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18L_2_5282

Structure Data

Name

18L_2_5282

Type Code

n/a

Spacegroup

P 21 21 2

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

32.508

UC volume (Å³)

184.573

avg. TD₁₀

379

Lattice Parameters

9.232

3.159

6.328

90.000

Topological Data

CS and VS

CS T1	1 4 10 18 24 34 38 50 52 66 66 82 80 98 94 114
VS T1	4.4.5.5.5_{2}.0
CS T2	1 4 11 17 25 34 43 51 59 66 74 81 89 96 104 111
VS T2	4.5_{2}.5.5_{2}.5.0

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_18L_2_5282_2D_bgbmin.cif
# energy = 0.495375
#FD = 32.51 T-atoms/1000 Angstroms^3

_cell_length_a           9.2316
_cell_length_b           3.1594
_cell_length_c           6.3283
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 2'
_symmetry_Int_Tables_number 18

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15218 0.25402 0.39035
O O_11_1 0.50000 0.00000 0.56349
O O_11_2 0.19476 0.00106 0.60343
O O_12_1 0.13761 0.01528 1.16030
Si Si2 0.50000 0.50000 0.00000
O O_22_1 0.00000 0.50000 0.88270

_iza_sc_Energy_eV_TO2 = 0.495375

_iza_sc_FrameworkDensity = 32.507635

_iza_sc_avgTD10 = 377.667

loop_
_iza_sc_CoordinationSequence
1 4 11 17 25 34 43 51 59 66 74 81 89 96 104 111 
1 4 10 18 24 34 38 50 52 66 66 82 80 98 94 114

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.5_{2}.5.0
4.4.5.5.5_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.152179 0.254017 0.390346
EDGE 1 -0.152179 0.745983 0.390346
EDGE 1 0.347821 0.754017 0.609654
EDGE 1 0.000000 0.000000 -0.000001
EDGE 1 0.347821 -0.245983 0.609654
ATOM 2 4 0.500000 0.500000 0.000001
EDGE 2 0.500000 -0.500000 0.000001
EDGE 2 0.347821 0.754017 -0.390346
EDGE 2 0.500000 1.500000 0.000001
EDGE 2 0.652179 0.245983 -0.390346

#MMJT_TO_anneal_parms 15 9.231645627 3.159383843 6.328260594 0.152178536 0.254017273 0.390346056 0.000000835 0.563490684 0.194758341 0.001063337 0.603434191 0.137609594 0.015276323 1.160300030 0.882699039 0.495374942
# Graph Descriptor
# 18
# 2
# 0 4 
# 4
# 0 6 0
# 0 16 0
# 0 18 1
# 1 9 1

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18L_2_5282

CIF file

CGD file