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2L_2_112878

Structure Data

Name

2L_2_112878

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.69

FD (T/1000 Å³)

32.165

UC volume (Å³)

124.361

avg. TD₁₀

505

Lattice Parameters

18.657

9.021

9.526

161.440

20.884

165.588

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_112878_2D_bgbmin.cif
# energy = 0.688346
#FD = 32.16 T-atoms/1000 Angstroms^3

_cell_length_a           18.6574
_cell_length_b           9.0213
_cell_length_c           9.5263
_cell_angle_alpha        161.4401
_cell_angle_beta         20.8835
_cell_angle_gamma        165.5876
_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 0.24547 0.40900 0.25078
O O_11_1 0.24146 -0.18741 0.75053
O O_12_1 0.02957 0.85947 0.57662
O O_12_2 0.52838 -0.08889 0.08133
Si Si2 0.25115 0.36379 0.74915
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.688346

_iza_sc_FrameworkDensity = 32.164546

_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 0.245471 0.408995 0.250783
EDGE 1 0.245471 1.408995 1.250783
EDGE 1 -0.251148 -0.363787 0.250853
EDGE 1 0.748852 1.636213 0.250853
EDGE 1 0.245471 -0.591005 -0.749217
ATOM 2 4 0.251148 0.363787 0.749147
EDGE 2 -0.251148 -0.363787 1.250853
EDGE 2 0.748852 0.636213 0.250853
EDGE 2 -0.245471 -0.408995 0.749217
EDGE 2 0.754529 1.591005 0.749217

#MMJT_TO_anneal_parms 21 18.657364698 9.021339642 9.526263966 2.817661693 0.364486401 2.890048822 0.245470926 0.408995170 0.250783064 0.251147981 0.363786862 0.749147025 0.241464922 -0.187413468 0.750529147 0.029572437 0.859466176 0.576621264 0.528377599 -0.088885482 0.081333302 0.688345667
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 10 1
# 0 25 1
# 1 11 1
# 1 22 1

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2L_2_112878

CIF file

CGD file