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10L_2_9788

Structure Data

Name

10L_2_9788

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.66

FD (T/1000 Å³)

11.064

UC volume (Å³)

542.315

avg. TD₁₀

110

Lattice Parameters

16.811

11.276

2.883

90.000

82.914

90.000

Topological Data

CS and VS

CS T1	1 4 9 12 12 12 12 12 12 12 12 12 12 12 12 12
VS T1	4.5.4.5_{2}.4.0
CS T2	1 4 10 10 10 12 12 12 12 12 12 12 12 12 12 12
VS T2	4.5_{3}.4.5_{3}.5_{2}.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_10L_2_9788_1D_bgbmin.cif
# energy = 0.661017
#FD = 11.06 T-atoms/1000 Angstroms^3

_cell_length_a           16.8105
_cell_length_b           11.2764
_cell_length_c           2.8829
_cell_angle_alpha        90.0000
_cell_angle_beta         82.9144
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09676 0.23828 0.45742
O O_11_1 0.12825 0.17992 0.93476
O O_11_2 0.00000 0.23194 0.50000
O O_12_1 0.12249 0.37707 0.46653
Si Si2 0.08166 0.50000 0.67054
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.661017

_iza_sc_FrameworkDensity = 11.063762

_iza_sc_avgTD10 = 109.000

loop_
_iza_sc_CoordinationSequence
1 4 9 12 12 12 12 12 12 12 12 12 12 12 12 12 
1 4 10 10 10 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
4.5.4.5_{2}.4.0
4.5_{3}.4.5_{3}.5_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.096756 0.238275 0.457420
EDGE 1 0.096756 0.238275 1.457420
EDGE 1 -0.096756 0.238275 0.542580
EDGE 1 0.081663 0.500000 0.670540
EDGE 1 0.096756 0.238275 -0.542580
ATOM 2 4 0.081663 0.500000 0.670540
EDGE 2 -0.081663 0.500000 0.329460
EDGE 2 -0.081663 0.500000 1.329460
EDGE 2 0.096756 0.238275 0.457420
EDGE 2 0.096756 0.761725 0.457420

#MMJT_TO_anneal_parms 16 16.810487396 11.276399160 2.882883437 1.447129915 0.096756230 0.238275260 0.457419696 0.081662647 0.670539644 0.128247837 0.179921700 0.934757792 0.231939792 0.122485839 0.377074913 0.466529495 0.661016575
# Graph Descriptor
# 10
# 2
# 0 20 
# 5
# 0 1 0
# 0 4 0
# 0 0 1
# 1 4 1
# 1 5 1

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10L_2_9788

CIF file

CGD file