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12L_2_2685

Structure Data

Name

12L_2_2685

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.94

FD (T/1000 Å³)

33.094

UC volume (Å³)

483.474

avg. TD₁₀

676

Lattice Parameters

6.189

27.212

2.877

90.000

93.915

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 39 59 76 92 108 124 140 156 172 188 204 220
VS T1	4.6_{2}.4.8_{2}.6.6
CS T2	1 4 10 22 40 59 76 92 108 124 140 156 172 188 204 220
VS T2	4.6_{3}.4.8_{2}.8_{3}.10_{2}

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_2685_2D_bgbmin.cif
# energy = 0.941569
#FD = 33.09 T-atoms/1000 Angstroms^3

_cell_length_a           6.1895
_cell_length_b           27.2121
_cell_length_c           2.8772
_cell_angle_alpha        90.0000
_cell_angle_beta         93.9155
_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 0.23888 0.16352 0.73836
O O_11_1 0.31664 0.18856 1.24595
O O_11_2 0.00000 0.16942 0.50000
O O_12_1 0.27057 0.10673 0.91979
Si Si2 0.24694 0.05499 0.24258
O O_22_1 0.00000 0.05343 0.50000
O O_22_2 0.50000 0.04851 0.50000
O O_22_3 0.24553 0.00000 0.00097

_iza_sc_Energy_eV_TO2 = 0.941569

_iza_sc_FrameworkDensity = 33.094271

_iza_sc_avgTD10 = 675.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 59 76 92 108 124 140 156 172 188 204 220 
1 4 10 22 40 59 76 92 108 124 140 156 172 188 204 220

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{2}.6.6
4.6_{3}.4.8_{2}.8_{3}.10_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.238883 0.163521 0.738357
EDGE 1 0.238883 0.163521 1.738357
EDGE 1 -0.238883 0.163521 0.261643
EDGE 1 0.246936 0.054987 1.242583
EDGE 1 0.238883 0.163521 -0.261643
ATOM 2 4 0.246936 0.054987 0.242583
EDGE 2 -0.246936 0.054987 0.757417
EDGE 2 0.753064 0.054987 0.757417
EDGE 2 0.246936 -0.054987 0.242583
EDGE 2 0.238883 0.163521 -0.261643

#MMJT_TO_anneal_parms 21 6.189499202 27.212091812 2.877164061 1.639134748 0.238882873 0.163521458 0.738356661 0.246936001 0.054987476 0.242582759 0.316642058 0.188555428 1.245951296 0.169419120 0.270574985 0.106729227 0.919793860 0.053428620 0.048505898 0.245526938 0.000971869 0.941568643
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 1 0
# 0 4 0
# 0 1 1
# 1 4 1
# 1 7 1
# 1 18 1

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12L_2_2685

CIF file

CGD file