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10L_2_9676

Structure Data

Name

10L_2_9676

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

12.057

UC volume (Å³)

497.623

avg. TD₁₀

110

Lattice Parameters

10.761

16.019

2.892

90.000

93.361

90.000

Topological Data

CS and VS

CS T1	1 4 9 12 12 12 12 12 12 12 12 12 12 12 12 12
VS T1	4.5.4.5_{2}.4.0
CS T2	1 4 10 10 10 12 12 12 12 12 12 12 12 12 12 12
VS T2	4.5_{3}.4.5_{3}.5_{2}.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_9676_1D_bgbmin.cif
# energy = 0.665882
#FD = 12.06 T-atoms/1000 Angstroms^3

_cell_length_a           10.7614
_cell_length_b           16.0192
_cell_length_c           2.8916
_cell_angle_alpha        90.0000
_cell_angle_beta         93.3612
_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 0.15028 0.31586 0.00462
O O_11_1 0.19893 0.27486 0.51525
O O_11_2 0.00000 0.31165 1.00000
O O_12_1 0.19036 0.41344 0.98441
Si Si2 0.12674 0.50000 0.79829
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.665882

_iza_sc_FrameworkDensity = 12.057463

_iza_sc_avgTD10 = 109.000

loop_
_iza_sc_CoordinationSequence
1 4 9 12 12 12 12 12 12 12 12 12 12 12 12 12 
1 4 10 10 10 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
4.5.4.5_{2}.4.0
4.5_{3}.4.5_{3}.5_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.150276 0.315863 0.004622
EDGE 1 0.150276 0.315863 1.004622
EDGE 1 -0.150276 0.315863 -0.004622
EDGE 1 0.126736 0.500000 -0.201710
EDGE 1 0.150276 0.315863 -0.995378
ATOM 2 4 0.126736 0.500000 0.798290
EDGE 2 -0.126736 0.500000 0.201710
EDGE 2 -0.126736 0.500000 1.201710
EDGE 2 0.150276 0.315863 1.004622
EDGE 2 0.150276 0.684137 1.004622

#MMJT_TO_anneal_parms 16 10.761351891 16.019243139 2.891573540 1.629461010 0.150275506 0.315863278 0.004621717 0.126736380 0.798289775 0.198926562 0.274855036 0.515247473 0.311646199 0.190356633 0.413443361 0.984409888 0.665881518
# Graph Descriptor
# 10
# 2
# 0 20 
# 5
# 0 1 0
# 0 3 0
# 0 2 1
# 1 4 1
# 1 5 1

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10L_2_9676

CIF file

CGD file