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2L_2_105421

Structure Data

Name

2L_2_105421

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.85

FD (T/1000 Å³)

31.425

UC volume (Å³)

127.287

avg. TD₁₀

383

Lattice Parameters

16.273

6.976

4.972

159.503

126.789

43.316

Topological Data

CS and VS

CS T1	1 4 8 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	3.3.6_{2}.0.0.0
CS T2	1 4 10 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	3.0.6.6.6.6

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_2L_2_105421_2D_bgbmin.cif
# energy = 0.846980
#FD = 31.42 T-atoms/1000 Angstroms^3

_cell_length_a           16.2725
_cell_length_b           6.9755
_cell_length_c           4.9718
_cell_angle_alpha        159.5029
_cell_angle_beta         126.7888
_cell_angle_gamma        43.3157
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31720 0.02816 0.61142
O O_11_1 0.39487 -0.71443 0.94780
O O_12_1 0.20293 0.45005 1.14781
O O_12_2 0.20614 -0.67790 0.56002
Si Si2 0.10301 0.18312 0.53623
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.00000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.846980

_iza_sc_FrameworkDensity = 31.424867

_iza_sc_avgTD10 = 382.000

loop_
_iza_sc_CoordinationSequence
1 4 8 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 10 18 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
3.3.6_{2}.0.0.0
3.0.6.6.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.317199 0.028160 0.611417
EDGE 1 0.317199 1.028160 1.611417
EDGE 1 0.103010 0.183118 0.536227
EDGE 1 0.103010 1.183118 1.536227
EDGE 1 0.317199 -0.971840 -0.388583
ATOM 2 4 0.103010 0.183118 0.536227
EDGE 2 -0.103010 0.816882 0.463773
EDGE 2 -0.103010 0.816882 1.463773
EDGE 2 0.317199 0.028160 0.611417
EDGE 2 0.317199 -0.971840 -0.388583

#MMJT_TO_anneal_parms 21 16.272501528 6.975534405 4.971817755 2.783850575 2.212881647 0.756001735 0.317199478 0.028160009 0.611416667 0.103009632 0.183118384 0.536227032 0.394865747 -0.714425554 0.947796368 0.202931088 0.450047917 1.147811746 0.206137442 -0.677895928 0.560016086 0.846980370
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 0 1
# 0 4 1
# 1 13 1
# 1 14 1

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2L_2_105421

CIF file

CGD file