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2L_2_50666

Structure Data

Name

2L_2_50666

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

33.315

UC volume (Å³)

120.066

avg. TD₁₀

382

Lattice Parameters

5.729

11.770

3.038

140.678

90.534

75.655

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_50666_2D_bgbmin.cif
# energy = 0.484981
#FD = 33.32 T-atoms/1000 Angstroms^3

_cell_length_a           5.7285
_cell_length_b           11.7703
_cell_length_c           3.0376
_cell_angle_alpha        140.6776
_cell_angle_beta         90.5344
_cell_angle_gamma        75.6547
_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 0.17613 0.14642 0.43918
O O_11_1 0.23399 0.03112 0.59538
O O_12_1 0.33734 0.28725 0.85317
O O_12_2 0.12541 0.71509 0.13621
Si Si2 0.24852 0.50171 0.25683
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.484981

_iza_sc_FrameworkDensity = 33.315412

_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 0.176129 0.146421 0.439181
EDGE 1 0.176129 0.146421 1.439181
EDGE 1 0.248521 0.501709 1.256830
EDGE 1 -0.248521 0.498291 1.743170
EDGE 1 0.176129 0.146421 -0.560819
ATOM 2 4 0.248521 0.501709 0.256830
EDGE 2 -0.248521 0.498291 -0.256830
EDGE 2 0.751479 0.498291 -0.256830
EDGE 2 0.176129 0.146421 -0.560819
EDGE 2 -0.176129 0.853579 1.560819

#MMJT_TO_anneal_parms 21 5.728467271 11.770254880 3.037586908 2.455287523 1.580124147 1.320424063 0.176128807 0.146420574 0.439181029 0.248521454 0.501709014 0.256829632 0.233991679 0.031122831 0.595375898 0.337335620 0.287253720 0.853173213 0.125411019 0.715089353 0.136213363 0.484980800
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 1 1
# 0 14 1
# 1 12 1
# 1 21 1

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2L_2_50666

CIF file

CGD file