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2L_2_105494

Structure Data

Name

2L_2_105494

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.84

FD (T/1000 Å³)

32.746

UC volume (Å³)

122.150

avg. TD₁₀

383

Lattice Parameters

23.621

6.954

4.950

159.507

34.083

154.420

Topological Data

CS and VS

CS T1	1 4 10 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	3.0.6.6.6.6
CS T2	1 4 8 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	3.3.6_{2}.0.0.0

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_105494_2D_bgbmin.cif
# energy = 0.843074
#FD = 32.75 T-atoms/1000 Angstroms^3

_cell_length_a           23.6214
_cell_length_b           6.9536
_cell_length_c           4.9500
_cell_angle_alpha        159.5068
_cell_angle_beta         34.0833
_cell_angle_gamma        154.4204
_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 0.32809 0.61558 0.40295
O O_11_1 0.40875 0.39527 0.94969
O O_12_1 0.20973 0.13833 0.03683
O O_12_2 0.21357 0.27161 1.62423
Si Si2 0.10694 0.36364 0.80508
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.00000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.843074

_iza_sc_FrameworkDensity = 32.746152

_iza_sc_avgTD10 = 382.000

loop_
_iza_sc_CoordinationSequence
1 4 8 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 10 18 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
3.3.6_{2}.0.0.0
3.0.6.6.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.328093 0.615584 0.402952
EDGE 1 0.328093 1.615584 1.402952
EDGE 1 0.106939 0.363645 0.805078
EDGE 1 0.106939 -0.636355 -0.194922
EDGE 1 0.328093 -0.384416 -0.597048
ATOM 2 4 0.106939 0.363645 0.805078
EDGE 2 -0.106939 -0.363645 0.194922
EDGE 2 -0.106939 -0.363645 1.194922
EDGE 2 0.328093 0.615584 0.402952
EDGE 2 0.328093 1.615584 1.402952

#MMJT_TO_anneal_parms 21 23.621364358 6.953630117 4.950034157 2.783918549 0.594865754 2.695144227 0.328093124 0.615584172 0.402952012 0.106938776 0.363644718 0.805078005 0.408750909 0.395273908 0.949692827 0.209725651 0.138325464 0.036827150 0.213573938 0.271607438 1.624230548 0.843073685
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 0 1
# 0 8 1
# 1 10 1
# 1 11 1

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2L_2_105494

CIF file

CGD file