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12L_2_74893

Structure Data

Name

12L_2_74893

Type Code

cqd

Spacegroup

C 2/m

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

14.095

UC volume (Å³)

1135.175

avg. TD₁₀

201

Lattice Parameters

41.255

13.057

9.247

90.000

166.827

90.000

Topological Data

CS and VS

CS T1	1 4 7 10 15 19 21 25 30 32 35 41 44 46 51 55
VS T1	3.4.4.8.0.0
CS T2	1 4 7 11 15 17 22 26 28 33 37 39 43 48 50 54
VS T2	3.4.3.8.0.0

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_74893_2D_bgbmin.cif
# energy = 0.785497
#FD = 14.09 T-atoms/1000 Angstroms^3

_cell_length_a           41.2555
_cell_length_b           13.0567
_cell_length_c           9.2471
_cell_angle_alpha        90.0000
_cell_angle_beta         166.8266
_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 0.12395 0.18313 0.41252
O O_11_1 0.00000 0.16999 1.00000
O O_11_2 0.25000 0.25000 1.00000
O O_12_1 0.25066 0.09927 0.96511
O O_12_2 0.40711 0.21794 0.83103
Si Si2 0.40292 0.10918 0.71490
O O_22_1 0.50000 0.12578 1.00000
O O_22_2 0.45020 0.00000 1.00008

_iza_sc_Energy_eV_TO2 = 0.785497

_iza_sc_FrameworkDensity = 14.094766

_iza_sc_avgTD10 = 200.000

loop_
_iza_sc_CoordinationSequence
1 4 7 11 15 17 22 26 28 33 37 39 43 48 50 54 
1 4 7 10 15 19 21 25 30 32 35 41 44 46 51 55

loop_
_iza_sc_VertexSymbols
3.4.3.8.0.0
3.4.4.8.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.123954 0.183129 0.412518
EDGE 1 -0.123954 0.183129 -0.412518
EDGE 1 0.376046 0.316871 1.587482
EDGE 1 0.402920 0.109177 1.714903
EDGE 1 0.097080 0.390823 0.285097
ATOM 2 4 0.402920 0.109177 0.714903
EDGE 2 0.597080 0.109177 1.285097
EDGE 2 0.402920 -0.109177 0.714903
EDGE 2 0.123954 0.183129 -0.587482
EDGE 2 0.376046 0.316871 0.587482

#MMJT_TO_anneal_parms 20 41.255452086 13.056701253 9.247058884 2.911672631 0.123954060 0.183128673 0.412518438 0.402919825 0.109177138 0.714903148 0.169987419 0.250662376 0.099271911 0.965107853 0.407108265 0.217935166 0.831034711 0.125782236 0.450197073 1.000080647 0.785497122
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 17 0
# 0 1 1
# 0 16 1
# 1 8 1
# 1 18 1

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12L_2_74893

CIF file

CGD file