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2L_2_364599

Structure Data

Name

2L_2_364599

Type Code

sql

Spacegroup

P -1

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

1.394

UC volume (Å³)

2869.318

avg. TD₁₀

222

Lattice Parameters

5.239

7.629

98.915

92.101

90.479

133.359

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_364599_2D_bgbmin.cif
# energy = 0.104874
#FD = 1.39 T-atoms/1000 Angstroms^3

_cell_length_a           5.2385
_cell_length_b           7.6294
_cell_length_c           98.9153
_cell_angle_alpha        92.1006
_cell_angle_beta         90.4788
_cell_angle_gamma        133.3592
_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 0.26153 0.01002 0.00958
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.50000 1.00000 1.00000
O O_12_1 -0.02214 1.23078 0.98155
O O_12_2 0.52213 0.26922 0.01845
Si Si2 0.23849 0.49001 0.99042
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 = 0.104874

_iza_sc_FrameworkDensity = 1.394062

_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 0.261527 0.010016 0.009579
EDGE 1 -0.261527 -0.010016 -0.009579
EDGE 1 0.738473 -0.010016 -0.009579
EDGE 1 -0.238489 -0.490013 0.009580
EDGE 1 0.761511 0.509987 0.009580
ATOM 2 4 0.238489 0.490013 0.990420
EDGE 2 -0.238489 0.509987 1.009580
EDGE 2 0.761511 0.509987 1.009580
EDGE 2 -0.261527 -0.010016 0.990421
EDGE 2 0.738473 0.989984 0.990421

#MMJT_TO_anneal_parms 18 5.238487235 7.629413722 98.915273587 1.607459533 1.579152562 2.327557944 0.261527294 0.010015879 0.009579036 0.238489409 0.490013216 0.990420246 -0.022142417 1.230776742 0.981552646 0.522128908 0.269215724 0.018449819 0.104873593
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 10 1
# 0 22 1
# 1 14 1
# 1 23 1

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2L_2_364599

CIF file

CGD file