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12L_2_114194

Structure Data

Name

12L_2_114194

Type Code

htb

Spacegroup

C 2/m

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

8.686

UC volume (Å³)

1381.588

avg. TD₁₀

222

Lattice Parameters

59.286

12.288

15.069

90.000

172.770

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_114194_2D_bgbmin.cif
# energy = 0.447843
#FD = 8.69 T-atoms/1000 Angstroms^3

_cell_length_a           59.2859
_cell_length_b           12.2879
_cell_length_c           15.0695
_cell_angle_alpha        90.0000
_cell_angle_beta         172.7702
_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 0.17214 0.11064 0.61541
O O_11_1 0.00000 0.09712 1.00000
O O_11_2 0.17751 0.00000 0.57122
O O_12_1 0.34716 0.11819 0.36100
O O_12_2 0.09690 0.23283 0.29783
Si Si2 0.50000 0.19570 1.00000

_iza_sc_Energy_eV_TO2 = 0.447843

_iza_sc_FrameworkDensity = 8.685747

_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 0.172144 0.110644 0.615410
EDGE 1 -0.172144 0.110644 -0.615410
EDGE 1 0.172144 -0.110644 0.615410
EDGE 1 0.500000 0.195697 2.000000
EDGE 1 0.000000 0.304303 0.000000
ATOM 2 4 0.500000 0.195697 1.000000
EDGE 2 0.172144 0.110644 -0.384590
EDGE 2 0.327856 0.389356 0.384590
EDGE 2 0.827856 0.110644 2.384590
EDGE 2 0.672144 0.389356 1.615410

#MMJT_TO_anneal_parms 17 59.285853357 12.287869752 15.069487481 3.015409602 0.172143846 0.110643897 0.615410194 0.195696680 0.097116690 0.177510437 0.571217135 0.347164416 0.118193773 0.361000596 0.096896422 0.232826916 0.297833000 0.447843342
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 3 0
# 0 18 0
# 0 1 1
# 0 16 1

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12L_2_114194

CIF file

CGD file