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30L_2_7993

Structure Data

Name

30L_2_7993

Type Code

kgm

Spacegroup

P n c 2

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

18.030

UC volume (Å³)

332.774

avg. TD₁₀

250

Lattice Parameters

8.483

7.334

5.349

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_7993_2D_bgbmin.cif
# energy = 0.180948
#FD = 18.03 T-atoms/1000 Angstroms^3

_cell_length_a           8.4828
_cell_length_b           7.3338
_cell_length_c           5.3491
_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 0.30612 0.29656 0.00000
O O_11_1 0.21088 0.20171 0.23268
O O_12_1 0.34908 0.50506 0.09744
O O_12_2 0.47061 0.31963 0.45562
Si Si2 0.50000 0.50000 0.28449

_iza_sc_Energy_eV_TO2 = 0.180948

_iza_sc_FrameworkDensity = 18.030336

_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 0.306122 0.296556 0.000000
EDGE 1 0.306122 0.203444 0.500000
EDGE 1 0.500000 0.500000 0.284493
EDGE 1 0.500000 0.000000 -0.215507
EDGE 1 0.306122 0.203444 -0.500000
ATOM 2 4 0.500000 0.500000 0.284493
EDGE 2 0.306122 0.296556 0.000000
EDGE 2 0.306122 0.203444 0.500000
EDGE 2 0.693878 0.703444 0.000000
EDGE 2 0.693878 0.796556 0.500000

#MMJT_TO_anneal_parms 15 8.482817887 7.333787107 5.349078772 0.306121731 0.296555951 0.284492791 0.210884929 0.201707876 0.232684222 0.349082796 0.505064896 0.097436264 0.470607946 0.319634476 0.455623680 0.180948150
# Graph Descriptor
# 30
# 2
# 0 5 
# 3
# 0 9 0
# 0 0 1
# 0 10 1

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30L_2_7993

CIF file

CGD file