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81L_2_7610

Structure Data

Name

81L_2_7610

Type Code

n/a

Spacegroup

P -4

Energy (eV/TO₂)

0.91

FD (T/1000 Å³)

22.200

UC volume (Å³)

360.347

avg. TD₁₀

338

Lattice Parameters

6.107

9.661

90.000

Topological Data

CS and VS

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

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_7610_1D_bgbmin.cif
# energy = 0.911395
#FD = 22.20 T-atoms/1000 Angstroms^3

_cell_length_a           6.1074
_cell_length_b           6.1074
_cell_length_c           9.6607
_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 0.20281 0.29720 0.66753
O O_11_1 0.50000 0.00000 0.28868
O O_12_1 0.22787 0.27235 0.49684
O O_12_2 -0.04194 0.20101 0.27270
O O_12_3 0.45801 0.29900 0.72738
Si Si2 0.15126 0.34882 0.35084
O O_22_1 0.50000 0.00000 0.57180

_iza_sc_Energy_eV_TO2 = 0.911395

_iza_sc_FrameworkDensity = 22.200422

_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 0.202810 0.297199 0.667531
EDGE 1 -0.202810 0.702801 0.667531
EDGE 1 0.151258 0.348819 0.350836
EDGE 1 0.348819 -0.151258 0.649164
EDGE 1 0.651181 0.151258 0.649164
ATOM 2 4 0.151258 0.348819 0.350836
EDGE 2 -0.151258 0.651181 0.350836
EDGE 2 0.202810 0.297199 0.667531
EDGE 2 -0.297199 0.202810 0.332469
EDGE 2 0.297199 0.797190 0.332469

#MMJT_TO_anneal_parms 19 6.107442034 9.660732356 0.202810064 0.297198538 0.667530586 0.151257884 0.348819495 0.350836099 0.288681350 0.227870184 0.272348600 0.496838901 -0.041942243 0.201013221 0.272701820 0.458005723 0.298999932 0.727380009 0.571800692 0.911394692
# Graph Descriptor
# 81
# 2
# 0 0 
# 5
# 0 6 0
# 0 0 1
# 0 16 1
# 0 25 1
# 1 6 1

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81L_2_7610

CIF file

CGD file