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12L_2_66410

Structure Data

Name

12L_2_66410

Type Code

cqd

Spacegroup

C 2/m

Energy (eV/TO₂)

0.65

FD (T/1000 Å³)

7.924

UC volume (Å³)

2019.159

avg. TD₁₀

201

Lattice Parameters

9.747

14.048

16.275

90.000

115.039

90.000

Topological Data

CS and VS

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

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_66410_2D_bgbmin.cif
# energy = 0.647104
#FD = 7.92 T-atoms/1000 Angstroms^3

_cell_length_a           9.7471
_cell_length_b           14.0484
_cell_length_c           16.2753
_cell_angle_alpha        90.0000
_cell_angle_beta         115.0386
_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 0.18106 0.20533 0.05914
O O_11_1 0.00000 0.19236 1.00000
O O_11_2 0.25000 0.25000 1.00000
O O_12_1 0.28392 0.11528 1.05590
O O_12_2 0.26652 0.19194 0.88966
Si Si2 0.31932 0.10098 0.96410
O O_22_1 0.50000 0.09405 1.00000
O O_22_2 0.24675 0.00000 0.91528

_iza_sc_Energy_eV_TO2 = 0.647104

_iza_sc_FrameworkDensity = 7.924046

_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 0.181062 0.205329 0.059143
EDGE 1 -0.181062 0.205329 -0.059143
EDGE 1 0.318938 0.294671 -0.059143
EDGE 1 0.319318 0.100979 -0.035900
EDGE 1 0.180682 0.399021 0.035900
ATOM 2 4 0.319318 0.100979 0.964100
EDGE 2 0.680682 0.100979 1.035900
EDGE 2 0.319318 -0.100979 0.964100
EDGE 2 0.181062 0.205329 1.059143
EDGE 2 0.318938 0.294671 0.940857

#MMJT_TO_anneal_parms 20 9.747121557 14.048425501 16.275325410 2.007801725 0.181062325 0.205329091 0.059143437 0.319317663 0.100979014 0.964100454 0.192363766 0.283923125 0.115277100 1.055901859 0.266517258 0.191940041 0.889658613 0.094053148 0.246752732 0.915283516 0.647104211
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 15 0
# 0 2 1
# 0 16 1
# 1 8 1
# 1 18 1

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12L_2_66410

CIF file

CGD file