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17L_2_43064

Structure Data

Name

17L_2_43064

Type Code

n/a

Spacegroup

P 2 2 21

Energy (eV/TO₂)

0.99

FD (T/1000 Å³)

31.513

UC volume (Å³)

253.868

avg. TD₁₀

634

Lattice Parameters

11.965

5.032

4.217

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 37 54 68 81 97 114 128 145 160 176 193 209
VS T1	4.6.4.6_{4}.6_{2}.8
CS T2	1 4 12 25 43 59 72 87 101 116 132 147 162 177 193 210
VS T2	6.6.6_{2}.6_{2}.6_{2}.6_{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_17L_2_43064_2D_bgbmin.cif
# energy = 0.989958
#FD = 31.51 T-atoms/1000 Angstroms^3

_cell_length_a           11.9646
_cell_length_b           5.0316
_cell_length_c           4.2170
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 21'
_symmetry_Int_Tables_number 17

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11674 0.19397 0.21496
O O_11_1 0.00000 0.37094 0.25000
O O_11_2 0.05902 0.00000 1.00000
O O_11_3 0.15023 0.00000 0.50000
O O_12_1 0.22273 0.25176 0.98042
Si Si2 0.33163 0.28718 0.74932
O O_22_1 0.36979 0.00000 0.50000
O O_22_2 0.28734 0.50000 0.50000
O O_22_3 0.40901 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.989958

_iza_sc_FrameworkDensity = 31.512663

_iza_sc_avgTD10 = 633.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 37 54 68 81 97 114 128 145 160 176 193 209 
1 4 12 25 43 59 72 87 101 116 132 147 162 177 193 210

loop_
_iza_sc_VertexSymbols
4.6.4.6_{4}.6_{2}.8
6.6.6_{2}.6_{2}.6_{2}.6_{3}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.116737 0.193969 0.214964
EDGE 1 -0.116737 0.193969 0.285036
EDGE 1 0.116737 -0.193969 -0.214964
EDGE 1 0.116737 -0.193969 0.785036
EDGE 1 0.331627 0.287185 -0.250683
ATOM 2 4 0.331627 0.287185 0.749317
EDGE 2 0.331627 -0.287185 0.250683
EDGE 2 0.331627 0.712815 0.250683
EDGE 2 0.331627 0.712815 1.250683
EDGE 2 0.116737 0.193969 1.214964

#MMJT_TO_anneal_parms 18 11.964554607 5.031580225 4.217003305 0.116736551 0.193969166 0.214964364 0.331627338 0.287184560 0.749316980 0.370935679 0.059018441 0.150231720 0.222725416 0.251762042 0.980416909 0.369787426 0.287340581 0.409006336 0.989958262
# Graph Descriptor
# 17
# 2
# 0 0 
# 7
# 0 11 0
# 0 15 0
# 0 16 0
# 0 2 1
# 1 16 1
# 1 19 1
# 1 20 1

Viewer

17L_2_43064

CIF file

CGD file