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81L_2_7779

Structure Data

Name

81L_2_7779

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.93

FD (T/1000 Å³)

19.906

UC volume (Å³)

401.884

avg. TD₁₀

220

Lattice Parameters

7.509

7.127

90.000

Topological Data

CS and VS

CS T1	1 4 6 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	3.8.3.8.3.0

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_81L_2_7779_2D_bgbmin.cif
# energy = 0.934949
#FD = 19.91 T-atoms/1000 Angstroms^3

_cell_length_a           7.5092
_cell_length_b           7.5092
_cell_length_c           7.1271
_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 0.13180 0.37183 0.77812
O O_11_1 0.50000 0.00000 0.37037
O O_12_1 0.28387 0.21525 0.78217
O O_12_2 0.25949 0.51350 0.88317
O O_12_3 0.24275 0.00682 0.11340
Si Si2 0.35835 0.14018 0.00000
O O_22_1 0.00000 0.50000 1.08128

_iza_sc_Energy_eV_TO2 = 0.934949

_iza_sc_FrameworkDensity = 19.906436

_iza_sc_avgTD10 = 219.000

loop_
_iza_sc_CoordinationSequence
1 4 6 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 6 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
3.8.3.8.3.0
3.8.3.8.3.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.131803 0.371830 0.778120
EDGE 1 -0.131803 0.628170 0.778120
EDGE 1 0.358348 0.140181 1.000000
EDGE 1 0.140181 0.641652 1.000000
EDGE 1 -0.140181 0.358348 1.000000
ATOM 2 4 0.358348 0.140181 0.000000
EDGE 2 0.641652 -0.140181 0.000000
EDGE 2 0.131803 0.371830 -0.221880
EDGE 2 0.628170 0.131803 0.221880
EDGE 2 0.371830 -0.131803 0.221880

#MMJT_TO_anneal_parms 19 7.509164034 7.127107359 0.131803222 0.371830030 0.778119778 0.358347648 0.140181085 0.000000079 0.370367425 0.283870953 0.215248277 0.782172944 0.259485255 0.513497053 0.883174178 0.242753159 0.006820174 0.113401072 1.081278598 0.934948944
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 6 0
# 0 1 1
# 0 19 1
# 0 22 1
# 1 9 1

Viewer

81L_2_7779

CIF file

CGD file