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57L_2_43115

Structure Data

Name

57L_2_43115

Type Code

dhb

Spacegroup

P b c m

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

7.608

UC volume (Å³)

2103.047

avg. TD₁₀

246

Lattice Parameters

5.022

5.045

83.006

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 18 20 30 30 32 46 42 44 62 54 56 78
VS T1	3.3.5.5.0.0
CS T2	1 4 10 12 18 24 24 32 38 36 46 52 48 60 66 60
VS T2	3.5.5.5.0.0

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_57L_2_43115_2D_bgbmin.cif
# energy = 0.482699
#FD = 7.61 T-atoms/1000 Angstroms^3

_cell_length_a           5.0221
_cell_length_b           5.0449
_cell_length_c           83.0063
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c m'
_symmetry_Int_Tables_number 57

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08111 0.57077 0.08968
O O_11_1 -0.10029 0.78881 0.08008
O O_12_1 0.38773 0.72585 0.09131
O O_12_2 0.07960 0.99219 0.10689
Si Si2 0.36842 0.84308 0.10916
O O_22_1 0.58899 1.05148 0.11710

_iza_sc_Energy_eV_TO2 = 0.482699

_iza_sc_FrameworkDensity = 7.607927

_iza_sc_avgTD10 = 245.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 18 20 30 30 32 46 42 44 62 54 56 78 
1 4 10 12 18 24 24 32 38 36 46 52 48 60 66 60

loop_
_iza_sc_VertexSymbols
3.3.5.5.0.0
3.5.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.081111 0.570771 0.089675
EDGE 1 -0.081111 1.070771 0.089675
EDGE 1 0.368421 0.843079 0.109160
EDGE 1 -0.368421 0.343079 0.109160
EDGE 1 -0.081111 0.070771 0.089675
ATOM 2 4 0.368421 0.843079 0.109160
EDGE 2 0.631579 1.343079 0.109160
EDGE 2 0.081111 0.570771 0.089675
EDGE 2 -0.081111 1.070771 0.089675
EDGE 2 0.631579 0.343079 0.109160

#MMJT_TO_anneal_parms 21 5.022143201 5.044912401 83.006270648 0.081110819 0.570771176 0.089675409 0.368421427 0.843078863 0.109160470 -0.100286133 0.788808335 0.080083910 0.387734939 0.725851440 0.091314672 0.079597197 0.992191121 0.106890687 0.588985368 1.051480601 0.117101622 0.482699411
# Graph Descriptor
# 57
# 2
# 0 0 
# 4
# 0 18 0
# 0 0 1
# 0 19 1
# 1 20 1

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57L_2_43115

CIF file

CGD file