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2L_2_199168

Structure Data

Name

2L_2_199168

Type Code

sql

Spacegroup

P -1

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

1.388

UC volume (Å³)

2882.090

avg. TD₁₀

222

Lattice Parameters

99.897

5.529

5.245

90.000

93.021

95.058

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_199168_2D_bgbmin.cif
# energy = 0.088385
#FD = 1.39 T-atoms/1000 Angstroms^3

_cell_length_a           99.8974
_cell_length_b           5.5294
_cell_length_c           5.2454
_cell_angle_alpha        90.0002
_cell_angle_beta         93.0212
_cell_angle_gamma        95.0580
_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 0.00950 0.01623 0.25953
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.00000 1.00000 0.50000
O O_12_1 0.01869 0.27977 0.26878
O O_12_2 0.01824 -0.22095 0.26833
Si Si2 0.00950 0.51402 0.25954
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.088385

_iza_sc_FrameworkDensity = 1.387891

_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 0.009496 0.016234 0.259533
EDGE 1 -0.009496 -0.016234 -0.259533
EDGE 1 -0.009496 -0.016234 0.740467
EDGE 1 0.009496 0.514020 0.259544
EDGE 1 0.009496 -0.485980 0.259544
ATOM 2 4 0.009496 0.514020 0.259544
EDGE 2 -0.009496 0.485980 -0.259544
EDGE 2 -0.009496 0.485980 0.740456
EDGE 2 0.009496 0.016234 0.259533
EDGE 2 0.009496 1.016234 0.259533

#MMJT_TO_anneal_parms 18 99.897416363 5.529358877 5.245403971 1.570800535 1.623525574 1.659074677 0.009495537 0.016233853 0.259533320 0.009495707 0.514020073 0.259543820 0.018689286 0.279771910 0.268782334 0.018235967 -0.220951191 0.268330015 0.088384968
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 10 0
# 0 0 1
# 0 6 1
# 1 12 1
# 1 13 1

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2L_2_199168

CIF file

CGD file