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2L_2_108367

Structure Data

Name

2L_2_108367

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

31.491

UC volume (Å³)

127.021

avg. TD₁₀

382

Lattice Parameters

12.829

8.198

8.332

158.885

153.383

40.270

Topological Data

CS and VS

CS T1	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.4.4.0.6_{2}.6_{2}
CS T2	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.8_{8}.4.8_{12}.4.8_{12}

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_108367_2D_bgbmin.cif
# energy = 0.466651
#FD = 31.49 T-atoms/1000 Angstroms^3

_cell_length_a           12.8290
_cell_length_b           8.1985
_cell_length_c           8.3316
_cell_angle_alpha        158.8852
_cell_angle_beta         153.3826
_cell_angle_gamma        40.2696
_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 0.20115 0.99839 0.02994
O O_11_1 0.26266 0.49412 0.69663
O O_12_1 0.35188 1.21798 1.27004
O O_12_2 0.10946 1.22036 0.63081
Si Si2 0.24795 0.99354 0.74050
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.466651

_iza_sc_FrameworkDensity = 31.491132

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.201154 0.998389 0.029940
EDGE 1 0.201154 1.998389 1.029940
EDGE 1 0.247950 0.993539 -0.259503
EDGE 1 -0.247950 1.006461 -0.740497
EDGE 1 0.201154 -0.001611 -0.970060
ATOM 2 4 0.247950 0.993539 0.740497
EDGE 2 -0.247950 0.006461 -0.740497
EDGE 2 0.752050 1.006461 1.259503
EDGE 2 0.201154 0.998389 1.029940
EDGE 2 -0.201154 1.001611 -0.029940

#MMJT_TO_anneal_parms 21 12.829007865 8.198487559 8.331559996 2.773070735 2.677030595 0.702837495 0.201153948 0.998388627 0.029940257 0.247949808 0.993539048 0.740497169 0.262661254 0.494117152 0.696634820 0.351876562 1.217975468 1.270040009 0.109458633 1.220355310 0.630814347 0.466650569
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 2 1
# 0 15 1
# 1 12 1
# 1 26 1

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2L_2_108367

CIF file

CGD file