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12L_2_121159

Structure Data

Name

12L_2_121159

Type Code

htb

Spacegroup

C 2/m

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

8.418

UC volume (Å³)

1425.431

avg. TD₁₀

222

Lattice Parameters

61.400

12.297

15.626

90.000

6.939

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_121159_2D_bgbmin.cif
# energy = 0.447642
#FD = 8.42 T-atoms/1000 Angstroms^3

_cell_length_a           61.4003
_cell_length_b           12.2969
_cell_length_c           15.6256
_cell_angle_alpha        90.0000
_cell_angle_beta         6.9395
_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 0.17342 0.11072 0.37760
O O_11_1 0.00000 0.09656 1.00000
O O_11_2 0.17967 0.00000 0.41617
O O_12_1 0.34725 0.11834 0.63770
O O_12_2 0.09693 0.23213 0.69939
Si Si2 0.50000 0.19614 1.00000

_iza_sc_Energy_eV_TO2 = 0.447642

_iza_sc_FrameworkDensity = 8.418468

_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 0.173423 0.110717 0.377605
EDGE 1 -0.173423 0.110717 1.622395
EDGE 1 0.173423 -0.110717 0.377605
EDGE 1 0.500000 0.196142 -1.000000
EDGE 1 0.000000 0.303858 1.000000
ATOM 2 4 0.500000 0.196142 1.000000
EDGE 2 0.826577 0.110717 -0.377605
EDGE 2 0.326577 0.389283 1.622395
EDGE 2 0.173423 0.110717 2.377605
EDGE 2 0.673423 0.389283 0.377605

#MMJT_TO_anneal_parms 17 61.400325371 12.296865449 15.625622703 0.121117833 0.173423419 0.110717489 0.377604719 0.196141882 0.096564853 0.179666243 0.416165061 0.347245244 0.118337421 0.637702156 0.096929433 0.232130747 0.699393725 0.447642290
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 5 0
# 0 18 0
# 0 6 1
# 0 17 1

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12L_2_121159

CIF file

CGD file