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2L_2_108106

Structure Data

Name

2L_2_108106

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.49

FD (T/1000 Å³)

32.931

UC volume (Å³)

121.467

avg. TD₁₀

382

Lattice Parameters

8.132

7.635

8.136

158.234

62.771

130.583

Topological Data

CS and VS

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

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_108106_2D_bgbmin.cif
# energy = 0.488031
#FD = 32.93 T-atoms/1000 Angstroms^3

_cell_length_a           8.1318
_cell_length_b           7.6354
_cell_length_c           8.1364
_cell_angle_alpha        158.2344
_cell_angle_beta         62.7713
_cell_angle_gamma        130.5826
_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 0.19399 0.58048 0.23618
O O_11_1 0.24747 0.08164 0.79877
O O_12_1 0.34925 1.00120 1.36444
O O_12_2 0.11012 0.89199 1.07084
Si Si2 0.25064 0.74386 0.99514
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.488031

_iza_sc_FrameworkDensity = 32.931172

_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 0.193987 0.580480 0.236184
EDGE 1 0.193987 1.580480 1.236184
EDGE 1 0.250639 0.743862 -0.004862
EDGE 1 -0.250639 0.256138 0.004862
EDGE 1 0.193987 -0.419520 -0.763816
ATOM 2 4 0.250639 0.743862 0.995138
EDGE 2 -0.250639 -0.743862 0.004862
EDGE 2 0.749361 1.256138 1.004862
EDGE 2 0.193987 0.580480 1.236184
EDGE 2 -0.193987 0.419520 0.763816

#MMJT_TO_anneal_parms 21 8.131752110 7.635397818 8.136366703 2.761711011 1.095566555 2.279095674 0.193986558 0.580479963 0.236184007 0.250638950 0.743862371 0.995138109 0.247471400 0.081639992 0.798774628 0.349247910 1.001196618 1.364437470 0.110120168 0.891987076 1.070838751 0.488031052
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 2 1
# 0 13 1
# 1 10 1
# 1 26 1

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2L_2_108106

CIF file

CGD file