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2L_2_111528

Structure Data

Name

2L_2_111528

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.69

FD (T/1000 Å³)

31.990

UC volume (Å³)

125.040

avg. TD₁₀

505

Lattice Parameters

10.305

9.498

9.048

161.334

150.969

40.213

Topological Data

CS and VS

CS T1	1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146
VS T1	5.5.5.6_{2}.6.6
CS T2	1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146
VS T2	5.5.6.6.6_{2}.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_111528_2D_bgbmin.cif
# energy = 0.690344
#FD = 31.99 T-atoms/1000 Angstroms^3

_cell_length_a           10.3051
_cell_length_b           9.4983
_cell_length_c           9.0476
_cell_angle_alpha        161.3337
_cell_angle_beta         150.9688
_cell_angle_gamma        40.2130
_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 0.25844 0.01340 0.44088
O O_11_1 0.26528 -0.47710 0.87032
O O_12_1 0.03367 1.11390 -0.12349
O O_12_2 0.52647 0.10627 0.91281
Si Si2 0.25052 0.50185 0.36374
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.690344

_iza_sc_FrameworkDensity = 31.989808

_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 0.258442 0.013401 0.440875
EDGE 1 0.258442 1.013401 1.440875
EDGE 1 -0.250519 -0.501852 -0.363742
EDGE 1 0.749481 0.498148 1.636258
EDGE 1 0.258442 -0.986599 -0.559125
ATOM 2 4 0.250519 0.501852 0.363742
EDGE 2 -0.250519 0.498148 -0.363742
EDGE 2 0.749481 0.498148 0.636258
EDGE 2 -0.258442 -0.013401 -0.440875
EDGE 2 0.741558 0.986599 1.559125

#MMJT_TO_anneal_parms 21 10.305104746 9.498315130 9.047578417 2.815804371 2.634903137 0.701850055 0.258441840 0.013401068 0.440875215 0.250518586 0.501852384 0.363741712 0.265279828 -0.477100589 0.870324084 0.033674937 1.113903778 -0.123494615 0.526471979 0.106274940 0.912813475 0.690343549
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 9 1
# 0 23 1
# 1 12 1
# 1 22 1

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2L_2_111528

CIF file

CGD file