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2L_2_437083

Structure Data

Name

2L_2_437083

Type Code

sql

Spacegroup

P -1

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

1.441

UC volume (Å³)

2775.487

avg. TD₁₀

222

Lattice Parameters

7.622

5.529

96.032

94.510

85.535

136.509

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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_437083_2D_bgbmin.cif
# energy = 0.088385
#FD = 1.44 T-atoms/1000 Angstroms^3

_cell_length_a           7.6216
_cell_length_b           5.5294
_cell_length_c           96.0324
_cell_angle_alpha        94.5096
_cell_angle_beta         85.5355
_cell_angle_gamma        136.5086
_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 0.25546 0.24310 0.49014
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.50000 0.50000 0.50000
O O_12_1 0.26075 0.48426 0.48059
O O_12_2 0.26047 -0.01539 0.48106
Si Si2 0.25546 0.74089 0.49014
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.088385

_iza_sc_FrameworkDensity = 1.441185

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.255455 0.243099 0.490140
EDGE 1 -0.255455 -0.243099 0.509860
EDGE 1 0.744545 0.756901 0.509860
EDGE 1 0.255458 0.740889 0.490139
EDGE 1 0.255458 -0.259111 0.490139
ATOM 2 4 0.255458 0.740889 0.490139
EDGE 2 -0.255458 0.259111 0.509861
EDGE 2 0.744542 1.259111 0.509861
EDGE 2 0.255455 0.243099 0.490140
EDGE 2 0.255455 1.243099 0.490140

#MMJT_TO_anneal_parms 18 7.621628540 5.529393791 96.032352947 1.649504120 1.492876148 2.382524375 0.255455247 0.243099065 0.490140059 0.255458191 0.740888507 0.490139441 0.260750336 0.484256932 0.480593491 0.260468579 -0.015387315 0.481062549 0.088384949
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 10 0
# 0 22 0
# 0 0 1
# 0 6 1
# 1 13 1
# 1 25 1

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2L_2_437083

CIF file

CGD file