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13L_2_308141

Structure Data

Name

13L_2_308141

Type Code

sql

Spacegroup

P 2/c

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

1.423

UC volume (Å³)

5621.893

avg. TD₁₀

222

Lattice Parameters

10.222

98.924

11.611

90.000

151.393

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_13L_2_308141_2D_bgbmin.cif
# energy = 0.101687
#FD = 1.42 T-atoms/1000 Angstroms^3

_cell_length_a           10.2222
_cell_length_b           98.9241
_cell_length_c           11.6115
_cell_angle_alpha        90.0000
_cell_angle_beta         151.3934
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10785 0.01239 0.00483
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.16205 0.97905 0.24534
O O_12_2 0.33719 0.02099 0.25461
O O_12_3 0.25062 0.99378 0.50053
Si Si2 0.39339 0.98761 0.49632
O O_22_1 0.50000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.101687

_iza_sc_FrameworkDensity = 1.423010

_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 0.107850 0.012389 0.004835
EDGE 1 -0.107850 -0.012389 -0.004835
EDGE 1 -0.393386 0.012386 -0.496322
EDGE 1 0.606614 0.012386 0.503678
EDGE 1 0.393386 0.012386 -0.003678
ATOM 2 4 0.393386 0.987614 0.496322
EDGE 2 0.606614 1.012386 0.503678
EDGE 2 -0.107850 0.987611 -0.004835
EDGE 2 0.892150 0.987611 0.995165
EDGE 2 0.107850 0.987611 0.504835

#MMJT_TO_anneal_parms 19 10.222189212 98.924136378 11.611497455 2.642313400 0.107849815 0.012388590 0.004834841 0.393385858 0.987613543 0.496322008 0.162054266 0.979049511 0.245338347 0.337194141 0.020993761 0.254612582 0.250618401 0.993777867 0.500527799 0.101686533
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 11 1
# 0 18 1
# 0 24 1
# 1 20 1

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13L_2_308141

CIF file

CGD file