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83L_2_696

Structure Data

Name

83L_2_696

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

17.659

UC volume (Å³)

679.539

avg. TD₁₀

358

Lattice Parameters

7.592

11.790

90.000

Topological Data

CS and VS

CS T1	1 4 7 11 20 30 37 45 54 61 69 78 85 93 102 109
VS T1	4.4.4.4.4.6
CS T2	1 4 9 16 24 32 40 48 56 64 72 80 88 96 104 112
VS T2	4.6.4.8.4.8

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_83L_2_696_2D_bgbmin.cif
# energy = 0.417482
#FD = 17.66 T-atoms/1000 Angstroms^3

_cell_length_a           7.5918
_cell_length_b           7.5918
_cell_length_c           11.7903
_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 0.19993 0.48204 0.24400
O O_11_1 0.50000 0.00000 0.18240
O O_11_2 0.33105 0.31134 0.21661
O O_12_1 0.14872 0.43282 0.37620
Si Si2 0.23264 0.44904 0.50000
O O_22_1 0.30697 0.63121 0.50000

_iza_sc_Energy_eV_TO2 = 0.417482

_iza_sc_FrameworkDensity = 17.659189

_iza_sc_avgTD10 = 357.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 24 32 40 48 56 64 72 80 88 96 104 112 
1 4 7 11 20 30 37 45 54 61 69 78 85 93 102 109

loop_
_iza_sc_VertexSymbols
4.6.4.8.4.8
4.4.4.4.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.199932 0.482040 0.243997
EDGE 1 -0.199932 0.517960 0.243997
EDGE 1 0.517960 0.199932 0.243997
EDGE 1 0.232642 0.449036 0.500000
EDGE 1 0.482040 0.800068 0.243997
ATOM 2 4 0.232642 0.449036 0.500000
EDGE 2 0.550964 0.232642 0.500000
EDGE 2 0.199932 0.482040 0.243997
EDGE 2 0.449036 0.767358 0.500000
EDGE 2 0.199932 0.482040 0.756003

#MMJT_TO_anneal_parms 16 7.591773253 11.790277439 0.199932288 0.482040254 0.243997332 0.232642116 0.449036310 0.182399707 0.331052458 0.311337576 0.216610615 0.148721070 0.432821232 0.376199926 0.306969112 0.631206643 0.417482094
# Graph Descriptor
# 83
# 2
# 0 14 
# 4
# 0 2 0
# 0 6 0
# 0 0 1
# 1 6 1

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83L_2_696

CIF file

CGD file