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83L_2_166

Structure Data

Name

83L_2_166

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.57

FD (T/1000 Å³)

12.992

UC volume (Å³)

1231.505

avg. TD₁₀

295

Lattice Parameters

6.962

25.409

90.000

Topological Data

CS and VS

CS T1	1 4 10 17 22 27 32 37 43 48 53 59 64 69 75 80
VS T1	4.4.5.5_{2}.5.8

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_83L_2_166_2D_bgbmin.cif
# energy = 0.570794
#FD = 12.99 T-atoms/1000 Angstroms^3

_cell_length_a           6.9619
_cell_length_b           6.9619
_cell_length_c           25.4086
_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 0.17486 0.44264 0.22675
O O_11_1 0.50000 0.00000 0.18447
O O_11_2 0.34726 0.28400 0.22244
O O_12_1 0.33327 -0.06299 0.27652
Si Si2 0.30339 0.00000 0.33778
O O_22_1 0.00000 0.50000 0.36983
O O_22_2 0.18422 0.18631 0.35546

_iza_sc_Energy_eV_TO2 = 0.570794

_iza_sc_FrameworkDensity = 12.992116

_iza_sc_avgTD10 = 294.000

loop_
_iza_sc_CoordinationSequence
1 4 10 17 22 27 32 37 43 48 53 59 64 69 75 80 
1 4 10 17 22 27 32 37 43 48 53 59 64 69 75 80

loop_
_iza_sc_VertexSymbols
4.4.5.5_{2}.5.8
4.4.5.5_{2}.5.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.174865 0.442642 0.226751
EDGE 1 -0.174865 0.557358 0.226751
EDGE 1 0.557358 0.174865 0.226751
EDGE 1 -0.000000 0.303387 0.337783
EDGE 1 0.442642 0.825135 0.226751
ATOM 2 4 0.303387 0.000000 0.337783
EDGE 2 0.696613 -0.000000 0.337783
EDGE 2 -0.000000 0.303387 0.337783
EDGE 2 0.442642 -0.174865 0.226751
EDGE 2 0.000000 -0.303387 0.337783

#MMJT_TO_anneal_parms 19 6.961934085 25.408572924 0.174864943 0.442642021 0.226750818 0.303386935 0.000000410 0.337783362 0.184470790 0.347260448 0.284003959 0.222437526 0.333266262 -0.062985974 0.276522061 0.369830547 0.184221653 0.186311780 0.355464984 0.570794048
# Graph Descriptor
# 83
# 2
# 0 0 
# 5
# 0 2 0
# 0 6 0
# 0 5 1
# 1 3 1
# 1 5 1

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83L_2_166

CIF file

CGD file