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12L_2_123507

Structure Data

Name

12L_2_123507

Type Code

htb

Spacegroup

C 2/m

Energy (eV/TO₂)

0.92

FD (T/1000 Å³)

20.615

UC volume (Å³)

582.101

avg. TD₁₀

222

Lattice Parameters

17.779

13.729

6.723

90.000

159.223

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_123507_2D_bgbmin.cif
# energy = 0.919660
#FD = 20.62 T-atoms/1000 Angstroms^3

_cell_length_a           17.7789
_cell_length_b           13.7295
_cell_length_c           6.7225
_cell_angle_alpha        90.0000
_cell_angle_beta         159.2226
_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 0.41251 0.10717 0.00032
O O_11_1 0.50000 0.08715 1.00000
O O_11_2 0.42134 0.00000 0.13566
O O_12_1 0.55848 0.19734 0.35841
O O_12_2 0.18087 0.16470 0.41566
Si Si2 0.50000 0.24998 1.00000

_iza_sc_Energy_eV_TO2 = 0.919660

_iza_sc_FrameworkDensity = 20.615078

_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 0.412510 0.107175 0.000317
EDGE 1 0.587490 0.107175 -0.000317
EDGE 1 0.412510 -0.107175 0.000317
EDGE 1 0.500000 0.249980 0.000000
EDGE 1 0.000000 0.250020 -1.000000
ATOM 2 4 0.500000 0.249980 1.000000
EDGE 2 0.412510 0.107175 1.000317
EDGE 2 0.087490 0.392825 -0.000317
EDGE 2 0.587490 0.107175 0.999683
EDGE 2 0.912510 0.392825 2.000317

#MMJT_TO_anneal_parms 17 17.778877786 13.729453660 6.722483813 2.778957796 0.412509691 0.107174551 0.000316550 0.249980052 0.087152236 0.421335783 0.135658900 0.558483395 0.197338601 0.358409386 0.180870486 0.164701730 0.415659790 0.919660113
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 6 0
# 0 18 0
# 0 2 1
# 0 15 1

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12L_2_123507

CIF file

CGD file