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2L_2_406387

Structure Data

Name

2L_2_406387

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

11.710

UC volume (Å³)

341.594

avg. TD₁₀

216

Lattice Parameters

22.048

12.553

5.073

82.887

103.679

164.203

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_406387_2D_bgbmin.cif
# energy = 0.624845
#FD = 11.71 T-atoms/1000 Angstroms^3

_cell_length_a           22.0477
_cell_length_b           12.5528
_cell_length_c           5.0727
_cell_angle_alpha        82.8870
_cell_angle_beta         103.6794
_cell_angle_gamma        164.2033
_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 0.22251 0.45898 0.08336
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.13156 0.41534 0.19786
O O_12_2 0.24389 0.53548 0.78158
O O_12_3 0.49910 -0.13784 0.31283
Si Si2 0.29488 0.70431 0.54533
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.624845

_iza_sc_FrameworkDensity = 11.709770

_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 0.222507 0.458982 0.083358
EDGE 1 -0.222507 -0.458982 -0.083358
EDGE 1 0.294883 0.704307 0.545331
EDGE 1 0.294883 0.704307 -0.454669
EDGE 1 0.705117 1.295693 0.454669
ATOM 2 4 0.294883 0.704307 0.545331
EDGE 2 0.705117 1.295693 0.454669
EDGE 2 0.222507 0.458982 0.083358
EDGE 2 0.222507 0.458982 1.083358
EDGE 2 0.777493 1.541018 0.916642

#MMJT_TO_anneal_parms 21 22.047658049 12.552783602 5.072740229 1.446651373 1.809546747 2.865888518 0.222507441 0.458981574 0.083357701 0.294882754 0.704307080 0.545331242 0.131560154 0.415337201 0.197861845 0.243887904 0.535479854 0.781578211 0.499095535 -0.137837148 0.312827342 0.624844745
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 2 1
# 0 25 1
# 1 25 1

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2L_2_406387

CIF file

CGD file