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2L_2_58041

Structure Data

Name

2L_2_58041

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.65

FD (T/1000 Å³)

32.016

UC volume (Å³)

124.941

avg. TD₁₀

505

Lattice Parameters

12.762

11.256

3.018

54.470

126.327

158.932

Topological Data

CS and VS

CS T1	1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146
VS T1	5.5.6.6.6_{2}.0
CS T2	1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146
VS T2	5.5.5.6_{2}.6.6

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_58041_2D_bgbmin.cif
# energy = 0.654378
#FD = 32.02 T-atoms/1000 Angstroms^3

_cell_length_a           12.7616
_cell_length_b           11.2557
_cell_length_c           3.0179
_cell_angle_alpha        54.4696
_cell_angle_beta         126.3273
_cell_angle_gamma        158.9321
_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 0.26125 0.09040 0.53834
O O_11_1 0.26708 0.18350 0.85120
O O_12_1 0.02589 1.30166 0.41438
O O_12_2 0.53749 0.25963 0.94853
Si Si2 0.24617 0.63429 0.99236
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.654378

_iza_sc_FrameworkDensity = 32.015616

_iza_sc_avgTD10 = 504.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146 
1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146

loop_
_iza_sc_VertexSymbols
5.5.6.6.6_{2}.0
5.5.5.6_{2}.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.261250 0.090395 0.538339
EDGE 1 0.261250 0.090395 1.538339
EDGE 1 -0.246169 -0.634290 1.007638
EDGE 1 0.753831 0.365710 1.007638
EDGE 1 0.261250 0.090395 -0.461661
ATOM 2 4 0.246169 0.634290 0.992362
EDGE 2 -0.246169 0.365710 0.007638
EDGE 2 0.753831 1.365710 1.007638
EDGE 2 -0.261250 -0.090395 1.461661
EDGE 2 0.738750 0.909605 1.461661

#MMJT_TO_anneal_parms 21 12.761567694 11.255677705 3.017862701 0.950673325 2.204826905 2.773888492 0.261250288 0.090395192 0.538338513 0.246168922 0.634290121 0.992361724 0.267080505 0.183501705 0.851202065 0.025885797 1.301656328 0.414375834 0.537486739 0.259631933 0.948534279 0.654378193
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 11 1
# 0 23 1
# 1 13 1
# 1 26 1

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2L_2_58041

CIF file

CGD file