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12L_2_90264

Structure Data

Name

12L_2_90264

Type Code

cqd

Spacegroup

C 2/m

Energy (eV/TO₂)

0.65

FD (T/1000 Å³)

15.522

UC volume (Å³)

1030.821

avg. TD₁₀

201

Lattice Parameters

17.027

13.953

7.591

90.000

34.857

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_90264_2D_bgbmin.cif
# energy = 0.649362
#FD = 15.52 T-atoms/1000 Angstroms^3

_cell_length_a           17.0275
_cell_length_b           13.9530
_cell_length_c           7.5915
_cell_angle_alpha        90.0000
_cell_angle_beta         34.8568
_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 0.15071 0.20348 0.31241
O O_11_1 0.00000 0.19150 0.50000
O O_11_2 0.25000 0.25000 1.00000
O O_12_1 0.25363 0.11250 1.09559
O O_12_2 0.32305 0.19415 0.63636
Si Si2 0.33961 0.10162 0.74603
O O_22_1 0.50000 0.09687 0.50000
O O_22_2 0.30007 0.00000 0.72611

_iza_sc_Energy_eV_TO2 = 0.649362

_iza_sc_FrameworkDensity = 15.521646

_iza_sc_avgTD10 = 200.000

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

loop_
_iza_sc_VertexSymbols
3.4.3.8.0.0
3.4.4.8.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.150711 0.203476 0.312406
EDGE 1 -0.150711 0.203476 0.687594
EDGE 1 0.349289 0.296524 -0.312406
EDGE 1 0.339608 0.101622 -0.253970
EDGE 1 0.160392 0.398378 0.253970
ATOM 2 4 0.339608 0.101622 0.746030
EDGE 2 0.660392 0.101622 0.253970
EDGE 2 0.339608 -0.101622 0.746030
EDGE 2 0.150711 0.203476 1.312406
EDGE 2 0.349289 0.296524 0.687594

#MMJT_TO_anneal_parms 20 17.027510496 13.953004349 7.591479050 0.608365802 0.150710810 0.203475504 0.312405706 0.339607838 0.101621571 0.746030363 0.191497380 0.253630210 0.112504445 1.095587173 0.323050267 0.194154877 0.636357771 0.096872416 0.300065062 0.726113463 0.649362413
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 4 0
# 0 15 0
# 0 2 1
# 0 16 1
# 1 7 1
# 1 18 1

Viewer

12L_2_90264

CIF file

CGD file