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12L_2_105602

Structure Data

Name

12L_2_105602

Type Code

htb

Spacegroup

C 2/m

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

7.350

UC volume (Å³)

1632.636

avg. TD₁₀

222

Lattice Parameters

35.079

12.308

18.126

90.000

167.958

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	3.6.4.4.0.0

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_105602_2D_bgbmin.cif
# energy = 0.446590
#FD = 7.35 T-atoms/1000 Angstroms^3

_cell_length_a           35.0788
_cell_length_b           12.3079
_cell_length_c           18.1261
_cell_angle_alpha        90.0000
_cell_angle_beta         167.9585
_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 0.18214 0.11059 0.80188
O O_11_1 0.00000 0.09629 0.50000
O O_11_2 0.19309 0.00000 0.76852
O O_12_1 0.35178 0.11793 1.17987
O O_12_2 0.10691 0.23205 0.63824
Si Si2 0.50000 0.19593 0.50000

_iza_sc_Energy_eV_TO2 = 0.446590

_iza_sc_FrameworkDensity = 7.350060

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
3.6.4.4.0.0
3.6.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.182136 0.110589 0.801885
EDGE 1 -0.182136 0.110589 0.198115
EDGE 1 0.182136 -0.110589 0.801885
EDGE 1 0.500000 0.195927 1.500000
EDGE 1 0.000000 0.304073 0.500000
ATOM 2 4 0.500000 0.195927 0.500000
EDGE 2 0.182136 0.110589 -0.198115
EDGE 2 0.317864 0.389411 0.198115
EDGE 2 0.817864 0.110589 1.198115
EDGE 2 0.682136 0.389411 0.801885

#MMJT_TO_anneal_parms 17 35.078809471 12.307934894 18.126117739 2.931429155 0.182136068 0.110588794 0.801884511 0.195926645 0.096290118 0.193088110 0.768517712 0.351781343 0.117934710 1.179871199 0.106905714 0.232048676 0.638243039 0.446589798
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 4 0
# 0 18 0
# 0 1 1
# 0 16 1

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12L_2_105602

CIF file

CGD file