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83L_2_132

Structure Data

Name

83L_2_132

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

20.694

UC volume (Å³)

773.179

avg. TD₁₀

496

Lattice Parameters

7.312

14.463

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 33 46 58 66 77 89 98 109 121 130 141 153
VS T1	4.5.5.5.8.8
CS T2	1 4 9 17 30 45 55 64 77 87 96 109 119 128 141 151
VS T2	4.5.4.5.4.8_{3}

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_132_2D_bgbmin.cif
# energy = 0.127414
#FD = 20.69 T-atoms/1000 Angstroms^3

_cell_length_a           7.3117
_cell_length_b           7.3117
_cell_length_c           14.4625
_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 0.00000 0.29089 0.28096
O O_11_1 0.50000 0.00000 0.32026
O O_11_2 0.18114 0.17892 0.31662
O O_12_1 0.29126 0.05716 0.17157
Si Si2 0.37092 0.22657 0.10812
O O_22_1 0.26674 0.41642 0.12940
O O_22_2 0.34647 0.17489 0.00000

_iza_sc_Energy_eV_TO2 = 0.127414

_iza_sc_FrameworkDensity = 20.693965

_iza_sc_avgTD10 = 495.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 33 46 58 66 77 89 98 109 121 130 141 153 
1 4 9 17 30 45 55 64 77 87 96 109 119 128 141 151

loop_
_iza_sc_VertexSymbols
4.5.5.5.8.8
4.5.4.5.4.8_{3}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000000 0.290887 0.280959
EDGE 1 -0.000000 0.709113 0.280959
EDGE 1 -0.290887 0.000000 0.280959
EDGE 1 -0.226566 0.370918 0.108118
EDGE 1 0.290887 -0.000000 0.280959
ATOM 2 4 0.370918 0.226566 0.108118
EDGE 2 0.773434 0.370918 0.108118
EDGE 2 0.370918 0.226566 -0.108118
EDGE 2 0.290887 -0.000000 0.280959
EDGE 2 0.226566 0.629082 0.108118

#MMJT_TO_anneal_parms 20 7.311665014 14.462511088 0.000000004 0.290887101 0.280959059 0.370918116 0.226565844 0.108118011 0.320264994 0.181144193 0.178917421 0.316619794 0.291255996 0.057161976 0.171568512 0.266741427 0.416416506 0.129403184 0.346470700 0.174892892 0.127414392
# Graph Descriptor
# 83
# 2
# 0 0 
# 5
# 0 2 0
# 0 5 0
# 0 5 1
# 1 6 1
# 1 17 1

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83L_2_132

CIF file

CGD file