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11L_2_35883

Structure Data

Name

11L_2_35883

Type Code

sql

Spacegroup

P 21/m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

2.828

UC volume (Å³)

2828.589

avg. TD₁₀

222

Lattice Parameters

5.529

97.515

5.246

90.000

89.999

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_35883_2D_bgbmin.cif
# energy = 0.088385
#FD = 2.83 T-atoms/1000 Angstroms^3

_cell_length_a           5.5294
_cell_length_b           97.5151
_cell_length_c           5.2459
_cell_angle_alpha        90.0000
_cell_angle_beta         89.9991
_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 0.00114 0.00967 0.24999
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 1.00000 0.00000 0.50000
O O_12_1 0.25007 0.01904 0.24999
O O_12_2 -0.24994 0.01858 0.24996
Si Si2 0.49894 0.00967 0.24999
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.088385

_iza_sc_FrameworkDensity = 2.828272

_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 0.001139 0.009675 0.249990
EDGE 1 -0.001139 -0.009675 -0.249990
EDGE 1 -0.001139 -0.009675 0.750010
EDGE 1 0.498940 0.009674 0.249994
EDGE 1 -0.501060 0.009674 0.249994
ATOM 2 4 0.498940 0.009674 0.249994
EDGE 2 0.501060 -0.009674 -0.249994
EDGE 2 0.501060 -0.009674 0.750006
EDGE 2 0.001139 0.009675 0.249990
EDGE 2 1.001139 0.009675 0.249990

#MMJT_TO_anneal_parms 16 5.529417619 97.515067777 5.245872127 1.570781447 0.001139147 0.009674944 0.249990291 0.498940182 0.009673830 0.249993696 0.250074386 0.019042052 0.249994631 -0.249944899 0.018581573 0.249961848 0.088385226
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 10 0
# 0 0 1
# 0 6 1
# 1 12 1
# 1 13 1

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11L_2_35883

CIF file

CGD file