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12L_2_124901

Structure Data

Name

12L_2_124901

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.93

FD (T/1000 Å³)

14.259

UC volume (Å³)

841.576

avg. TD₁₀

221

Lattice Parameters

10.656

16.482

7.018

90.000

43.061

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	3.6.3.6.0.0
CS T2	1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62
VS T2	3.3.6.6.0.0

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_12L_2_124901_2D_bgbmin.cif
# energy = 0.929532
#FD = 14.26 T-atoms/1000 Angstroms^3

_cell_length_a           10.6562
_cell_length_b           16.4817
_cell_length_c           7.0179
_cell_angle_alpha        90.0000
_cell_angle_beta         43.0614
_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 0.37588 0.21508 0.51524
O O_11_1 0.50000 0.27937 0.50000
O O_11_2 0.25000 0.25000 0.50000
O O_12_1 0.48028 0.18237 0.20868
O O_12_2 0.17666 0.19538 0.83178
Si Si2 0.50000 0.24283 1.00000

_iza_sc_Energy_eV_TO2 = 0.929532

_iza_sc_FrameworkDensity = 14.259103

_iza_sc_avgTD10 = 220.333

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62

loop_
_iza_sc_VertexSymbols
3.6.3.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.375880 0.215078 0.515238
EDGE 1 0.624120 0.215078 0.484762
EDGE 1 0.124120 0.284922 0.484762
EDGE 1 0.500000 0.242828 0.000000
EDGE 1 0.000000 0.257172 1.000000
ATOM 2 4 0.500000 0.242828 1.000000
EDGE 2 0.375880 0.215078 1.515238
EDGE 2 0.124120 0.284922 1.484762
EDGE 2 0.624120 0.215078 0.484762
EDGE 2 0.875880 0.284922 0.515238

#MMJT_TO_anneal_parms 15 10.656152163 16.481667077 7.017879052 0.751562640 0.375880263 0.215078182 0.515237728 0.242828099 0.279368652 0.480275429 0.182371540 0.208679604 0.176659409 0.195375032 0.831784340 0.929532374
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 7 0
# 0 16 0
# 0 2 1
# 0 17 1

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12L_2_124901

CIF file

CGD file