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11L_2_60319

Structure Data

Name

11L_2_60319

Type Code

n/a

Spacegroup

P 21/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

14.209

UC volume (Å³)

563.005

avg. TD₁₀

303

Lattice Parameters

9.115

23.443

5.262

90.000

30.048

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_11L_2_60319_2D_bgbmin.cif
# energy = 0.010116
#FD = 14.21 T-atoms/1000 Angstroms^3

_cell_length_a           9.1146
_cell_length_b           23.4427
_cell_length_c           5.2622
_cell_angle_alpha        90.0000
_cell_angle_beta         30.0480
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.66719 0.18108 0.27507
O O_11_1 0.66542 0.25000 0.27780
O O_12_1 0.33463 0.15748 0.74632
O O_12_2 -0.19262 0.15808 0.32852
O O_12_3 -0.13762 0.15816 0.74628
Si Si2 0.00223 0.18108 0.27259
O O_22_1 0.00498 0.25000 0.26828

_iza_sc_Energy_eV_TO2 = 0.010116

_iza_sc_FrameworkDensity = 14.209384

_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 0.667187 0.181082 0.275075
EDGE 1 0.667187 0.318918 0.275075
EDGE 1 0.002230 0.181078 1.272594
EDGE 1 1.002230 0.181078 0.272594
EDGE 1 1.002230 0.181078 -0.727406
ATOM 2 4 0.002230 0.181078 0.272594
EDGE 2 0.002230 0.318922 0.272594
EDGE 2 0.667187 0.181082 -0.724925
EDGE 2 -0.332813 0.181082 0.275075
EDGE 2 -0.332813 0.181082 1.275075

#MMJT_TO_anneal_parms 23 9.114635286 23.442651257 5.262225497 0.524436122 0.667186775 0.181081826 0.275074669 0.002230386 0.181077686 0.272593866 0.665423574 0.277804371 0.334627205 0.157483978 0.746315171 -0.192617723 0.158075864 0.328522875 -0.137615564 0.158155160 0.746277425 0.004984209 0.268283264 0.010116359
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 18 0
# 0 1 1
# 0 3 1
# 0 5 1
# 1 18 1

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11L_2_60319

CIF file

CGD file