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10L_2_13315

Structure Data

Name

10L_2_13315

Type Code

sql

Spacegroup

P 2/m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

13.039

UC volume (Å³)

306.778

avg. TD₁₀

222

Lattice Parameters

4.904

2.786

23.232

90.000

104.885

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_10L_2_13315_2D_bgbmin.cif
# energy = 0.095513
#FD = 13.04 T-atoms/1000 Angstroms^3

_cell_length_a           4.9040
_cell_length_b           2.7862
_cell_length_c           23.2319
_cell_angle_alpha        90.0000
_cell_angle_beta         104.8847
_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 0.00009 0.50000 0.23363
O O_11_1 0.02026 0.00000 0.19739
O O_12_1 -0.29716 0.50000 0.25206
O O_12_2 0.74593 0.50000 0.70587
Si Si2 0.40386 0.50000 0.68744
O O_22_1 0.29580 0.00000 0.65121

_iza_sc_Energy_eV_TO2 = 0.095513

_iza_sc_FrameworkDensity = 13.038756

_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 0.000089 0.500000 0.233626
EDGE 1 0.000089 -0.500000 0.233626
EDGE 1 -0.403859 0.500000 0.312560
EDGE 1 0.596141 0.500000 0.312560
EDGE 1 0.000089 1.500000 0.233626
ATOM 2 4 0.403859 0.500000 0.687440
EDGE 2 0.403859 -0.500000 0.687440
EDGE 2 -0.000089 0.500000 0.766374
EDGE 2 0.999911 0.500000 0.766374
EDGE 2 0.403859 1.500000 0.687440

#MMJT_TO_anneal_parms 16 4.904016542 2.786192595 23.231852214 1.830583881 0.000088840 0.233625895 0.403858669 0.687440144 0.020259958 0.197390062 -0.297158299 0.252058345 0.745932400 0.705865362 0.295802382 0.651209881 0.095513230
# Graph Descriptor
# 10
# 2
# 20 20 
# 4
# 0 21 0
# 0 4 1
# 0 7 1
# 1 21 1

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10L_2_13315

CIF file

CGD file