Viewer

2L_2_411397

Structure Data

Name

2L_2_411397

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

11.719

UC volume (Å³)

341.317

avg. TD₁₀

216

Lattice Parameters

13.807

16.501

9.912

167.740

48.761

134.079

Topological Data

CS and VS

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

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_411397_2D_bgbmin.cif
# energy = 0.639138
#FD = 11.72 T-atoms/1000 Angstroms^3

_cell_length_a           13.8066
_cell_length_b           16.5007
_cell_length_c           9.9116
_cell_angle_alpha        167.7396
_cell_angle_beta         48.7606
_cell_angle_gamma        134.0794
_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 0.02024 0.34973 0.43750
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.05984 0.17370 0.97642
O O_12_2 0.15077 -0.23991 1.02730
O O_12_3 0.12967 0.57076 0.32015
Si Si2 0.11720 0.16795 0.76371
O O_22_1 0.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.639138

_iza_sc_FrameworkDensity = 11.719204

_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 0.020244 0.349729 0.437503
EDGE 1 -0.020244 -0.349729 -0.437503
EDGE 1 0.117204 0.167947 -0.236289
EDGE 1 0.117204 1.167947 1.763711
EDGE 1 -0.117204 0.832053 1.236289
ATOM 2 4 0.117204 0.167947 0.763711
EDGE 2 -0.117204 -0.167947 0.236289
EDGE 2 0.020244 0.349729 1.437503
EDGE 2 0.020244 -0.650271 -0.562497
EDGE 2 -0.020244 0.650271 1.562497

#MMJT_TO_anneal_parms 21 13.806649125 16.500716422 9.911625896 2.927608002 0.851033831 2.340127157 0.020243634 0.349729212 0.437502798 0.117203749 0.167947172 0.763711442 0.059836931 0.173704984 0.976419891 0.150768578 -0.239909475 1.027299992 0.129667469 0.570764366 0.320151215 0.639137769
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 4 1
# 0 14 1
# 1 10 1

Viewer

2L_2_411397

CIF file

CGD file