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2L_2_109036

Structure Data

Name

2L_2_109036

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.55

FD (T/1000 Å³)

33.170

UC volume (Å³)

120.589

avg. TD₁₀

382

Lattice Parameters

13.299

7.349

7.360

155.887

153.014

26.811

Topological Data

CS and VS

CS T1	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.8_{8}.4.8_{12}.4.8_{12}
CS T2	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.4.4.0.6_{2}.6_{2}

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_2L_2_109036_2D_bgbmin.cif
# energy = 0.545209
#FD = 33.17 T-atoms/1000 Angstroms^3

_cell_length_a           13.2994
_cell_length_b           7.3487
_cell_length_c           7.3600
_cell_angle_alpha        155.8868
_cell_angle_beta         153.0140
_cell_angle_gamma        26.8112
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17840 0.99620 0.99854
O O_11_1 0.24307 0.48889 1.50666
O O_12_1 0.32708 -0.20509 1.24291
O O_12_2 0.11561 -0.20610 0.24440
Si Si2 0.24321 0.02437 0.51780
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.545209

_iza_sc_FrameworkDensity = 33.170035

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.178405 0.996200 0.998537
EDGE 1 0.178405 1.996200 1.998537
EDGE 1 0.243209 1.024367 1.517803
EDGE 1 -0.243209 0.975633 0.482197
EDGE 1 0.178405 -0.003800 -0.001463
ATOM 2 4 0.243209 0.024367 0.517803
EDGE 2 -0.243209 0.975633 0.482197
EDGE 2 0.756791 -0.024367 1.482197
EDGE 2 0.178405 -0.003800 -0.001463
EDGE 2 -0.178405 0.003800 0.001463

#MMJT_TO_anneal_parms 21 13.299442550 7.348738620 7.360035297 2.720738013 2.670598339 0.467944292 0.178404653 0.996199640 0.998536697 0.243209196 0.024366767 0.517803205 0.243066291 0.488894288 1.506660643 0.327076952 -0.205093556 1.242910041 0.115612218 -0.206097445 0.244401889 0.545209333
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 4 1
# 0 13 1
# 1 13 1
# 1 20 1

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2L_2_109036

CIF file

CGD file