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83L_2_131

Structure Data

Name

83L_2_131

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.40

FD (T/1000 Å³)

11.647

UC volume (Å³)

1373.731

avg. TD₁₀

418

Lattice Parameters

7.605

23.753

90.000

Topological Data

CS and VS

CS T1	1 4 9 17 27 37 48 59 69 80 91 101 112 123 133 144
VS T1	4.8.4.8.4.8
CS T2	1 4 7 10 18 31 43 53 64 75 85 96 107 117 128 139
VS T2	4.4.4.4.4.8

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_131_2D_bgbmin.cif
# energy = 0.396974
#FD = 11.65 T-atoms/1000 Angstroms^3

_cell_length_a           7.6049
_cell_length_b           7.6049
_cell_length_c           23.7528
_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 0.00001 0.29933 0.18459
O O_11_1 0.50000 0.00000 0.21454
O O_11_2 0.17873 0.17755 0.19894
O O_12_1 0.34285 0.06039 0.11991
Si Si2 0.27434 0.07153 0.05639
O O_22_1 0.12013 0.20519 0.05470
O O_22_2 0.39305 0.12104 0.00000

_iza_sc_Energy_eV_TO2 = 0.396974

_iza_sc_FrameworkDensity = 11.647092

_iza_sc_avgTD10 = 416.500

loop_
_iza_sc_CoordinationSequence
1 4 9 17 27 37 48 59 69 80 91 101 112 123 133 144 
1 4 7 10 18 31 43 53 64 75 85 96 107 117 128 139

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.8
4.4.4.4.4.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000005 0.299335 0.184586
EDGE 1 -0.000005 0.700665 0.184586
EDGE 1 -0.299335 0.000005 0.184586
EDGE 1 -0.071532 0.274335 0.056386
EDGE 1 0.299335 -0.000005 0.184586
ATOM 2 4 0.274335 0.071532 0.056386
EDGE 2 -0.071532 0.274335 0.056386
EDGE 2 0.274335 0.071532 -0.056386
EDGE 2 0.299335 -0.000005 0.184586
EDGE 2 0.071532 -0.274335 0.056386

#MMJT_TO_anneal_parms 20 7.604907399 23.752789791 0.000005251 0.299334510 0.184585723 0.274335444 0.071531843 0.056385516 0.214538646 0.178731203 0.177548607 0.198935341 0.342851294 0.060389634 0.119911135 0.120126468 0.205189872 0.054696198 0.393053282 0.121037982 0.396974138
# Graph Descriptor
# 83
# 2
# 0 0 
# 5
# 0 2 0
# 0 5 0
# 0 5 1
# 1 5 1
# 1 17 1

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83L_2_131

CIF file

CGD file