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147L_2_4452

Structure Data

Name

147L_2_4452

Type Code

fwe

Spacegroup

147

P -3

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

14.884

UC volume (Å³)

806.244

avg. TD₁₀

246

Lattice Parameters

9.106

11.227

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 12 20 24 23 30 42 42 37 48 64 60 51 66
VS T1	3.4.4.4.0.0
CS T2	1 4 9 13 16 22 30 32 32 40 50 50 48 58 70 68
VS T2	4.4.4.6.0.0

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_147L_2_4452_2D_bgbmin.cif
# energy = 0.477472
#FD = 14.88 T-atoms/1000 Angstroms^3

_cell_length_a           9.1063
_cell_length_b           9.1063
_cell_length_c           11.2267
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3'
_symmetry_Int_Tables_number 147

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.53164 0.39440 0.18341
O O_11_1 0.47363 0.19687 0.22991
O O_12_1 0.37184 0.42526 0.17422
O O_12_2 0.45346 -0.14886 -0.04927
Si Si2 0.29045 0.37543 0.03140
O O_22_1 0.30641 0.21778 -0.02949

_iza_sc_Energy_eV_TO2 = 0.477472

_iza_sc_FrameworkDensity = 14.883862

_iza_sc_avgTD10 = 245.500

loop_
_iza_sc_CoordinationSequence
1 4 7 12 20 24 23 30 42 42 37 48 64 60 51 66 
1 4 9 13 16 22 30 32 32 40 50 50 48 58 70 68

loop_
_iza_sc_VertexSymbols
3.4.4.4.0.0
4.4.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.531641 0.394397 0.183409
EDGE 1 0.605603 0.137244 0.183409
EDGE 1 0.290454 0.375435 0.031398
EDGE 1 0.709546 0.624565 -0.031398
EDGE 1 0.862756 0.468359 0.183409
ATOM 2 4 0.290454 0.375435 0.031398
EDGE 2 0.375435 0.084981 -0.031398
EDGE 2 0.531641 0.394397 0.183409
EDGE 2 0.468359 0.605603 -0.183409
EDGE 2 -0.084981 0.290454 -0.031398

#MMJT_TO_anneal_parms 20 9.106295867 11.226683058 0.531640857 0.394396649 0.183408711 0.290453855 0.375434533 0.031397631 0.473629446 0.196869451 0.229905427 0.371841868 0.425257353 0.174221440 0.453462771 -0.148864767 -0.049269837 0.306410406 0.217782899 -0.029491404 0.477472400
# Graph Descriptor
# 147
# 2
# 0 0 
# 4
# 0 2 0
# 0 0 1
# 0 13 1
# 1 15 1

Viewer

147L_2_4452

CIF file

CGD file