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12L_2_149180

Structure Data

Name

12L_2_149180

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

2.516

UC volume (Å³)

3179.094

avg. TD₁₀

Lattice Parameters

24.911

78.237

2.804

90.000

144.423

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_149180_1D_bgbmin.cif
# energy = 0.153714
#FD = 2.52 T-atoms/1000 Angstroms^3

_cell_length_a           24.9109
_cell_length_b           78.2374
_cell_length_c           2.8037
_cell_angle_alpha        90.0000
_cell_angle_beta         144.4233
_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 0.50000 0.02869 1.00000
O O_11_1 0.50000 0.03979 0.50000
O O_12_1 0.40875 0.01690 0.34052
Si Si2 0.34510 0.00000 0.88060
O O_22_1 0.28518 0.00000 0.94761

_iza_sc_Energy_eV_TO2 = 0.153714

_iza_sc_FrameworkDensity = 2.516476

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.500000 0.028695 1.000000
EDGE 1 0.500000 0.028695 2.000000
EDGE 1 0.345101 0.000000 -0.119399
EDGE 1 0.500000 0.028695 0.000000
EDGE 1 0.654899 0.000000 2.119399
ATOM 2 4 0.345101 0.000000 0.880601
EDGE 2 0.345101 0.000000 1.880601
EDGE 2 0.500000 0.028695 2.000000
EDGE 2 0.345101 0.000000 -0.119399
EDGE 2 0.500000 -0.028695 2.000000

#MMJT_TO_anneal_parms 13 24.910879926 78.237360089 2.803661445 2.520661414 0.028694580 0.345101143 0.880601224 0.039793790 0.408747406 0.016904245 0.340522895 0.285184020 0.947610320 0.153714442
# Graph Descriptor
# 12
# 2
# 6 16 
# 3
# 0 1 0
# 0 2 1
# 1 1 1

Viewer

12L_2_149180

CIF file

CGD file