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2L_2_50446

Structure Data

Name

2L_2_50446

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

32.936

UC volume (Å³)

121.450

avg. TD₁₀

382

Lattice Parameters

16.321

10.519

3.015

134.339

58.462

158.151

Topological Data

CS and VS

CS T1	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.8_{8}.4.8_{12}.4.8_{12}
CS T2	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.4.4.0.6_{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_50446_2D_bgbmin.cif
# energy = 0.503915
#FD = 32.94 T-atoms/1000 Angstroms^3

_cell_length_a           16.3209
_cell_length_b           10.5191
_cell_length_c           3.0146
_cell_angle_alpha        134.3386
_cell_angle_beta         58.4624
_cell_angle_gamma        158.1509
_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 0.18758 0.02125 0.99869
O O_11_1 0.23846 0.00915 1.32500
O O_12_1 0.33271 0.46072 1.66358
O O_12_2 0.10437 1.42467 0.22290
Si Si2 0.24247 0.49063 0.74652
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.503915

_iza_sc_FrameworkDensity = 32.935765

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.187577 0.021247 0.998685
EDGE 1 0.187577 0.021247 1.998685
EDGE 1 0.242469 0.490634 1.746517
EDGE 1 -0.242469 -0.490634 1.253483
EDGE 1 0.187577 0.021247 -0.001315
ATOM 2 4 0.242469 0.490634 0.746517
EDGE 2 -0.242469 -0.490634 -0.746517
EDGE 2 0.757531 1.509366 1.253483
EDGE 2 0.187577 0.021247 -0.001315
EDGE 2 -0.187577 -0.021247 1.001315

#MMJT_TO_anneal_parms 21 16.320869496 10.519112926 3.014555782 2.344651557 1.020362108 2.760253055 0.187576719 0.021247185 0.998685129 0.242468652 0.490634140 0.746516562 0.238458747 0.009145619 1.325002231 0.332713586 0.460721209 1.663576387 0.104373444 1.424674230 0.222902730 0.503915289
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 1 1
# 0 11 1
# 1 9 1
# 1 26 1

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2L_2_50446

CIF file

CGD file