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147L_2_6037

Structure Data

Name

147L_2_6037

Type Code

fwe

Spacegroup

147

P -3

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

15.214

UC volume (Å³)

788.758

avg. TD₁₀

246

Lattice Parameters

9.307

10.514

90.000

120.000

Topological Data

CS and VS

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

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_147L_2_6037_2D_bgbmin.cif
# energy = 0.445245
#FD = 15.21 T-atoms/1000 Angstroms^3

_cell_length_a           9.3075
_cell_length_b           9.3075
_cell_length_c           10.5135
_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 0.38548 0.53130 0.17860
O O_11_1 0.19863 0.48659 0.23454
O O_12_1 0.40622 0.36654 0.18494
O O_12_2 0.60628 0.15080 -0.03789
Si Si2 0.36678 0.28519 0.03582
O O_22_1 0.30623 0.08606 0.03564

_iza_sc_Energy_eV_TO2 = 0.445245

_iza_sc_FrameworkDensity = 15.213774

_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 0.385484 0.531305 0.178596
EDGE 1 0.468695 0.854180 0.178596
EDGE 1 0.366777 0.285190 0.035823
EDGE 1 0.633223 0.714810 -0.035823
EDGE 1 0.145820 0.614516 0.178596
ATOM 2 4 0.366777 0.285190 0.035823
EDGE 2 0.285190 -0.081588 -0.035823
EDGE 2 0.385484 0.531305 0.178596
EDGE 2 0.614516 0.468695 -0.178596
EDGE 2 0.081588 0.366777 -0.035823

#MMJT_TO_anneal_parms 20 9.307522241 10.513456014 0.385484421 0.531304816 0.178595588 0.366777254 0.285189747 0.035823500 0.198633780 0.486585676 0.234540378 0.406219697 0.366540883 0.184935322 0.606281406 0.150797861 -0.037887979 0.306228150 0.086058809 0.035636789 0.445244513
# Graph Descriptor
# 147
# 2
# 0 0 
# 4
# 0 3 0
# 0 0 1
# 0 13 1
# 1 15 1

Viewer

147L_2_6037

CIF file

CGD file