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2L_2_105789

Structure Data

Name

2L_2_105789

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

32.747

UC volume (Å³)

122.148

avg. TD₁₀

382

Lattice Parameters

14.467

7.697

8.314

158.647

22.857

155.388

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_105789_2D_bgbmin.cif
# energy = 0.454113
#FD = 32.75 T-atoms/1000 Angstroms^3

_cell_length_a           14.4667
_cell_length_b           7.6971
_cell_length_c           8.3137
_cell_angle_alpha        158.6473
_cell_angle_beta         22.8569
_cell_angle_gamma        155.3877
_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 0.18727 0.33854 0.81033
O O_11_1 0.24351 -0.22128 1.25055
O O_12_1 0.34959 0.64675 0.65657
O O_12_2 0.11710 0.82025 -0.12332
Si Si2 0.24978 0.50392 0.50428
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.454113

_iza_sc_FrameworkDensity = 32.747318

_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 0.187269 0.338539 0.810329
EDGE 1 0.187269 1.338539 1.810329
EDGE 1 0.249777 0.503918 0.504282
EDGE 1 -0.249777 0.496082 1.495718
EDGE 1 0.187269 -0.661461 -0.189671
ATOM 2 4 0.249777 0.503918 0.504282
EDGE 2 -0.249777 -0.503918 0.495718
EDGE 2 0.750223 0.496082 -0.504282
EDGE 2 0.187269 0.338539 0.810329
EDGE 2 -0.187269 0.661461 1.189671

#MMJT_TO_anneal_parms 21 14.466665297 7.697086108 8.313710012 2.768918325 0.398928897 2.712026889 0.187268869 0.338538952 0.810329263 0.249776564 0.503917809 0.504281586 0.243511366 -0.221281882 1.250548998 0.349593256 0.646745040 0.656574441 0.117103239 0.820251978 -0.123324784 0.454113169
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 0 1
# 0 14 1
# 1 10 1
# 1 21 1

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2L_2_105789

CIF file

CGD file