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12L_2_127753

Structure Data

Name

12L_2_127753

Type Code

sql

Spacegroup

C 2/m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

8.936

UC volume (Å³)

1342.828

avg. TD₁₀

222

Lattice Parameters

5.160

32.069

10.353

90.000

128.388

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_127753_2D_bgbmin.cif
# energy = 0.999008
#FD = 8.94 T-atoms/1000 Angstroms^3

_cell_length_a           5.1599
_cell_length_b           32.0695
_cell_length_c           10.3530
_cell_angle_alpha        90.0000
_cell_angle_beta         128.3876
_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 0.06947 0.23178 0.31264
O O_11_1 0.25000 0.25000 0.50000
O O_11_2 0.32978 0.22923 0.26810
O O_12_1 0.24833 0.19863 0.81541
Si Si2 0.50000 0.22067 1.00000
O O_22_1 0.25000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.999008

_iza_sc_FrameworkDensity = 8.936409

_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 0.069473 0.231784 0.312641
EDGE 1 0.430527 0.268216 0.687359
EDGE 1 0.569473 0.268216 0.312641
EDGE 1 -0.500000 0.220666 0.000000
EDGE 1 -0.430527 0.268216 0.312641
ATOM 2 4 0.500000 0.220666 1.000000
EDGE 2 0.000000 0.279334 1.000000
EDGE 2 -0.069473 0.231784 0.687359
EDGE 2 1.000000 0.279334 1.000000
EDGE 2 1.069473 0.231784 1.312641

#MMJT_TO_anneal_parms 14 5.159882401 32.069452545 10.352994247 2.240785857 0.069473258 0.231784210 0.312640586 0.220666391 0.329781006 0.229231571 0.268101460 0.248327393 0.198631937 0.815407452 0.999008264
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 16 0
# 0 21 0
# 0 4 1
# 1 17 1

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12L_2_127753

CIF file

CGD file