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2L_2_111323

Structure Data

Name

2L_2_111323

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.68

FD (T/1000 Å³)

32.285

UC volume (Å³)

123.895

avg. TD₁₀

505

Lattice Parameters

12.611

10.611

12.460

167.979

158.765

22.385

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_111323_2D_bgbmin.cif
# energy = 0.675436
#FD = 32.29 T-atoms/1000 Angstroms^3

_cell_length_a           12.6112
_cell_length_b           10.6105
_cell_length_c           12.4604
_cell_angle_alpha        167.9794
_cell_angle_beta         158.7647
_cell_angle_gamma        22.3850
_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 0.24565 0.20642 0.12016
O O_11_1 0.22076 -0.04299 0.75936
O O_12_1 0.01174 0.97480 0.19664
O O_12_2 0.56166 -0.20866 0.10688
Si Si2 0.24870 0.42627 0.78797
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.675436

_iza_sc_FrameworkDensity = 32.285219

_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 0.245652 0.206417 0.120164
EDGE 1 0.245652 1.206417 1.120164
EDGE 1 -0.248700 -0.426268 -0.787973
EDGE 1 0.751300 -0.426268 0.212027
EDGE 1 0.245652 -0.793583 -0.879836
ATOM 2 4 0.248700 0.426268 0.787973
EDGE 2 -0.248700 1.573732 1.212027
EDGE 2 0.751300 0.573732 1.212027
EDGE 2 -0.245652 -0.206417 -0.120164
EDGE 2 0.754348 -0.206417 0.879836

#MMJT_TO_anneal_parms 21 12.611246989 10.610529630 12.460356174 2.931793000 2.770967077 0.390691701 0.245651676 0.206416881 0.120163960 0.248699928 0.426267504 0.787972548 0.220759351 -0.042985626 0.759358823 0.011742664 0.974796009 0.196640458 0.561663313 -0.208655575 0.106879013 0.675435748
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 9 1
# 0 19 1
# 1 17 1
# 1 23 1

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2L_2_111323

CIF file

CGD file