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147L_2_4472

Structure Data

Name

147L_2_4472

Type Code

kgm

Spacegroup

147

P -3

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

17.793

UC volume (Å³)

674.435

avg. TD₁₀

250

Lattice Parameters

9.359

8.891

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62
VS T1	3.3.6.6.0.0

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_4472_2D_bgbmin.cif
# energy = 0.792749
#FD = 17.79 T-atoms/1000 Angstroms^3

_cell_length_a           9.3590
_cell_length_b           9.3590
_cell_length_c           8.8910
_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 0.49651 0.33658 0.20599
O O_11_1 0.49637 0.16956 0.26390
O O_12_1 0.48949 0.26335 0.05295
O O_12_2 0.36049 0.02103 -0.15333
Si Si2 0.32304 0.10467 0.00000
O O_22_1 0.18782 -0.04555 0.09777

_iza_sc_Energy_eV_TO2 = 0.792749

_iza_sc_FrameworkDensity = 17.792647

_iza_sc_avgTD10 = 249.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62 
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62

loop_
_iza_sc_VertexSymbols
3.3.6.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.496508 0.336584 0.205989
EDGE 1 0.663416 0.159924 0.205989
EDGE 1 0.323041 0.104667 0.000002
EDGE 1 0.218374 0.323041 -0.000002
EDGE 1 0.840076 0.503492 0.205989
ATOM 2 4 0.323041 0.104667 0.000002
EDGE 2 0.104667 -0.218374 -0.000002
EDGE 2 0.496508 0.336584 0.205989
EDGE 2 0.336584 -0.159924 -0.205989
EDGE 2 0.218374 0.323041 -0.000002

#MMJT_TO_anneal_parms 20 9.359020184 8.890972980 0.496507795 0.336583726 0.205988678 0.323040819 0.104667192 0.000001858 0.496374563 0.169556474 0.263903383 0.489493889 0.263345695 0.052950553 0.360487733 0.021027687 -0.153329261 0.187819363 -0.045552660 0.097773410 0.792749145
# Graph Descriptor
# 147
# 2
# 0 0 
# 4
# 0 2 0
# 0 0 1
# 0 19 1
# 1 15 1

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147L_2_4472

CIF file

CGD file