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14L_2_131607

Structure Data

Name

14L_2_131607

Type Code

sql

Spacegroup

P 21/c

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

1.490

UC volume (Å³)

5369.569

avg. TD₁₀

222

Lattice Parameters

95.753

10.179

5.546

90.000

96.623

90.000

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_14L_2_131607_2D_bgbmin.cif
# energy = 0.084123
#FD = 1.49 T-atoms/1000 Angstroms^3

_cell_length_a           95.7526
_cell_length_b           10.1791
_cell_length_c           5.5461
_cell_angle_alpha        90.0000
_cell_angle_beta         96.6233
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.51304 0.10168 0.02772
O O_11_1 0.50000 0.00000 1.00000
O O_12_1 0.52233 0.07933 0.29525
O O_12_2 0.52185 0.08043 0.79429
O O_12_3 0.50684 0.24994 0.51429
Si Si2 0.51304 0.10158 0.52563
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.084123

_iza_sc_FrameworkDensity = 1.489877

_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 0.513037 0.101684 0.027718
EDGE 1 0.486963 -0.101684 -0.027718
EDGE 1 0.513041 0.101581 0.525634
EDGE 1 0.513041 0.101581 -0.474366
EDGE 1 0.513041 0.398419 0.025634
ATOM 2 4 0.513041 0.101581 0.525634
EDGE 2 0.486959 -0.101581 0.474366
EDGE 2 0.513037 0.101684 0.027718
EDGE 2 0.513037 0.101684 1.027718
EDGE 2 0.513037 0.398316 0.527718

#MMJT_TO_anneal_parms 19 95.752576345 10.179052421 5.546129581 1.686395526 0.513037482 0.101684039 0.027717692 0.513041187 0.101581121 0.525634032 0.522331656 0.079330599 0.295247738 0.521854455 0.080431200 0.794288896 0.506837029 0.249944171 0.514293677 0.084123011
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 12 0
# 0 0 1
# 0 2 1
# 0 19 1
# 1 13 1

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14L_2_131607

CIF file

CGD file