Viewer

13L_2_122120

Structure Data

Name

13L_2_122120

Type Code

cqc

Spacegroup

P 2/c

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

18.964

UC volume (Å³)

421.856

avg. TD₁₀

218

Lattice Parameters

7.377

4.949

13.249

90.000

60.703

90.000

Topological Data

CS and VS

CS T1	1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56
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_13L_2_122120_2D_bgbmin.cif
# energy = 0.670735
#FD = 18.96 T-atoms/1000 Angstroms^3

_cell_length_a           7.3765
_cell_length_b           4.9495
_cell_length_c           13.2492
_cell_angle_alpha        90.0000
_cell_angle_beta         60.7027
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.82633 0.36804
O O_11_1 0.00000 0.74145 0.25000
O O_12_1 0.21078 0.65791 0.03394
O O_12_2 0.05949 0.14408 0.10887
O O_12_3 0.21784 0.76029 0.37418
Si Si2 0.17700 0.35145 0.00037
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.670735

_iza_sc_FrameworkDensity = 18.963829

_iza_sc_avgTD10 = 217.500

loop_
_iza_sc_CoordinationSequence
1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56 
1 4 7 13 16 17 27 27 28 40 38 40 52 50 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 0.000003 0.826326 0.368041
EDGE 1 -0.000003 0.826326 0.131959
EDGE 1 -0.177004 0.351449 0.499631
EDGE 1 -0.177004 1.351449 0.499631
EDGE 1 0.177004 0.648551 0.500369
ATOM 2 4 0.177004 0.351449 0.000369
EDGE 2 -0.177004 0.648551 -0.000369
EDGE 2 -0.000003 0.826326 0.131959
EDGE 2 -0.000003 -0.173674 0.131959
EDGE 2 0.000003 0.173674 -0.131959

#MMJT_TO_anneal_parms 20 7.376520719 4.949468197 13.249246426 1.059462798 0.000003060 0.826326433 0.368041174 0.177003764 0.351448671 0.000369045 0.741448821 0.210781897 0.657906927 0.033939125 0.059485448 0.144083228 0.108872377 0.217844060 0.760294734 0.374181908 0.670735000
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 3 0
# 0 3 1
# 0 4 1
# 0 23 1
# 1 11 1

Viewer

13L_2_122120

CIF file

CGD file