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12L_2_20534

Structure Data

Name

12L_2_20534

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

15.914

UC volume (Å³)

1005.387

avg. TD₁₀

303

Lattice Parameters

9.165

41.476

5.291

90.000

150.005

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_20534_2D_bgbmin.cif
# energy = 0.009986
#FD = 15.91 T-atoms/1000 Angstroms^3

_cell_length_a           9.1645
_cell_length_b           41.4762
_cell_length_c           5.2908
_cell_angle_alpha        90.0000
_cell_angle_beta         150.0050
_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 0.16694 0.18169 0.50045
O O_11_1 0.00000 0.19472 1.00000
O O_11_2 0.00000 0.19473 0.50000
O O_11_3 0.50000 0.19486 1.00000
O O_12_1 0.16788 0.14288 0.50194
Si Si2 0.16702 0.10407 0.50059
O O_22_1 0.00000 0.09103 1.00000
O O_22_2 0.00000 0.09101 0.50000
O O_22_3 0.50000 0.09087 1.00000

_iza_sc_Energy_eV_TO2 = 0.009986

_iza_sc_FrameworkDensity = 15.914256

_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 0.166942 0.181689 0.500453
EDGE 1 -0.166942 0.181689 -0.500453
EDGE 1 -0.166942 0.181689 0.499547
EDGE 1 0.833058 0.181689 1.499547
EDGE 1 0.167018 0.104067 0.500595
ATOM 2 4 0.167018 0.104067 0.500595
EDGE 2 -0.167018 0.104067 -0.500595
EDGE 2 -0.167018 0.104067 0.499405
EDGE 2 0.832982 0.104067 1.499405
EDGE 2 0.166942 0.181689 0.500453

#MMJT_TO_anneal_parms 19 9.164479895 41.476168561 5.290811790 2.618080436 0.166941687 0.181689461 0.500453386 0.167017624 0.104067327 0.500594839 0.194721064 0.194731059 0.194860930 0.167879244 0.142881009 0.501939258 0.091034929 0.091014482 0.090871632 0.009986143
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 8 0
# 0 0 1
# 1 3 1
# 1 4 1
# 1 8 1

Viewer

12L_2_20534

CIF file

CGD file