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81L_2_9145

Structure Data

Name

81L_2_9145

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

10.213

UC volume (Å³)

783.286

avg. TD₁₀

Lattice Parameters

11.859

5.570

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_9145_1D_bgbmin.cif
# energy = 0.117792
#FD = 10.21 T-atoms/1000 Angstroms^3

_cell_length_a           11.8589
_cell_length_b           11.8589
_cell_length_c           5.5697
_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 0.00001 0.18960 0.00001
O O_11_1 0.11087 0.11094 -0.00010
O O_12_1 0.26317 0.00045 0.24997
O O_12_2 0.26320 0.00034 0.74991
Si Si2 0.18951 0.00060 0.49995
O O_22_1 0.11048 0.11119 0.50006

_iza_sc_Energy_eV_TO2 = 0.117792

_iza_sc_FrameworkDensity = 10.213444

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000010 0.189605 0.000014
EDGE 1 0.189605 -0.000010 -0.000014
EDGE 1 -0.000596 0.189512 -0.499950
EDGE 1 -0.000596 0.189512 0.500050
EDGE 1 -0.189605 0.000010 -0.000014
ATOM 2 4 0.189512 0.000596 0.499950
EDGE 2 0.000596 -0.189512 0.500050
EDGE 2 0.189605 -0.000010 -0.000014
EDGE 2 0.189605 -0.000010 0.999986
EDGE 2 -0.000596 0.189512 0.500050

#MMJT_TO_anneal_parms 20 11.858880171 5.569682172 0.000009939 0.189604621 0.000013742 0.189512408 0.000595999 0.499949802 0.110873548 0.110940608 -0.000098318 0.263166447 0.000448090 0.249966932 0.263202303 0.000343264 0.749912992 0.110476582 0.111192837 0.500058618 0.117791875
# Graph Descriptor
# 81
# 2
# 0 0 
# 4
# 0 15 0
# 0 21 1
# 0 22 1
# 1 16 1

Viewer

81L_2_9145

CIF file

CGD file