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17L_2_42916

Structure Data

Name

17L_2_42916

Type Code

n/a

Spacegroup

P 2 2 21

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

12.706

UC volume (Å³)

629.644

avg. TD₁₀

303

Lattice Parameters

12.994

9.160

5.290

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_42916_2D_bgbmin.cif
# energy = 0.010189
#FD = 12.71 T-atoms/1000 Angstroms^3

_cell_length_a           12.9937
_cell_length_b           9.1604
_cell_length_c           5.2899
_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 0.12433 0.08333 0.25000
O O_11_1 0.00000 0.08324 0.25000
O O_11_2 0.16613 0.00000 1.00000
O O_11_3 0.16613 0.00000 0.50000
O O_12_1 0.16603 0.25000 0.25000
Si Si2 0.12433 0.41668 0.25000
O O_22_1 0.00000 0.41677 0.25000
O O_22_2 0.16613 0.50000 1.00000
O O_22_3 0.16613 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.010189

_iza_sc_FrameworkDensity = 12.705528

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87 
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.124331 0.083326 0.250001
EDGE 1 -0.124331 0.083326 0.249999
EDGE 1 0.124331 -0.083326 -0.250001
EDGE 1 0.124331 -0.083326 0.749999
EDGE 1 0.124330 0.416676 0.250001
ATOM 2 4 0.124330 0.416676 0.250001
EDGE 2 -0.124330 0.416676 0.249999
EDGE 2 0.124330 0.583324 -0.250001
EDGE 2 0.124330 0.583324 0.749999
EDGE 2 0.124331 0.083326 0.250001

#MMJT_TO_anneal_parms 18 12.993740233 9.160364402 5.289935105 0.124331250 0.083325934 0.250001219 0.124330076 0.416675892 0.250000739 0.083243091 0.166129922 0.166129361 0.166031331 0.250001223 0.249999604 0.416766166 0.166128508 0.166132072 0.010189353
# Graph Descriptor
# 17
# 2
# 0 0 
# 7
# 0 11 0
# 0 15 0
# 0 16 0
# 0 0 1
# 1 11 1
# 1 18 1
# 1 19 1

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17L_2_42916

CIF file

CGD file