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30L_2_10358

Structure Data

Name

30L_2_10358

Type Code

kgm

Spacegroup

P n c 2

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

16.686

UC volume (Å³)

359.584

avg. TD₁₀

250

Lattice Parameters

9.053

7.434

5.344

90.000

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_30L_2_10358_2D_bgbmin.cif
# energy = 0.198583
#FD = 16.69 T-atoms/1000 Angstroms^3

_cell_length_a           9.0526
_cell_length_b           7.4335
_cell_length_c           5.3436
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n c 2'
_symmetry_Int_Tables_number 30

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31872 0.70496 0.00000
O O_11_1 0.22964 0.70085 0.26786
O O_12_1 0.47750 0.81958 0.04120
O O_12_2 0.35921 0.99717 0.39869
Si Si2 0.50000 1.00000 0.21023

_iza_sc_Energy_eV_TO2 = 0.198583

_iza_sc_FrameworkDensity = 16.685930

_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 0.318720 0.704959 0.000000
EDGE 1 0.318720 0.795041 0.500000
EDGE 1 0.500000 1.000000 0.210234
EDGE 1 0.500000 0.500000 -0.289766
EDGE 1 0.318720 0.795041 -0.500000
ATOM 2 4 0.500000 1.000000 0.210234
EDGE 2 0.318720 0.704959 0.000000
EDGE 2 0.318720 0.795041 0.500000
EDGE 2 0.681280 1.295041 0.000000
EDGE 2 0.681280 1.204959 0.500000

#MMJT_TO_anneal_parms 15 9.052634461 7.433519943 5.343567912 0.318720180 0.704959146 0.210233537 0.229642345 0.700845176 0.267863894 0.477504194 0.819577032 0.041195373 0.359211738 0.997166795 0.398685917 0.198582579
# Graph Descriptor
# 30
# 2
# 0 6 
# 3
# 0 11 0
# 0 0 1
# 0 12 1

Viewer

30L_2_10358

CIF file

CGD file