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55L_2_737

Structure Data

Name

55L_2_737

Type Code

n/a

Spacegroup

P b a m

Energy (eV/TO₂)

0.73

FD (T/1000 Å³)

31.521

UC volume (Å³)

507.586

avg. TD₁₀

685

Lattice Parameters

6.065

6.162

13.581

90.000

Topological Data

CS and VS

CS T1	1 4 12 25 41 60 77 94 110 126 142 158 174 190 206 222
VS T1	5.5.5.6.6.8
CS T2	1 4 10 22 40 59 76 92 108 124 140 156 172 188 204 220
VS T2	4.5.4.5.8_{3}.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_737_2D_bgbmin.cif
# energy = 0.728003
#FD = 31.52 T-atoms/1000 Angstroms^3

_cell_length_a           6.0652
_cell_length_b           6.1622
_cell_length_c           13.5809
_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 0.00551 0.23739 0.32443
O O_11_1 0.50000 0.50000 0.30121
O O_11_2 0.25598 0.24688 0.37976
O O_12_1 0.00530 0.29588 0.20993
Si Si2 0.13646 0.26387 0.10539
O O_22_1 0.00622 0.28187 0.00000
O O_22_2 0.22064 -0.00121 0.10578

_iza_sc_Energy_eV_TO2 = 0.728003

_iza_sc_FrameworkDensity = 31.521257

_iza_sc_avgTD10 = 684.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 41 60 77 94 110 126 142 158 174 190 206 222 
1 4 10 22 40 59 76 92 108 124 140 156 172 188 204 220

loop_
_iza_sc_VertexSymbols
5.5.5.6.6.8
4.5.4.5.8_{3}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.005514 0.237389 0.324433
EDGE 1 -0.005514 -0.237389 0.324433
EDGE 1 0.505514 0.262611 0.324433
EDGE 1 0.136463 0.263871 0.105388
EDGE 1 -0.494486 0.262611 0.324433
ATOM 2 4 0.136463 0.263871 0.105388
EDGE 2 0.136463 0.263871 -0.105388
EDGE 2 0.363537 0.763871 0.105388
EDGE 2 0.005514 0.237389 0.324433
EDGE 2 0.363537 -0.236129 0.105388

#MMJT_TO_anneal_parms 21 6.065245756 6.162245406 13.580915816 0.005514025 0.237389038 0.324433369 0.136463277 0.263870825 0.105388253 0.301208305 0.255977865 0.246880805 0.379757787 0.005299263 0.295882541 0.209928562 0.006221117 0.281872436 0.220644796 -0.001205795 0.105780727 0.728002834
# Graph Descriptor
# 55
# 2
# 0 0 
# 5
# 0 1 0
# 0 23 0
# 0 0 1
# 1 21 1
# 1 25 1

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55L_2_737

CIF file

CGD file