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2L_2_412665

Structure Data

Name

2L_2_412665

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

15.129

UC volume (Å³)

264.397

avg. TD₁₀

216

Lattice Parameters

8.810

7.039

9.289

68.349

31.401

80.765

Topological Data

CS and VS

CS T1	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T2	3.6.4.6.0.0

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_2L_2_412665_2D_bgbmin.cif
# energy = 0.631487
#FD = 15.13 T-atoms/1000 Angstroms^3

_cell_length_a           8.8097
_cell_length_b           7.0392
_cell_length_c           9.2892
_cell_angle_alpha        68.3489
_cell_angle_beta         31.4009
_cell_angle_gamma        80.7648
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.02951 0.22007 0.00018
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.06026 0.41093 0.79681
O O_12_2 0.27220 0.80401 0.65106
O O_12_3 0.33622 0.26591 0.84861
Si Si2 0.33317 0.64194 0.52646
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.631487

_iza_sc_FrameworkDensity = 15.128755

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55 
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65

loop_
_iza_sc_VertexSymbols
3.6.4.6.0.0
3.4.3.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.029509 0.220070 0.000180
EDGE 1 -0.029509 -0.220070 -0.000180
EDGE 1 0.333167 0.641942 -0.473539
EDGE 1 -0.333167 0.358058 0.473539
EDGE 1 0.666833 0.358058 -0.526461
ATOM 2 4 0.333167 0.641942 0.526461
EDGE 2 0.666833 0.358058 0.473539
EDGE 2 0.029509 0.220070 1.000180
EDGE 2 -0.029509 0.779930 0.999820
EDGE 2 0.970491 0.779930 -0.000180

#MMJT_TO_anneal_parms 21 8.809659987 7.039216131 9.289246723 1.192912719 0.548048478 1.409612186 0.029509222 0.220070136 0.000179692 0.333166820 0.641942080 0.526460926 0.060262591 0.410929419 0.796807993 0.272202114 0.804011523 0.651058017 0.336222038 0.265908043 0.848605699 0.631487140
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 13 1
# 0 21 1
# 1 22 1

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2L_2_412665

CIF file

CGD file