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30L_2_10303

Structure Data

Name

30L_2_10303

Type Code

kgm

Spacegroup

P n c 2

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

18.268

UC volume (Å³)

328.452

avg. TD₁₀

250

Lattice Parameters

8.270

7.409

5.360

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_10303_2D_bgbmin.cif
# energy = 0.211161
#FD = 18.27 T-atoms/1000 Angstroms^3

_cell_length_a           8.2703
_cell_length_b           7.4093
_cell_length_c           5.3601
_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 0.30165 0.29480 0.00000
O O_11_1 0.20413 0.29887 0.26741
O O_12_1 0.47139 0.17996 0.04193
O O_12_2 0.34634 1.00200 0.39938
Si Si2 0.50000 1.00000 0.21059

_iza_sc_Energy_eV_TO2 = 0.211161

_iza_sc_FrameworkDensity = 18.267597

_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 0.301655 0.294803 0.000000
EDGE 1 0.301655 0.205197 0.500000
EDGE 1 0.500000 0.000000 0.210595
EDGE 1 0.500000 0.500000 -0.289405
EDGE 1 0.301655 0.205197 -0.500000
ATOM 2 4 0.500000 1.000000 0.210595
EDGE 2 0.301655 1.294803 0.000000
EDGE 2 0.301655 1.205197 0.500000
EDGE 2 0.698345 0.705197 0.000000
EDGE 2 0.698345 0.794803 0.500000

#MMJT_TO_anneal_parms 15 8.270320198 7.409263256 5.360094992 0.301654928 0.294802922 0.210594548 0.204126148 0.298871081 0.267413184 0.471386029 0.179961212 0.041931103 0.346341386 1.002001353 0.399377323 0.211160921
# Graph Descriptor
# 30
# 2
# 0 6 
# 3
# 0 9 0
# 0 2 1
# 0 12 1

Viewer

30L_2_10303

CIF file

CGD file