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55L_2_821

Structure Data

Name

55L_2_821

Type Code

cqb

Spacegroup

P b a m

Energy (eV/TO₂)

0.57

FD (T/1000 Å³)

13.625

UC volume (Å³)

1174.319

avg. TD₁₀

235

Lattice Parameters

6.928

8.512

19.912

90.000

Topological Data

CS and VS

CS T1	1 4 9 12 18 20 26 30 33 39 42 47 50 56 59 63
VS T1	3.5.5.5.0.0
CS T2	1 4 8 14 15 23 25 29 35 37 43 46 52 54 60 64
VS T2	3.5.3.5.0.0

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_55L_2_821_2D_bgbmin.cif
# energy = 0.570853
#FD = 13.62 T-atoms/1000 Angstroms^3

_cell_length_a           6.9281
_cell_length_b           8.5125
_cell_length_c           19.9120
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a m'
_symmetry_Int_Tables_number 55

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.15203 0.21535
O O_11_1 0.50000 0.50000 0.16285
O O_12_1 0.14303 0.14466 0.28479
O O_12_2 0.28657 0.40267 0.23546
O O_12_3 -0.07200 0.33246 0.19480
Si Si2 0.33022 0.05737 0.25581
O O_22_1 0.00000 0.50000 0.30806

_iza_sc_Energy_eV_TO2 = 0.570853

_iza_sc_FrameworkDensity = 13.624882

_iza_sc_avgTD10 = 234.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 15 23 25 29 35 37 43 46 52 54 60 64 
1 4 9 12 18 20 26 30 33 39 42 47 50 56 59 63

loop_
_iza_sc_VertexSymbols
3.5.3.5.0.0
3.5.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000000 0.152033 0.215349
EDGE 1 -0.000000 -0.152033 0.215349
EDGE 1 0.330218 0.057368 0.255814
EDGE 1 -0.330218 -0.057368 0.255814
EDGE 1 -0.169782 0.442632 0.255814
ATOM 2 4 0.330218 0.057368 0.255814
EDGE 2 0.669782 -0.057368 0.255814
EDGE 2 0.000000 0.152033 0.215349
EDGE 2 -0.000000 -0.152033 0.215349
EDGE 2 0.500000 0.347967 0.215349

#MMJT_TO_anneal_parms 20 6.928115895 8.512506843 19.911987833 0.000000015 0.152032679 0.215348641 0.330218469 0.057368050 0.255814382 0.162849511 0.143030376 0.144660711 0.284791340 0.286572572 0.402668469 0.235460262 -0.072000127 0.332458096 0.194797739 0.308057447 0.570853232
# Graph Descriptor
# 55
# 2
# 0 0 
# 5
# 0 1 0
# 0 0 1
# 0 1 1
# 0 24 1
# 1 3 1

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55L_2_821

CIF file

CGD file