Viewer

2L_2_442077

Structure Data

Name

2L_2_442077

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

9.070

UC volume (Å³)

441.035

avg. TD₁₀

216

Lattice Parameters

52.811

26.829

14.146

165.853

15.895

174.756

Topological Data

CS and VS

CS T1	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T2	3.6.4.6.0.0

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_442077_2D_bgbmin.cif
# energy = 0.762058
#FD = 9.07 T-atoms/1000 Angstroms^3

_cell_length_a           52.8109
_cell_length_b           26.8293
_cell_length_c           14.1461
_cell_angle_alpha        165.8532
_cell_angle_beta         15.8950
_cell_angle_gamma        174.7560
_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 0.16616 0.55233 0.95505
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.24092 -0.13006 1.17955
O O_12_2 0.06664 0.82648 -0.16121
O O_12_3 0.45110 0.10256 1.01276
Si Si2 0.29181 0.20489 0.65225
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.762058

_iza_sc_FrameworkDensity = 9.069641

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55 
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65

loop_
_iza_sc_VertexSymbols
3.6.4.6.0.0
3.4.3.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.166161 0.552331 0.955050
EDGE 1 -0.166161 -0.552331 0.044950
EDGE 1 0.291813 1.204885 1.652246
EDGE 1 -0.291813 -0.204885 1.347754
EDGE 1 0.708187 1.795115 1.347754
ATOM 2 4 0.291813 0.204885 0.652246
EDGE 2 0.708187 0.795115 0.347754
EDGE 2 0.166161 -0.447669 -0.044950
EDGE 2 -0.166161 -0.552331 1.044950
EDGE 2 0.833839 1.447669 1.044950

#MMJT_TO_anneal_parms 21 52.810948792 26.829284928 14.146121752 2.894684463 0.277420382 3.050068209 0.166160574 0.552330724 0.955049508 0.291813446 0.204885496 0.652245592 0.240918221 -0.130062736 1.179549521 0.066643486 0.826476809 -0.161208279 0.451101844 0.102558754 1.012762998 0.762058385
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 4 1
# 0 11 1
# 0 26 1
# 1 22 1

Viewer

2L_2_442077

CIF file

CGD file