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83L_2_742

Structure Data

Name

83L_2_742

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

6.126

UC volume (Å³)

1958.989

avg. TD₁₀

223

Lattice Parameters

9.550

21.480

90.000

Topological Data

CS and VS

CS T1	1 4 9 14 15 16 24 32 33 34 39 44 48 52 57 62
VS T1	3.4.8_{2}.8_{2}.8_{2}.8_{2}
CS T2	1 4 7 11 18 23 24 25 30 38 42 43 48 53 54 58
VS T2	3.4.4.8_{2}.4.8_{2}

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_742_2D_bgbmin.cif
# energy = 0.183583
#FD = 6.13 T-atoms/1000 Angstroms^3

_cell_length_a           9.5499
_cell_length_b           9.5499
_cell_length_c           21.4800
_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 0.12935 0.17270 0.42844
O O_11_1 0.20164 0.02897 0.40003
O O_11_2 0.11012 0.14636 0.50000
O O_12_1 0.23210 0.30958 0.43541
Si Si2 0.30740 0.36474 0.50000
O O_22_1 0.30827 0.53369 0.50000

_iza_sc_Energy_eV_TO2 = 0.183583

_iza_sc_FrameworkDensity = 6.125582

_iza_sc_avgTD10 = 222.333

loop_
_iza_sc_CoordinationSequence
1 4 7 11 18 23 24 25 30 38 42 43 48 53 54 58 
1 4 9 14 15 16 24 32 33 34 39 44 48 52 57 62

loop_
_iza_sc_VertexSymbols
3.4.4.8_{2}.4.8_{2}
3.4.8_{2}.8_{2}.8_{2}.8_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.129349 0.172699 0.428441
EDGE 1 -0.172699 0.129349 0.428441
EDGE 1 0.129349 0.172699 0.571559
EDGE 1 0.307398 0.364744 0.500000
EDGE 1 0.172699 -0.129349 0.428441
ATOM 2 4 0.307398 0.364744 0.500000
EDGE 2 0.635256 0.307398 0.500000
EDGE 2 0.129349 0.172699 0.428441
EDGE 2 0.364744 0.692602 0.500000
EDGE 2 0.129349 0.172699 0.571559

#MMJT_TO_anneal_parms 17 9.549926913 21.479977390 0.129348655 0.172698771 0.428441469 0.307397921 0.364743802 0.201636722 0.028965586 0.400030957 0.110122947 0.146355769 0.232098431 0.309584839 0.435413678 0.308269628 0.533691767 0.183583109
# Graph Descriptor
# 83
# 2
# 0 14 
# 4
# 0 5 0
# 0 18 0
# 0 0 1
# 1 6 1

Viewer

83L_2_742

CIF file

CGD file