000
EDGE 2 0.031790 0.146369 -0.171800
EDGE 2 -0.031790 0.146369 0.171800
EDGE 2 0.968210 0.146369 2.171800
EDGE 2 1.031790 0.146369 1.828200

#MMJT_TO_anneal_parms 16 10.934968106 25.766706010 5.377708371 2.707734072 0.031790426 0.146368738 0.828199844 0.113788946 0.173833726 0.186819616 0.372712385 0.140858753 0.517871750 0.192679092 0.093047187 0.548236364 0.705036818
# Graph Descriptor
# 10
# 2
# 0 6 
# 4
# 0 4 0
# 0 5 0
# 0 1 1
# 0 4 1

Viewer

10L_2_8639

CIF file

CGD file