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12L_2_121114

Structure Data

Name

12L_2_121114

Type Code

htb

Spacegroup

C 2/m

Energy (eV/TO₂)

0.78

FD (T/1000 Å³)

24.913

UC volume (Å³)

481.663

avg. TD₁₀

222

Lattice Parameters

13.089

12.461

5.315

90.000

146.251

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_121114_2D_bgbmin.cif
# energy = 0.779956
#FD = 24.91 T-atoms/1000 Angstroms^3

_cell_length_a           13.0892
_cell_length_b           12.4615
_cell_length_c           5.3154
_cell_angle_alpha        90.0000
_cell_angle_beta         146.2513
_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 0.11570 0.11080 0.99999
O O_11_1 0.00000 0.09377 1.00000
O O_11_2 0.14910 0.00000 0.89147
O O_12_1 0.32312 0.12245 0.55136
O O_12_2 0.05381 0.23583 0.85250
Si Si2 0.50000 0.19467 1.00000

_iza_sc_Energy_eV_TO2 = 0.779956

_iza_sc_FrameworkDensity = 24.913339

_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 0.115697 0.110804 0.999990
EDGE 1 -0.115697 0.110804 1.000010
EDGE 1 0.115697 -0.110804 0.999990
EDGE 1 0.500000 0.194674 2.000000
EDGE 1 0.000000 0.305326 1.000000
ATOM 2 4 0.500000 0.194674 1.000000
EDGE 2 0.115697 0.110804 -0.000010
EDGE 2 0.384303 0.389196 1.000010
EDGE 2 0.884303 0.110804 2.000010
EDGE 2 0.615697 0.389196 0.999990

#MMJT_TO_anneal_parms 17 13.089242575 12.461498461 5.315446301 2.552565849 0.115697224 0.110803904 0.999989717 0.194674338 0.093768080 0.149096601 0.891468835 0.323117012 0.122447382 0.551364672 0.053812865 0.235830131 0.852496606 0.779955770
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 5 0
# 0 18 0
# 0 1 1
# 0 17 1

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12L_2_121114

CIF file

CGD file