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12L_2_78504

Structure Data

Name

12L_2_78504

Type Code

cqd

Spacegroup

C 2/m

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

12.509

UC volume (Å³)

1279.108

avg. TD₁₀

201

Lattice Parameters

35.907

9.533

26.786

90.000

171.981

90.000

Topological Data

CS and VS

CS T1	1 4 7 11 15 17 22 26 28 33 37 39 43 48 50 54
VS T1	3.4.3.8.0.0
CS T2	1 4 7 10 15 19 21 25 30 32 35 41 44 46 51 55
VS T2	3.4.4.8.0.0

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_78504_2D_bgbmin.cif
# energy = 0.637466
#FD = 12.51 T-atoms/1000 Angstroms^3

_cell_length_a           35.9069
_cell_length_b           9.5328
_cell_length_c           26.7857
_cell_angle_alpha        90.0000
_cell_angle_beta         171.9805
_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 0.30945 0.16747 0.40886
O O_11_1 0.00000 0.22101 1.00000
O O_11_2 0.31063 0.00000 0.40104
O O_12_1 0.46142 0.19499 0.66616
O O_12_2 -0.03253 0.26195 0.56926
Si Si2 0.22273 0.15957 0.91707
O O_22_1 0.25000 0.25000 1.00000
O O_22_2 0.15699 0.00000 0.84587

_iza_sc_Energy_eV_TO2 = 0.637466

_iza_sc_FrameworkDensity = 12.508712

_iza_sc_avgTD10 = 200.000

loop_
_iza_sc_CoordinationSequence
1 4 7 10 15 19 21 25 30 32 35 41 44 46 51 55 
1 4 7 11 15 17 22 26 28 33 37 39 43 48 50 54

loop_
_iza_sc_VertexSymbols
3.4.4.8.0.0
3.4.3.8.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.309446 0.167468 0.408863
EDGE 1 -0.309446 0.167468 -0.408863
EDGE 1 0.309446 -0.167468 0.408863
EDGE 1 0.777269 0.159566 1.082926
EDGE 1 0.722731 0.340434 0.917074
ATOM 2 4 0.222731 0.159566 0.917074
EDGE 2 0.277269 0.340434 1.082926
EDGE 2 0.222731 -0.159566 0.917074
EDGE 2 0.690554 0.167468 1.591137
EDGE 2 -0.190554 0.332532 0.408863

#MMJT_TO_anneal_parms 21 35.906912859 9.532796043 26.785733547 3.001626056 0.309445990 0.167468469 0.408862735 0.222731130 0.159566435 0.917074194 0.221011874 0.310628856 0.401044480 0.461415853 0.194990261 0.666156604 -0.032526607 0.261946330 0.569258878 0.156986161 0.845874258 0.637466029
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 8 1
# 0 21 1
# 1 17 1
# 1 18 1

Viewer

12L_2_78504

CIF file

CGD file