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2L_2_410792

Structure Data

Name

2L_2_410792

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.69

FD (T/1000 Å³)

22.585

UC volume (Å³)

177.111

avg. TD₁₀

216

Lattice Parameters

30.863

16.010

10.821

167.393

166.440

8.997

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_410792_2D_bgbmin.cif
# energy = 0.693440
#FD = 22.58 T-atoms/1000 Angstroms^3

_cell_length_a           30.8629
_cell_length_b           16.0104
_cell_length_c           10.8210
_cell_angle_alpha        167.3927
_cell_angle_beta         166.4396
_cell_angle_gamma        8.9971
_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 0.14240 0.19512 0.69884
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.16274 0.25425 0.99241
O O_12_2 0.08074 1.15647 0.04098
O O_12_3 0.44924 -0.21446 0.88169
Si Si2 0.27308 0.51002 0.69740
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.693440

_iza_sc_FrameworkDensity = 22.584628

_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 0.142401 0.195121 0.698840
EDGE 1 -0.142401 -0.195121 -0.698840
EDGE 1 0.273078 0.510025 1.697399
EDGE 1 -0.273078 1.489975 1.302601
EDGE 1 0.726922 -0.510025 1.302601
ATOM 2 4 0.273078 0.510025 0.697399
EDGE 2 0.726922 -0.510025 0.302601
EDGE 2 0.142401 0.195121 -0.301160
EDGE 2 -0.142401 1.804879 1.301160
EDGE 2 0.857599 -0.195121 1.301160

#MMJT_TO_anneal_parms 21 30.862924564 16.010399214 10.821021607 2.921553830 2.904918860 0.157028770 0.142400589 0.195120549 0.698839572 0.273078011 0.510024928 0.697398889 0.162739442 0.254254181 0.992410099 0.080737664 1.156471305 0.040979790 0.449240318 -0.214464927 0.881691675 0.693439989
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 17 1
# 0 20 1
# 1 19 1

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2L_2_410792

CIF file

CGD file