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2L_2_57421

Structure Data

Name

2L_2_57421

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.68

FD (T/1000 Å³)

33.265

UC volume (Å³)

120.250

avg. TD₁₀

505

Lattice Parameters

19.997

9.962

3.030

117.969

68.752

165.617

Topological Data

CS and VS

CS T1	1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146
VS T1	5.5.6.6.6_{2}.0
CS T2	1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146
VS T2	5.5.5.6_{2}.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_57421_2D_bgbmin.cif
# energy = 0.683116
#FD = 33.26 T-atoms/1000 Angstroms^3

_cell_length_a           19.9974
_cell_length_b           9.9624
_cell_length_c           3.0297
_cell_angle_alpha        117.9689
_cell_angle_beta         68.7521
_cell_angle_gamma        165.6166
_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 0.17925 0.01438 0.91234
O O_11_1 0.15487 -0.12539 1.25528
O O_12_1 0.07145 1.37219 -0.00483
O O_12_2 0.48482 -0.26651 1.20735
Si Si2 0.27687 0.66918 0.20036
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.683116

_iza_sc_FrameworkDensity = 33.264554

_iza_sc_avgTD10 = 504.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146 
1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146

loop_
_iza_sc_VertexSymbols
5.5.6.6.6_{2}.0
5.5.5.6_{2}.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.179245 0.014380 0.912340
EDGE 1 0.179245 0.014380 1.912340
EDGE 1 -0.276870 -0.669183 0.799644
EDGE 1 0.723130 1.330817 1.799644
EDGE 1 0.179245 0.014380 -0.087660
ATOM 2 4 0.276870 0.669183 0.200356
EDGE 2 -0.276870 -0.669183 -0.200356
EDGE 2 0.723130 1.330817 -0.200356
EDGE 2 -0.179245 -0.014380 0.087660
EDGE 2 0.820755 1.985620 1.087660

#MMJT_TO_anneal_parms 21 19.997393914 9.962408051 3.029668198 2.058945669 1.199949865 2.890555662 0.179245058 0.014380437 0.912339779 0.276870431 0.669182661 0.200355655 0.154868815 -0.125391787 1.255278647 0.071445421 1.372194870 -0.004827619 0.484816136 -0.266506015 1.207346156 0.683116293
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 10 1
# 0 26 1
# 1 9 1
# 1 24 1

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2L_2_57421

CIF file

CGD file