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2L_2_111477

Structure Data

Name

2L_2_111477

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.80

FD (T/1000 Å³)

33.166

UC volume (Å³)

120.606

avg. TD₁₀

565

Lattice Parameters

4.509

9.917

9.295

162.837

90.134

92.943

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_111477_2D_bgbmin.cif
# energy = 0.795889
#FD = 33.17 T-atoms/1000 Angstroms^3

_cell_length_a           4.5087
_cell_length_b           9.9170
_cell_length_c           9.2951
_cell_angle_alpha        162.8368
_cell_angle_beta         90.1339
_cell_angle_gamma        92.9429
_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 0.24752 0.32864 0.15980
O O_11_1 0.24077 -0.15384 0.76644
O O_12_1 0.02643 0.91004 0.18492
O O_12_2 0.52638 0.49166 0.21889
Si Si2 0.25196 0.23806 0.63521
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.795889

_iza_sc_FrameworkDensity = 33.165600

_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 0.247520 0.328643 0.159798
EDGE 1 0.247520 1.328643 1.159798
EDGE 1 -0.251963 -0.238055 -0.635210
EDGE 1 0.748037 0.761945 0.364790
EDGE 1 0.247520 -0.671357 -0.840202
ATOM 2 4 0.251963 0.238055 0.635210
EDGE 2 -0.251963 0.761945 1.364790
EDGE 2 0.748037 -0.238055 0.364790
EDGE 2 -0.247520 -0.328643 -0.159798
EDGE 2 0.752480 0.671357 0.840202

#MMJT_TO_anneal_parms 21 4.508749776 9.917010975 9.295055840 2.842037674 1.573133238 1.622159107 0.247519880 0.328643216 0.159798469 0.251963374 0.238055318 0.635210288 0.240770378 -0.153835365 0.766444900 0.026427379 0.910038421 0.184919646 0.526377576 0.491658309 0.218886071 0.795889157
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 9 1
# 0 22 1
# 1 14 1
# 1 19 1

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2L_2_111477

CIF file

CGD file