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83L_2_669

Structure Data

Name

83L_2_669

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.17

FD (T/1000 Å³)

15.362

UC volume (Å³)

781.140

avg. TD₁₀

415

Lattice Parameters

7.115

15.432

90.000

Topological Data

CS and VS

CS T1	1 4 11 21 31 39 46 54 62 70 78 86 94 102 110 118
VS T1	4.5.5.5.6.8
CS T2	1 4 11 19 28 39 45 52 63 69 76 87 93 100 111 117
VS T2	4.6_{3}.5.5.5.5

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_669_2D_bgbmin.cif
# energy = 0.166272
#FD = 15.36 T-atoms/1000 Angstroms^3

_cell_length_a           7.1146
_cell_length_b           7.1146
_cell_length_c           15.4322
_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 0.02013 0.29810 0.31501
O O_11_1 0.50000 0.00000 0.26835
O O_11_2 0.19422 0.17247 0.28495
O O_12_1 0.06760 0.32261 0.41751
Si Si2 0.20061 0.37798 0.50000
O O_22_1 0.25886 0.60184 0.50000

_iza_sc_Energy_eV_TO2 = 0.166272

_iza_sc_FrameworkDensity = 15.362284

_iza_sc_avgTD10 = 413.667

loop_
_iza_sc_CoordinationSequence
1 4 11 21 31 39 46 54 62 70 78 86 94 102 110 118 
1 4 11 19 28 39 45 52 63 69 76 87 93 100 111 117

loop_
_iza_sc_VertexSymbols
4.5.5.5.6.8
4.6_{3}.5.5.5.5

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.020134 0.298103 0.315015
EDGE 1 -0.020134 0.701897 0.315015
EDGE 1 -0.298103 0.020134 0.315015
EDGE 1 0.200606 0.377980 0.500000
EDGE 1 0.298103 -0.020134 0.315015
ATOM 2 4 0.200606 0.377980 0.500000
EDGE 2 0.622020 0.200606 0.500000
EDGE 2 0.020134 0.298103 0.315015
EDGE 2 0.377980 0.799394 0.500000
EDGE 2 0.020134 0.298103 0.684985

#MMJT_TO_anneal_parms 16 7.114570097 15.432209939 0.020134164 0.298103273 0.315014623 0.200605903 0.377979721 0.268347135 0.194216499 0.172473627 0.284953598 0.067602653 0.322609380 0.417512996 0.258864953 0.601844110 0.166271793
# Graph Descriptor
# 83
# 2
# 0 14 
# 4
# 0 2 0
# 0 5 0
# 0 0 1
# 1 6 1

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83L_2_669

CIF file

CGD file