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12L_2_114205

Structure Data

Name

12L_2_114205

Type Code

htb

Spacegroup

C 2/m

Energy (eV/TO₂)

0.44

FD (T/1000 Å³)

5.803

UC volume (Å³)

2068.026

avg. TD₁₀

222

Lattice Parameters

7.562

12.258

22.502

90.000

97.485

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	3.6.4.4.0.0

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_12L_2_114205_2D_bgbmin.cif
# energy = 0.444545
#FD = 5.80 T-atoms/1000 Angstroms^3

_cell_length_a           7.5621
_cell_length_b           12.2578
_cell_length_c           22.5018
_cell_angle_alpha        90.0000
_cell_angle_beta         97.4848
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16221 0.11067 0.04930
O O_11_1 0.00000 0.09721 1.00000
O O_11_2 0.15052 0.00000 0.09272
O O_12_1 0.34629 0.11618 0.02014
O O_12_2 0.08757 0.23375 0.05917
Si Si2 0.50000 0.19465 1.00000

_iza_sc_Energy_eV_TO2 = 0.444545

_iza_sc_FrameworkDensity = 5.802632

_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
3.6.4.4.0.0
3.6.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.162214 0.110672 0.049297
EDGE 1 -0.162214 0.110672 -0.049297
EDGE 1 0.162214 -0.110672 0.049297
EDGE 1 0.500000 0.194655 0.000000
EDGE 1 0.000000 0.305345 0.000000
ATOM 2 4 0.500000 0.194655 1.000000
EDGE 2 0.162214 0.110672 1.049297
EDGE 2 0.337786 0.389328 0.950703
EDGE 2 0.837786 0.110672 0.950703
EDGE 2 0.662214 0.389328 1.049297

#MMJT_TO_anneal_parms 17 7.562108021 12.257821726 22.501752785 1.701431465 0.162214463 0.110671504 0.049297399 0.194654895 0.097205991 0.150522699 0.092716724 0.346292015 0.116183638 0.020138942 0.087569923 0.233745023 0.059169057 0.444545328
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 3 0
# 0 18 0
# 0 2 1
# 0 16 1

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12L_2_114205

CIF file

CGD file