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12L_2_105610

Structure Data

Name

12L_2_105610

Type Code

htb

Spacegroup

C 2/m

Energy (eV/TO₂)

0.44

FD (T/1000 Å³)

18.944

UC volume (Å³)

633.430

avg. TD₁₀

222

Lattice Parameters

15.067

12.247

9.741

90.000

159.366

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_105610_2D_bgbmin.cif
# energy = 0.444621
#FD = 18.94 T-atoms/1000 Angstroms^3

_cell_length_a           15.0672
_cell_length_b           12.2470
_cell_length_c           9.7411
_cell_angle_alpha        90.0000
_cell_angle_beta         159.3662
_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 0.00476 0.11064 0.34847
O O_11_1 0.00000 0.09724 0.50000
O O_11_2 0.16418 0.00000 0.52539
O O_12_1 0.27767 0.11588 0.12179
O O_12_2 0.11125 0.23409 0.52982
Si Si2 0.50000 0.19432 0.50000

_iza_sc_Energy_eV_TO2 = 0.444621

_iza_sc_FrameworkDensity = 18.944354

_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 0.004757 0.110637 0.348467
EDGE 1 -0.004757 0.110637 0.651533
EDGE 1 0.004757 -0.110637 0.348467
EDGE 1 -0.500000 0.194320 -0.500000
EDGE 1 0.000000 0.305680 0.500000
ATOM 2 4 0.500000 0.194320 0.500000
EDGE 2 -0.004757 0.110637 -0.348467
EDGE 2 0.495243 0.389363 0.651533
EDGE 2 1.004757 0.110637 1.348467
EDGE 2 0.504757 0.389363 0.348467

#MMJT_TO_anneal_parms 17 15.067222655 12.247022396 9.741133788 2.781464934 0.004757147 0.110637157 0.348467069 0.194319985 0.097238404 0.164180919 0.525391351 0.277670818 0.115878537 0.121785243 0.111248457 0.234086767 0.529817018 0.444621383
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 4 0
# 0 18 0
# 0 3 1
# 0 16 1

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12L_2_105610

CIF file

CGD file