Viewer

2L_2_52053

Structure Data

Name

2L_2_52053

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

31.692

UC volume (Å³)

126.213

avg. TD₁₀

382

Lattice Parameters

14.569

8.041

3.033

76.682

92.205

156.067

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_52053_2D_bgbmin.cif
# energy = 0.472254
#FD = 31.69 T-atoms/1000 Angstroms^3

_cell_length_a           14.5691
_cell_length_b           8.0408
_cell_length_c           3.0325
_cell_angle_alpha        76.6823
_cell_angle_beta         92.2050
_cell_angle_gamma        156.0671
_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 0.16634 0.99868 0.02784
O O_11_1 0.21882 0.99464 0.53964
O O_12_1 0.33424 0.46541 -0.20924
O O_12_2 0.13074 0.46237 -0.24065
Si Si2 0.25015 0.49919 0.00069
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 = 0.472254

_iza_sc_FrameworkDensity = 31.692136

_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 0.166345 0.998680 0.027843
EDGE 1 0.166345 0.998680 1.027843
EDGE 1 0.250151 1.499194 0.000695
EDGE 1 -0.250151 0.500806 -0.000695
EDGE 1 0.166345 0.998680 -0.972157
ATOM 2 4 0.250151 0.499194 0.000695
EDGE 2 -0.250151 -0.499194 0.999305
EDGE 2 0.749849 1.500806 -0.000695
EDGE 2 0.166345 -0.001320 0.027843
EDGE 2 -0.166345 0.001320 -0.027843

#MMJT_TO_anneal_parms 21 14.569055564 8.040826056 3.032514874 1.338359050 1.609280441 2.723884360 0.166344807 0.998680471 0.027843025 0.250151272 0.499193930 0.000694656 0.218821859 0.994639289 0.539639068 0.334243702 0.465405536 -0.209239068 0.130744532 0.462368119 -0.240650225 0.472254221
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 3 1
# 0 12 1
# 1 10 1
# 1 24 1

Viewer

2L_2_52053

CIF file

CGD file