Viewer

10L_2_452

Structure Data

Name

10L_2_452

Type Code

sql

Spacegroup

P 2/m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

13.919

UC volume (Å³)

574.758

avg. TD₁₀

222

Lattice Parameters

9.707

25.905

2.778

90.000

124.633

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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_10L_2_452_2D_bgbmin.cif
# energy = 0.093253
#FD = 13.92 T-atoms/1000 Angstroms^3

_cell_length_a           9.7070
_cell_length_b           25.9050
_cell_length_c           2.7779
_cell_angle_alpha        90.0000
_cell_angle_beta         124.6329
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19045 0.21600 0.87682
O O_11_1 0.28170 0.19727 1.55790
O O_11_2 0.00000 0.19431 0.50000
O O_12_1 0.18384 0.27852 0.86430
Si Si2 0.30891 0.32768 0.11471
O O_22_1 0.27868 0.36022 -0.44542
O O_22_2 0.50000 0.30660 0.50000

_iza_sc_Energy_eV_TO2 = 0.093253

_iza_sc_FrameworkDensity = 13.918686

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.190447 0.215995 0.876823
EDGE 1 0.190447 0.215995 1.876823
EDGE 1 -0.190447 0.215995 0.123177
EDGE 1 0.308909 0.327678 1.114711
EDGE 1 0.190447 0.215995 -0.123177
ATOM 2 4 0.308909 0.327678 0.114711
EDGE 2 0.308909 0.327678 1.114711
EDGE 2 0.691091 0.327678 0.885289
EDGE 2 0.190447 0.215995 -0.123177
EDGE 2 0.308909 0.327678 -0.885289

#MMJT_TO_anneal_parms 21 9.707040134 25.905044831 2.777928374 2.175254843 0.190446819 0.215995260 0.876822515 0.308908932 0.327677963 0.114711487 0.281696635 0.197270247 1.557903454 0.194311967 0.183837619 0.278519316 0.864299054 0.278676200 0.360222667 -0.445416875 0.306595467 0.093253196
# Graph Descriptor
# 10
# 2
# 0 0 
# 5
# 0 1 0
# 0 4 0
# 0 1 1
# 1 1 1
# 1 7 1

Viewer

10L_2_452

CIF file

CGD file