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12L_2_152004

Structure Data

Name

12L_2_152004

Type Code

sql

Spacegroup

C 2/m

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

3.119

UC volume (Å³)

2564.927

avg. TD₁₀

222

Lattice Parameters

97.259

5.499

4.795

90.000

90.270

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	4.4.4.4.0.0

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_152004_2D_bgbmin.cif
# energy = 0.074396
#FD = 3.12 T-atoms/1000 Angstroms^3

_cell_length_a           97.2592
_cell_length_b           5.4994
_cell_length_c           4.7955
_cell_angle_alpha        90.0000
_cell_angle_beta         90.2698
_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 0.24118 0.00000 0.66079
O O_12_1 0.24423 0.00000 0.32755
O O_12_2 0.25573 0.00000 -0.17046
O O_12_3 0.23325 0.24994 0.74810
Si Si2 0.25884 0.00000 0.16296

_iza_sc_Energy_eV_TO2 = 0.074396

_iza_sc_FrameworkDensity = 3.118956

_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
4.4.4.4.0.0
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.241176 0.000000 0.660790
EDGE 1 0.258840 0.000000 0.162958
EDGE 1 0.258840 0.000000 1.162958
EDGE 1 0.241160 0.500000 0.837042
EDGE 1 0.241160 -0.500000 0.837042
ATOM 2 4 0.258840 0.000000 0.162958
EDGE 2 0.241176 0.000000 0.660790
EDGE 2 0.241176 0.000000 -0.339210
EDGE 2 0.258824 0.500000 0.339210
EDGE 2 0.258824 -0.500000 0.339210

#MMJT_TO_anneal_parms 15 97.259153116 5.499444659 4.795526229 1.575504768 0.241176195 0.660789868 0.258839507 0.162957510 0.244225838 0.327546103 0.255726824 -0.170458197 0.233253260 0.249942147 0.748098946 0.074396164
# Graph Descriptor
# 12
# 2
# 16 16 
# 3
# 0 0 1
# 0 1 1
# 0 16 1

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12L_2_152004

CIF file

CGD file