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2L_2_443171

Structure Data

Name

2L_2_443171

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

9.486

UC volume (Å³)

421.676

avg. TD₁₀

216

Lattice Parameters

25.459

26.539

14.629

13.342

153.360

164.576

Topological Data

CS and VS

CS T1	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T2	3.6.4.6.0.0

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_2L_2_443171_2D_bgbmin.cif
# energy = 0.628628
#FD = 9.49 T-atoms/1000 Angstroms^3

_cell_length_a           25.4588
_cell_length_b           26.5392
_cell_length_c           14.6291
_cell_angle_alpha        13.3424
_cell_angle_beta         153.3596
_cell_angle_gamma        164.5758
_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 0.18596 0.15669 0.57735
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.22881 -0.00595 0.87260
O O_12_2 -0.00389 1.17558 0.02015
O O_12_3 0.49078 -0.21149 0.95468
Si Si2 0.22463 0.75943 0.33876
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.628628

_iza_sc_FrameworkDensity = 9.486047

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55 
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65

loop_
_iza_sc_VertexSymbols
3.6.4.6.0.0
3.4.3.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.185956 0.156688 0.577347
EDGE 1 -0.185956 -0.156688 0.422653
EDGE 1 0.224627 -0.240565 1.338764
EDGE 1 -0.224627 -0.759435 1.661236
EDGE 1 0.775373 1.240565 -0.338764
ATOM 2 4 0.224627 0.759435 0.338764
EDGE 2 -0.224627 0.240565 0.661236
EDGE 2 0.185956 1.156688 -0.422653
EDGE 2 -0.185956 -0.156688 1.422653
EDGE 2 0.814044 1.843312 -0.577347

#MMJT_TO_anneal_parms 21 25.458784496 26.539176627 14.629123356 0.232868387 2.676629647 2.872389674 0.185956130 0.156688183 0.577347387 0.224627294 0.759434692 0.338764347 0.228809733 -0.005951717 0.872599746 -0.003886302 1.175577096 0.020147338 0.490780751 -0.211488843 0.954682218 0.628628398
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 7 1
# 0 11 1
# 0 24 1
# 1 13 1

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2L_2_443171

CIF file

CGD file