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12L_2_92617

Structure Data

Name

12L_2_92617

Type Code

cqd

Spacegroup

C 2/m

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

20.564

UC volume (Å³)

778.071

avg. TD₁₀

201

Lattice Parameters

24.530

9.636

8.431

90.000

157.018

90.000

Topological Data

CS and VS

CS T1	1 4 7 11 15 17 22 26 28 33 37 39 43 48 50 54
VS T1	3.4.3.8.0.0
CS T2	1 4 7 10 15 19 21 25 30 32 35 41 44 46 51 55
VS T2	3.4.4.8.0.0

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_12L_2_92617_2D_bgbmin.cif
# energy = 0.624463
#FD = 20.56 T-atoms/1000 Angstroms^3

_cell_length_a           24.5303
_cell_length_b           9.6359
_cell_length_c           8.4306
_cell_angle_alpha        90.0000
_cell_angle_beta         157.0175
_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 0.11645 0.16174 0.92931
O O_11_1 0.00000 0.22841 0.50000
O O_11_2 0.13742 0.00000 0.93897
O O_12_1 0.05427 0.16940 0.94930
O O_12_2 0.22905 0.25953 -0.31300
Si Si2 0.17230 0.15102 0.40199
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.24676 0.00000 0.60272

_iza_sc_Energy_eV_TO2 = 0.624463

_iza_sc_FrameworkDensity = 20.563790

_iza_sc_avgTD10 = 200.000

loop_
_iza_sc_CoordinationSequence
1 4 7 10 15 19 21 25 30 32 35 41 44 46 51 55 
1 4 7 11 15 17 22 26 28 33 37 39 43 48 50 54

loop_
_iza_sc_VertexSymbols
3.4.4.8.0.0
3.4.3.8.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.116446 0.161742 0.929315
EDGE 1 -0.116446 0.161742 0.070685
EDGE 1 0.116446 -0.161742 0.929315
EDGE 1 0.172304 0.151017 1.401994
EDGE 1 0.327696 0.348983 1.598006
ATOM 2 4 0.172304 0.151017 0.401994
EDGE 2 0.327696 0.348983 0.598006
EDGE 2 0.172304 -0.151017 0.401994
EDGE 2 0.116446 0.161742 -0.070685
EDGE 2 0.383554 0.338258 1.070685

#MMJT_TO_anneal_parms 21 24.530314397 9.635914209 8.430557472 2.740473222 0.116446487 0.161741790 0.929314633 0.172304390 0.151016961 0.401994178 0.228405811 0.137420004 0.938970429 0.054269268 0.169397395 0.949298944 0.229046770 0.259534463 -0.312997930 0.246764032 0.602724513 0.624462578
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 4 0
# 0 18 0
# 0 1 1
# 0 17 1
# 1 16 1
# 1 18 1

Viewer

12L_2_92617

CIF file

CGD file