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12L_2_99347

Structure Data

Name

12L_2_99347

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.322

UC volume (Å³)

980.257

avg. TD₁₀

303

Lattice Parameters

5.253

9.102

20.625

90.000

96.211

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_12L_2_99347_2D_bgbmin.cif
# energy = 0.009617
#FD = 16.32 T-atoms/1000 Angstroms^3

_cell_length_a           5.2526
_cell_length_b           9.1020
_cell_length_c           20.6246
_cell_angle_alpha        90.0000
_cell_angle_beta         96.2111
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24727 0.16676 0.66570
O O_11_1 0.20070 0.00000 0.63946
O O_11_2 0.50360 0.23233 0.63921
O O_12_1 0.28070 0.16716 0.74423
Si Si2 0.31399 0.16678 0.82275
O O_22_1 0.36120 0.00000 0.84898
O O_22_2 0.44278 0.26802 0.15077

_iza_sc_Energy_eV_TO2 = 0.009617

_iza_sc_FrameworkDensity = 16.322241

_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 0.247268 0.166764 0.665704
EDGE 1 0.247268 -0.166764 0.665704
EDGE 1 0.747268 0.333236 0.665704
EDGE 1 0.313994 0.166777 0.822753
EDGE 1 -0.252732 0.333236 0.665704
ATOM 2 4 0.313994 0.166777 0.822753
EDGE 2 0.313994 -0.166777 0.822753
EDGE 2 0.813994 0.333223 0.822753
EDGE 2 0.247268 0.166764 0.665704
EDGE 2 -0.186006 0.333223 0.822753

#MMJT_TO_anneal_parms 23 5.252606368 9.102016587 20.624551705 1.679200203 0.247267868 0.166764229 0.665703975 0.313993590 0.166776761 0.822752677 0.200703550 0.639464559 0.503599934 0.232327142 0.639210047 0.280698152 0.167160939 0.744225358 0.361200063 0.848978504 0.442782580 0.268022166 0.150771815 0.009617354
# Graph Descriptor
# 12
# 2
# 0 0 
# 5
# 0 18 0
# 0 21 0
# 0 0 1
# 1 18 1
# 1 21 1

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12L_2_99347

CIF file

CGD file