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10L_2_10078

Structure Data

Name

10L_2_10078

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

23.519

UC volume (Å³)

255.109

avg. TD₁₀

414

Lattice Parameters

16.569

7.366

2.910

90.000

45.914

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 30 38 46 54 62 70 78 86 94 102 110 118
VS T1	4.5.4.5.8_{2}.0
CS T2	1 4 12 20 28 38 46 54 62 70 78 86 94 102 110 118
VS T2	5.5.5.5.5_{2}.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_10L_2_10078_2D_bgbmin.cif
# energy = 0.634001
#FD = 23.52 T-atoms/1000 Angstroms^3

_cell_length_a           16.5687
_cell_length_b           7.3656
_cell_length_c           2.9102
_cell_angle_alpha        90.0000
_cell_angle_beta         45.9144
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30395 0.21729 0.55146
O O_11_1 0.36535 0.27156 0.80884
O O_11_2 0.28548 0.00000 0.62572
O O_12_1 0.18057 0.30903 1.03792
Si Si2 0.11336 0.50000 0.30164
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.634001

_iza_sc_FrameworkDensity = 23.518909

_iza_sc_avgTD10 = 413.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 30 38 46 54 62 70 78 86 94 102 110 118 
1 4 12 20 28 38 46 54 62 70 78 86 94 102 110 118

loop_
_iza_sc_VertexSymbols
4.5.4.5.8_{2}.0
5.5.5.5.5_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.303949 0.217294 0.551459
EDGE 1 0.303949 0.217294 1.551459
EDGE 1 0.303949 -0.217294 0.551459
EDGE 1 0.113360 0.500000 1.301636
EDGE 1 0.303949 0.217294 -0.448541
ATOM 2 4 0.113360 0.500000 0.301636
EDGE 2 -0.113360 0.500000 0.698364
EDGE 2 -0.113360 0.500000 1.698364
EDGE 2 0.303949 0.217294 -0.448541
EDGE 2 0.303949 0.782706 -0.448541

#MMJT_TO_anneal_parms 17 16.568674329 7.365632712 2.910248243 0.801356600 0.303948972 0.217293719 0.551459304 0.113359516 0.301636225 0.365348782 0.271561045 0.808836575 0.285480708 0.625715084 0.180570922 0.309034804 1.037916201 0.634000811
# Graph Descriptor
# 10
# 2
# 0 20 
# 5
# 0 1 0
# 0 21 0
# 0 1 1
# 1 4 1
# 1 5 1

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10L_2_10078

CIF file

CGD file