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83L_2_695

Structure Data

Name

83L_2_695

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.17

FD (T/1000 Å³)

14.099

UC volume (Å³)

851.110

avg. TD₁₀

415

Lattice Parameters

7.114

16.815

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_695_2D_bgbmin.cif
# energy = 0.166272
#FD = 14.10 T-atoms/1000 Angstroms^3

_cell_length_a           7.1145
_cell_length_b           7.1145
_cell_length_c           16.8150
_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 0.20190 0.47985 0.33023
O O_11_1 0.50000 0.00000 0.28740
O O_11_2 0.32755 0.30578 0.30264
O O_12_1 0.17738 0.43239 0.42429
Si Si2 0.12203 0.29939 0.50000
O O_22_1 -0.10183 0.24113 0.50000

_iza_sc_Energy_eV_TO2 = 0.166272

_iza_sc_FrameworkDensity = 14.099189

_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 0.201898 0.479853 0.330232
EDGE 1 -0.201898 0.520147 0.330232
EDGE 1 0.520147 0.201898 0.330232
EDGE 1 0.122026 0.299390 0.500000
EDGE 1 0.479853 0.798102 0.330232
ATOM 2 4 0.122026 0.299390 0.500000
EDGE 2 -0.299390 0.122026 0.500000
EDGE 2 0.201898 0.479853 0.330232
EDGE 2 0.299390 -0.122026 0.500000
EDGE 2 0.201898 0.479853 0.669768

#MMJT_TO_anneal_parms 16 7.114513365 16.814993682 0.201898448 0.479852573 0.330232479 0.122025934 0.299389637 0.287401340 0.327547339 0.305780227 0.302642678 0.177377646 0.432389790 0.424293787 -0.101834749 0.241130926 0.166271862
# Graph Descriptor
# 83
# 2
# 0 14 
# 4
# 0 2 0
# 0 6 0
# 0 0 1
# 1 5 1

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83L_2_695

CIF file

CGD file