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81L_2_8312

Structure Data

Name

81L_2_8312

Type Code

cpj

Spacegroup

P -4

Energy (eV/TO₂)

0.78

FD (T/1000 Å³)

17.320

UC volume (Å³)

461.879

avg. TD₁₀

236

Lattice Parameters

7.788

7.616

90.000

Topological Data

CS and VS

CS T1	1 4 9 13 16 22 26 29 35 38 42 48 51 55 60 64
VS T1	3.4.6.6.0.0
CS T2	1 4 7 13 18 21 25 30 35 37 44 47 49 58 59 63
VS T2	3.3.4.6.0.0

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_81L_2_8312_2D_bgbmin.cif
# energy = 0.784768
#FD = 17.32 T-atoms/1000 Angstroms^3

_cell_length_a           7.7877
_cell_length_b           7.7877
_cell_length_c           7.6157
_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 0.18270 0.14081 0.04770
O O_11_1 0.15277 -0.05723 0.13209
O O_12_1 0.38167 0.11780 0.05159
O O_12_2 0.17798 0.34051 1.13067
Si Si2 0.50000 0.26100 0.00000
O O_22_1 0.37837 0.38418 -0.12926

_iza_sc_Energy_eV_TO2 = 0.784768

_iza_sc_FrameworkDensity = 17.320447

_iza_sc_avgTD10 = 235.000

loop_
_iza_sc_CoordinationSequence
1 4 9 13 16 22 26 29 35 38 42 48 51 55 60 64 
1 4 7 13 18 21 25 30 35 37 44 47 49 58 59 63

loop_
_iza_sc_VertexSymbols
3.4.6.6.0.0
3.3.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.182698 0.140809 0.047700
EDGE 1 0.140809 -0.182698 -0.047700
EDGE 1 0.499998 0.261000 0.000000
EDGE 1 0.261000 0.500002 -0.000000
EDGE 1 -0.140809 0.182698 -0.047700
ATOM 2 4 0.499998 0.261000 0.000000
EDGE 2 0.261000 0.500002 -0.000000
EDGE 2 0.182698 0.140809 0.047700
EDGE 2 0.859191 0.182698 -0.047700
EDGE 2 0.739000 0.499998 -0.000000

#MMJT_TO_anneal_parms 20 7.787700480 7.615745331 0.182697869 0.140809316 0.047699893 0.499998245 0.261000433 0.000000136 0.152774241 -0.057226482 0.132089463 0.381670537 0.117795039 0.051589805 0.177983159 0.340510697 1.130670682 0.378367933 0.384184065 -0.129259382 0.784767669
# Graph Descriptor
# 81
# 2
# 0 0 
# 4
# 0 15 0
# 0 0 1
# 0 18 1
# 1 18 1

Viewer

81L_2_8312

CIF file

CGD file