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2L_2_111605

Structure Data

Name

2L_2_111605

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.78

FD (T/1000 Å³)

31.666

UC volume (Å³)

126.316

avg. TD₁₀

565

Lattice Parameters

5.822

9.765

9.980

162.859

100.258

90.897

Topological Data

CS and VS

CS T1	1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170
VS T1	6.6.6.6_{2}.6_{2}.6_{2}

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_111605_2D_bgbmin.cif
# energy = 0.779880
#FD = 31.67 T-atoms/1000 Angstroms^3

_cell_length_a           5.8216
_cell_length_b           9.7647
_cell_length_c           9.9804
_cell_angle_alpha        162.8594
_cell_angle_beta         100.2582
_cell_angle_gamma        90.8972
_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 0.27126 0.30911 0.12439
O O_11_1 0.27458 -0.24980 0.64911
O O_12_1 0.01515 1.12030 0.40442
O O_12_2 0.53872 -0.16164 0.55291
Si Si2 0.24471 0.56840 0.97093
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.779880

_iza_sc_FrameworkDensity = 31.666211

_iza_sc_avgTD10 = 564.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170 
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.271264 0.309113 0.124391
EDGE 1 0.271264 1.309113 1.124391
EDGE 1 -0.244713 -0.568403 -0.970925
EDGE 1 0.755287 1.431597 1.029075
EDGE 1 0.271264 -0.690887 -0.875609
ATOM 2 4 0.244713 0.568403 0.970925
EDGE 2 -0.244713 0.431597 1.029075
EDGE 2 0.755287 0.431597 1.029075
EDGE 2 -0.271264 -0.309113 -0.124391
EDGE 2 0.728736 1.690887 1.875609

#MMJT_TO_anneal_parms 21 5.821649698 9.764676223 9.980408495 2.842432034 1.749835326 1.586455115 0.271263648 0.309112752 0.124390843 0.244712635 0.568402584 0.970925366 0.274583541 -0.249796509 0.649108673 0.015148017 1.120301574 0.404419973 0.538722095 -0.161641188 0.552909419 0.779879800
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 9 1
# 0 26 1
# 1 14 1
# 1 23 1

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2L_2_111605

CIF file

CGD file