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17L_2_81763

Structure Data

Name

17L_2_81763

Type Code

bew

Spacegroup

P 2 2 21

Energy (eV/TO₂)

0.77

FD (T/1000 Å³)

25.765

UC volume (Å³)

232.877

avg. TD₁₀

221

Lattice Parameters

4.697

4.691

10.570

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_17L_2_81763_2D_bgbmin.cif
# energy = 0.768508
#FD = 25.76 T-atoms/1000 Angstroms^3

_cell_length_a           4.6966
_cell_length_b           4.6912
_cell_length_c           10.5696
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 21'
_symmetry_Int_Tables_number 17

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16574 0.00047 0.11605
O O_11_1 0.00000 -0.00124 0.25000
O O_11_2 -0.05945 0.00000 1.00000
O O_12_1 0.36356 0.27979 0.89873
O O_12_2 0.36245 0.28207 0.10184
Si Si2 0.49830 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.768508

_iza_sc_FrameworkDensity = 25.764549

_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 0.165741 0.000472 0.116046
EDGE 1 -0.165741 0.000472 0.383954
EDGE 1 0.165741 -0.000472 -0.116046
EDGE 1 0.501696 -0.500000 0.000000
EDGE 1 0.501696 0.500000 0.000000
ATOM 2 4 0.498304 0.500000 0.500000
EDGE 2 0.834259 -0.000472 0.616046
EDGE 2 0.834259 0.999528 0.616046
EDGE 2 0.834259 1.000472 0.383954
EDGE 2 0.834259 0.000472 0.383954

#MMJT_TO_anneal_parms 15 4.696576033 4.691237376 10.569633635 0.165740848 0.000471796 0.116046095 0.498303914 -0.001240457 -0.059447453 0.363555372 0.279794385 0.898731989 0.362452963 0.282074332 0.101837472 0.768507913
# Graph Descriptor
# 17
# 2
# 0 9 
# 4
# 0 11 0
# 0 15 0
# 0 8 1
# 0 10 1

Viewer

17L_2_81763

CIF file

CGD file