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12L_2_60284

Structure Data

Name

12L_2_60284

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

33.178

UC volume (Å³)

482.259

avg. TD₁₀

317

Lattice Parameters

16.018

17.844

6.497

90.000

164.948

90.000

Topological Data

CS and VS

CS T1	1 4 10 17 22 29 36 40 46 53 57 64 70 76 81 85
VS T1	4.5.4.6.5.6
CS T2	1 4 10 18 24 28 34 41 47 52 58 64 69 75 82 88
VS T2	4.5_{2}.4.6.6.0

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_60284_2D_bgbmin.cif
# energy = 0.467362
#FD = 33.18 T-atoms/1000 Angstroms^3

_cell_length_a           16.0184
_cell_length_b           17.8440
_cell_length_c           6.4970
_cell_angle_alpha        90.0000
_cell_angle_beta         164.9483
_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 0.11902 0.08209 0.06417
O O_11_1 0.00000 0.06740 1.00000
O O_11_2 0.50000 0.10859 1.00000
O O_11_3 0.07432 0.00000 -0.16080
O O_12_1 0.16308 0.14567 0.63476
Si Si2 0.33393 0.22174 0.94071
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.27679 0.21535 0.15174

_iza_sc_Energy_eV_TO2 = 0.467362

_iza_sc_FrameworkDensity = 33.177569

_iza_sc_avgTD10 = 316.000

loop_
_iza_sc_CoordinationSequence
1 4 10 18 24 28 34 41 47 52 58 64 69 75 82 88 
1 4 10 17 22 29 36 40 46 53 57 64 70 76 81 85

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.6.6.0
4.5.4.6.5.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.119016 0.082095 0.064169
EDGE 1 -0.119016 0.082095 -0.064169
EDGE 1 0.880984 0.082095 1.935831
EDGE 1 0.119016 -0.082095 0.064169
EDGE 1 -0.333927 0.221738 -0.940715
ATOM 2 4 0.333927 0.221738 0.940715
EDGE 2 0.166073 0.278262 0.059285
EDGE 2 0.833927 0.278262 1.940715
EDGE 2 -0.119016 0.082095 -0.064169
EDGE 2 -0.166073 0.278262 -0.059285

#MMJT_TO_anneal_parms 20 16.018425162 17.843951685 6.496951276 2.878891645 0.119016271 0.082094904 0.064169010 0.333926551 0.221737685 0.940714981 0.067396270 0.108587815 0.074324213 -0.160798776 0.163083773 0.145666034 0.634759753 0.276787503 0.215352339 0.151742665 0.467362456
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 8 0
# 0 18 0
# 0 3 1
# 1 16 1
# 1 22 1

Viewer

12L_2_60284

CIF file

CGD file