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85L_2_6190

Structure Data

Name

85L_2_6190

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.94

FD (T/1000 Å³)

27.967

UC volume (Å³)

572.101

avg. TD₁₀

218

Lattice Parameters

10.513

5.176

90.000

Topological Data

CS and VS

CS T1	1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56
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_85L_2_6190_2D_bgbmin.cif
# energy = 0.943368
#FD = 27.97 T-atoms/1000 Angstroms^3

_cell_length_a           10.5132
_cell_length_b           10.5132
_cell_length_c           5.1761
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n:1'
_symmetry_Int_Tables_number 85

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10938 0.12484 0.29240
O O_11_1 0.50000 0.50000 0.25424
O O_12_1 0.27100 0.09491 0.24810
O O_12_2 0.43118 0.25371 -0.10381
O O_12_3 0.12396 0.18718 0.58050
Si Si2 0.36150 0.21617 0.17341
O O_22_1 0.25000 0.25000 0.00000

_iza_sc_Energy_eV_TO2 = 0.943368

_iza_sc_FrameworkDensity = 27.967069

_iza_sc_avgTD10 = 217.500

loop_
_iza_sc_CoordinationSequence
1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56 
1 4 7 13 16 17 27 27 28 40 38 40 52 50 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 0.109385 0.124842 0.292401
EDGE 1 -0.109385 -0.124842 0.292401
EDGE 1 0.361497 0.216170 0.173406
EDGE 1 0.138503 0.283830 -0.173406
EDGE 1 0.138503 0.283830 0.826594
ATOM 2 4 0.361497 0.216170 0.173406
EDGE 2 0.138503 0.283830 -0.173406
EDGE 2 0.109385 0.124842 0.292401
EDGE 2 0.390615 0.375158 -0.292401
EDGE 2 0.390615 0.375158 0.707599

#MMJT_TO_anneal_parms 18 10.513192686 5.176113387 0.109384554 0.124842376 0.292401307 0.361496627 0.216170022 0.173406433 0.254236142 0.271004792 0.094905147 0.248102025 0.431181120 0.253712241 -0.103811857 0.123956851 0.187180527 0.580501231 0.943368267
# Graph Descriptor
# 85
# 2
# 0 0 
# 5
# 0 1 0
# 0 0 1
# 0 9 1
# 0 10 1
# 1 9 1

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85L_2_6190

CIF file

CGD file