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81L_2_9812

Structure Data

Name

81L_2_9812

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

21.511

UC volume (Å³)

371.914

avg. TD₁₀

335

Lattice Parameters

6.136

9.879

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 20 28 36 44 52 60 68 76 84 92 100 108
VS T1	4.4.4.8.4.0

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_81L_2_9812_2D_bgbmin.cif
# energy = 0.590374
#FD = 21.51 T-atoms/1000 Angstroms^3

_cell_length_a           6.1358
_cell_length_b           6.1358
_cell_length_c           9.8787
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4'
_symmetry_Int_Tables_number 81

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24612 0.25396 0.83858
O O_12_1 0.27630 0.27433 1.00001
O O_12_2 0.00105 0.29515 0.22197
O O_12_3 0.29409 0.49912 0.76448
O O_12_4 0.25119 -0.00055 0.18183
Si Si2 0.25579 0.24515 0.16145

_iza_sc_Energy_eV_TO2 = 0.590374

_iza_sc_FrameworkDensity = 21.510569

_iza_sc_avgTD10 = 334.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 20 28 36 44 52 60 68 76 84 92 100 108 
1 4 8 13 20 28 36 44 52 60 68 76 84 92 100 108

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.0
4.4.4.8.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.246116 0.253963 0.838584
EDGE 1 0.255793 0.245150 1.161455
EDGE 1 0.245150 -0.255793 0.838545
EDGE 1 0.245150 0.744207 0.838545
EDGE 1 -0.245150 0.255793 0.838545
ATOM 2 4 0.255793 0.245150 0.161455
EDGE 2 0.246116 0.253963 -0.161416
EDGE 2 -0.253963 0.246116 0.161416
EDGE 2 0.746037 0.246116 0.161416
EDGE 2 0.253963 -0.246116 0.161416

#MMJT_TO_anneal_parms 20 6.135769087 9.878706419 0.246116491 0.253962851 0.838583554 0.255793015 0.245150267 0.161454746 0.276304729 0.274330399 1.000006141 0.001054919 0.295152468 0.221969746 0.294086356 0.499116957 0.764482322 0.251188207 -0.000553171 0.181829678 0.590373811
# Graph Descriptor
# 81
# 2
# 0 0 
# 4
# 0 1 1
# 0 16 1
# 0 19 1
# 0 22 1

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81L_2_9812

CIF file

CGD file