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81L_2_7771

Structure Data

Name

81L_2_7771

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.94

FD (T/1000 Å³)

23.829

UC volume (Å³)

335.725

avg. TD₁₀

338

Lattice Parameters

6.122

8.959

90.000

Topological Data

CS and VS

CS T1	1 4 7 15 21 33 34 45 57 50 69 81 66 93 105 82
VS T1	3.8.3.8.4.0
CS T2	1 4 8 13 25 28 39 45 48 63 65 68 87 85 88 111
VS T2	3.4.8.0.8.0

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_81L_2_7771_1D_bgbmin.cif
# energy = 0.939490
#FD = 23.83 T-atoms/1000 Angstroms^3

_cell_length_a           6.1217
_cell_length_b           6.1217
_cell_length_c           8.9586
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4'
_symmetry_Int_Tables_number 81

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20224 0.29777 0.81791
O O_11_1 0.50000 0.00000 0.22976
O O_12_1 0.22391 0.27594 0.99957
O O_12_2 -0.04222 0.20059 0.24589
O O_12_3 0.45785 0.29937 0.75417
Si Si2 0.15200 0.34795 0.16247
O O_22_1 0.50000 0.00000 0.91764

_iza_sc_Energy_eV_TO2 = 0.939490

_iza_sc_FrameworkDensity = 23.829230

_iza_sc_avgTD10 = 337.500

loop_
_iza_sc_CoordinationSequence
1 4 8 13 25 28 39 45 48 63 65 68 87 85 88 111 
1 4 7 15 21 33 34 45 57 50 69 81 66 93 105 82

loop_
_iza_sc_VertexSymbols
3.4.8.0.8.0
3.8.3.8.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.202236 0.297775 0.817915
EDGE 1 -0.202236 0.702225 0.817915
EDGE 1 0.151996 0.347946 1.162465
EDGE 1 0.347946 -0.151996 0.837535
EDGE 1 0.652054 0.151996 0.837535
ATOM 2 4 0.151996 0.347946 0.162465
EDGE 2 -0.151996 0.652054 0.162465
EDGE 2 0.202236 0.297775 -0.182085
EDGE 2 -0.297775 0.202236 0.182085
EDGE 2 0.297775 0.797764 0.182085

#MMJT_TO_anneal_parms 19 6.121679288 8.958572696 0.202235531 0.297774717 0.817914788 0.151996140 0.347946198 0.162465333 0.229760596 0.223911207 0.275941012 0.999574384 -0.042217498 0.200587793 0.245891202 0.457849344 0.299372953 0.754165552 0.917644557 0.939490027
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 6 0
# 0 1 1
# 0 16 1
# 0 25 1
# 1 6 1

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81L_2_7771

CIF file

CGD file