Viewer

11L_2_9912

Structure Data

Name

11L_2_9912

Type Code

sql

Spacegroup

P 21/m

Energy (eV/TO₂)

0.43

FD (T/1000 Å³)

32.137

UC volume (Å³)

248.936

avg. TD₁₀

222

Lattice Parameters

4.053

21.806

2.817

90.000

90.065

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_11L_2_9912_2D_bgbmin.cif
# energy = 0.429054
#FD = 32.14 T-atoms/1000 Angstroms^3

_cell_length_a           4.0530
_cell_length_b           21.8057
_cell_length_c           2.8167
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0650
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.42260 0.07203 0.99645
O O_11_1 0.21981 0.07229 1.49618
O O_11_2 0.50000 0.00000 1.00000
O O_12_1 -0.27136 0.12500 0.99906
Si Si2 0.00000 0.18465 0.00013
O O_22_1 0.20942 0.18863 -0.49949
O O_22_2 -0.20375 0.25000 -0.00005

_iza_sc_Energy_eV_TO2 = 0.429054

_iza_sc_FrameworkDensity = 32.137166

_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 0.422603 0.072026 0.996448
EDGE 1 0.422603 0.072026 1.996448
EDGE 1 0.577397 -0.072026 1.003552
EDGE 1 1.000002 0.184650 1.000131
EDGE 1 0.422603 0.072026 -0.003552
ATOM 2 4 0.000002 0.184650 0.000131
EDGE 2 0.000002 0.184650 1.000131
EDGE 2 0.000002 0.315350 0.000131
EDGE 2 -0.577397 0.072026 -0.003552
EDGE 2 0.000002 0.184650 -0.999869

#MMJT_TO_anneal_parms 21 4.053012508 21.805672350 2.816665417 1.571929938 0.422602702 0.072025702 0.996447977 0.000002129 0.184649826 0.000130879 0.219812619 0.072288687 1.496176216 -0.271364466 0.125004925 0.999058608 0.209424160 0.188628047 -0.499491063 -0.203747396 -0.000049499 0.429054194
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 1 0
# 0 14 0
# 0 4 1
# 1 1 1
# 1 18 1

Viewer

11L_2_9912

CIF file

CGD file