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83L_2_801

Structure Data

Name

83L_2_801

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

18.193

UC volume (Å³)

439.723

avg. TD₁₀

137

Lattice Parameters

12.574

2.781

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16
VS T1	4.4.4.4.8.0

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_83L_2_801_1D_bgbmin.cif
# energy = 0.098557
#FD = 18.19 T-atoms/1000 Angstroms^3

_cell_length_a           12.5740
_cell_length_b           12.5740
_cell_length_c           2.7812
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m'
_symmetry_Int_Tables_number 83

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06019 0.31915 0.50000
O O_11_1 0.06717 0.38820 0.00000
O O_12_1 0.15572 0.23376 0.50000
O O_12_2 0.25408 0.05089 0.50000
Si Si2 0.27138 0.17852 0.50000
O O_22_1 0.33244 0.21154 0.00000

_iza_sc_Energy_eV_TO2 = 0.098557

_iza_sc_FrameworkDensity = 18.193375

_iza_sc_avgTD10 = 136.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16 
1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16

loop_
_iza_sc_VertexSymbols
4.4.4.4.8.0
4.4.4.4.8.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.060194 0.319152 0.500000
EDGE 1 0.060194 0.319152 -0.500000
EDGE 1 0.271383 0.178520 0.500000
EDGE 1 -0.178520 0.271383 0.500000
EDGE 1 0.060194 0.319152 1.500000
ATOM 2 4 0.271383 0.178520 0.500000
EDGE 2 0.271383 0.178520 -0.500000
EDGE 2 0.060194 0.319152 0.500000
EDGE 2 0.319152 -0.060194 0.500000
EDGE 2 0.271383 0.178520 1.500000

#MMJT_TO_anneal_parms 14 12.574013004 2.781178723 0.060193990 0.319152049 0.271383259 0.178520484 0.067170270 0.388204406 0.155723711 0.233759455 0.254084228 0.050892363 0.332437575 0.211536140 0.098556660
# Graph Descriptor
# 83
# 2
# 14 14 
# 4
# 0 17 0
# 0 0 1
# 0 5 1
# 1 17 1

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83L_2_801

CIF file

CGD file