Viewer

2L_2_58687

Structure Data

Name

2L_2_58687

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.74

FD (T/1000 Å³)

31.989

UC volume (Å³)

125.044

avg. TD₁₀

565

Lattice Parameters

4.896

13.278

2.912

132.796

115.786

73.761

Topological Data

CS and VS

CS T1	1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170
VS T1	6.6.6.6_{2}.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_58687_2D_bgbmin.cif
# energy = 0.740431
#FD = 31.99 T-atoms/1000 Angstroms^3

_cell_length_a           4.8955
_cell_length_b           13.2778
_cell_length_c           2.9124
_cell_angle_alpha        132.7957
_cell_angle_beta         115.7857
_cell_angle_gamma        73.7610
_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 0.23345 0.18261 0.50421
O O_11_1 0.23001 0.09665 0.73549
O O_12_1 0.04142 0.71751 0.26978
O O_12_2 0.51809 0.28285 0.90495
Si Si2 0.25519 0.59985 0.81346
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 = 0.740431

_iza_sc_FrameworkDensity = 31.988883

_iza_sc_avgTD10 = 564.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170 
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.233450 0.182608 0.504211
EDGE 1 0.233450 0.182608 1.504211
EDGE 1 -0.255192 0.400146 1.186539
EDGE 1 0.744808 0.400146 1.186539
EDGE 1 0.233450 0.182608 -0.495789
ATOM 2 4 0.255192 0.599854 0.813461
EDGE 2 -0.255192 0.400146 -0.813461
EDGE 2 0.744808 0.400146 1.186539
EDGE 2 -0.233450 0.817392 1.495789
EDGE 2 0.766550 0.817392 1.495789

#MMJT_TO_anneal_parms 21 4.895549162 13.277778030 2.912356889 2.317721884 2.020841770 1.287372079 0.233449845 0.182608180 0.504211465 0.255191597 0.599853890 0.813461211 0.230014440 0.096648225 0.735489638 0.041423154 0.717505123 0.269775373 0.518089150 0.282851500 0.904948654 0.740430681
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 14 1
# 0 23 1
# 1 12 1
# 1 23 1

Viewer

2L_2_58687

CIF file

CGD file