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14L_2_73719

Structure Data

Name

14L_2_73719

Type Code

sql

Spacegroup

P 21/c

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

2.772

UC volume (Å³)

2886.293

avg. TD₁₀

222

Lattice Parameters

7.631

99.317

5.239

90.000

46.626

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_14L_2_73719_2D_bgbmin.cif
# energy = 0.104879
#FD = 2.77 T-atoms/1000 Angstroms^3

_cell_length_a           7.6307
_cell_length_b           99.3166
_cell_length_c           5.2395
_cell_angle_alpha        90.0000
_cell_angle_beta         46.6257
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00018 0.00952 0.24981
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 1.00000 0.00000 0.50000
O O_12_1 0.25021 0.01834 0.99981
O O_12_2 -0.24979 0.01833 0.49974
Si Si2 0.50013 0.00952 0.74979
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.104879

_iza_sc_FrameworkDensity = 2.771710

_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 0.000180 0.009518 0.249806
EDGE 1 -0.000180 -0.009518 -0.249806
EDGE 1 -0.000180 -0.009518 0.750194
EDGE 1 0.500132 0.009520 -0.250208
EDGE 1 -0.499868 0.009520 0.749792
ATOM 2 4 0.500132 0.009520 0.749792
EDGE 2 0.499868 -0.009520 0.250208
EDGE 2 0.499868 -0.009520 1.250208
EDGE 2 0.000180 0.009518 1.249806
EDGE 2 1.000180 0.009518 0.249806

#MMJT_TO_anneal_parms 16 7.630739966 99.316617971 5.239491271 0.813772264 0.000180021 0.009518107 0.249805565 0.500132387 0.009520436 0.749792416 0.250209548 0.018340510 0.999810717 -0.249792692 0.018332753 0.499735570 0.104879053
# Graph Descriptor
# 14
# 2
# 0 0 
# 6
# 0 9 0
# 0 10 0
# 0 2 1
# 0 6 1
# 1 13 1
# 1 14 1

Viewer

14L_2_73719

CIF file

CGD file