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2L_2_105501

Structure Data

Name

2L_2_105501

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.90

FD (T/1000 Å³)

33.314

UC volume (Å³)

120.072

avg. TD₁₀

383

Lattice Parameters

5.148

11.955

10.310

167.293

103.046

71.291

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_105501_2D_bgbmin.cif
# energy = 0.900511
#FD = 33.31 T-atoms/1000 Angstroms^3

_cell_length_a           5.1482
_cell_length_b           11.9546
_cell_length_c           10.3099
_cell_angle_alpha        167.2926
_cell_angle_beta         103.0459
_cell_angle_gamma        71.2907
_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 0.19706 0.10317 0.96235
O O_11_1 0.14331 -0.21671 1.72655
O O_12_1 0.44850 -0.17241 0.56695
O O_12_2 0.02942 -0.16686 1.55184
Si Si2 0.25300 0.14826 0.76030
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.900511

_iza_sc_FrameworkDensity = 33.313562

_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 0.197058 0.103174 0.962354
EDGE 1 0.197058 1.103174 1.962354
EDGE 1 0.253004 0.148255 0.760295
EDGE 1 0.253004 -0.851745 -0.239705
EDGE 1 0.197058 -0.896826 -0.037646
ATOM 2 4 0.253004 0.148255 0.760295
EDGE 2 -0.253004 -0.148255 0.239705
EDGE 2 0.746996 -0.148255 0.239705
EDGE 2 0.197058 0.103174 0.962354
EDGE 2 0.197058 1.103174 1.962354

#MMJT_TO_anneal_parms 21 5.148178006 11.954561757 10.309938921 2.919807200 1.798490726 1.244257560 0.197057631 0.103173950 0.962353716 0.253003567 0.148255021 0.760295388 0.143312629 -0.216712884 1.726551108 0.448502108 -0.172405424 0.566948612 0.029421826 -0.166861123 1.551841342 0.900510846
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 0 1
# 0 8 1
# 1 10 1
# 1 19 1

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2L_2_105501

CIF file

CGD file