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81L_2_7769

Structure Data

Name

81L_2_7769

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

10.232

UC volume (Å³)

781.853

avg. TD₁₀

270

Lattice Parameters

7.251

14.870

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77
VS T1	4.4.4.8.4.8

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_7769_2D_bgbmin.cif
# energy = 0.020511
#FD = 10.23 T-atoms/1000 Angstroms^3

_cell_length_a           7.2512
_cell_length_b           7.2512
_cell_length_c           14.8698
_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 0.29210 0.89182
O O_11_1 0.50000 0.00000 0.14874
O O_12_1 0.00009 0.30136 1.00000
O O_12_2 -0.18262 0.18265 0.14185
O O_12_3 0.18276 0.18273 0.14183
Si Si2 0.00005 0.29211 0.10817
O O_22_1 0.50000 0.00000 0.85127

_iza_sc_Energy_eV_TO2 = 0.020511

_iza_sc_FrameworkDensity = 10.232136

_iza_sc_avgTD10 = 269.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77 
1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8
4.4.4.8.4.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000009 0.292103 0.891822
EDGE 1 -0.000009 0.707897 0.891822
EDGE 1 0.000045 0.292111 1.108171
EDGE 1 0.292111 -0.000045 0.891829
EDGE 1 -0.292111 0.000045 0.891829
ATOM 2 4 0.000045 0.292111 0.108171
EDGE 2 -0.000045 0.707889 0.108171
EDGE 2 0.000009 0.292103 -0.108178
EDGE 2 -0.292103 0.000009 0.108178
EDGE 2 0.292103 -0.000009 0.108178

#MMJT_TO_anneal_parms 19 7.251193535 14.869785171 0.000009115 0.292102974 0.891821651 0.000045238 0.292110602 0.108170555 0.148737220 0.000090187 0.301356908 0.999996723 -0.182618727 0.182648568 0.141853093 0.182762556 0.182730495 0.141834234 0.851268654 0.020510516
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 6 0
# 0 1 1
# 0 16 1
# 0 22 1
# 1 6 1

Viewer

81L_2_7769

CIF file

CGD file