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2L_2_50554

Structure Data

Name

2L_2_50554

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.98

FD (T/1000 Å³)

33.306

UC volume (Å³)

120.100

avg. TD₁₀

382

Lattice Parameters

6.075

7.921

2.970

116.524

95.827

70.190

Topological Data

CS and VS

CS T1	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.4.4.0.6_{2}.6_{2}
CS T2	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.8_{8}.4.8_{12}.4.8_{12}

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_50554_2D_bgbmin.cif
# energy = 0.984297
#FD = 33.31 T-atoms/1000 Angstroms^3

_cell_length_a           6.0746
_cell_length_b           7.9213
_cell_length_c           2.9702
_cell_angle_alpha        116.5243
_cell_angle_beta         95.8274
_cell_angle_gamma        70.1899
_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 0.18417 0.16821 0.23584
O O_11_1 0.26431 0.05076 0.61643
O O_12_1 0.28566 0.35799 0.51292
O O_12_2 0.10319 0.75565 -0.18715
Si Si2 0.21300 0.57812 0.00002
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.984297

_iza_sc_FrameworkDensity = 33.305607

_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 0.184171 0.168208 0.235844
EDGE 1 0.184171 0.168208 1.235844
EDGE 1 0.212996 0.578116 1.000020
EDGE 1 -0.212996 0.421884 -0.000020
EDGE 1 0.184171 0.168208 -0.764156
ATOM 2 4 0.212996 0.578116 0.000020
EDGE 2 -0.212996 0.421884 -0.000020
EDGE 2 0.787004 0.421884 -0.000020
EDGE 2 0.184171 0.168208 -0.764156
EDGE 2 -0.184171 0.831792 -0.235844

#MMJT_TO_anneal_parms 21 6.074641034 7.921269601 2.970178611 2.033732484 1.672503462 1.225045172 0.184171030 0.168207525 0.235843658 0.212995643 0.578115673 0.000020169 0.264306539 0.050763285 0.616433427 0.285663588 0.357986953 0.512921590 0.103185157 0.755650064 -0.187149957 0.984296773
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 1 1
# 0 12 1
# 1 12 1
# 1 21 1

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2L_2_50554

CIF file

CGD file