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1L_2_548

Structure Data

Name

1L_2_548

Type Code

sql

Spacegroup

P 1

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

33.332

UC volume (Å³)

60.002

avg. TD₁₀

222

Lattice Parameters

8.731

5.304

4.901

89.647

138.716

127.525

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_1L_2_548_2D_bgbmin.cif
# energy = 0.204468
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.7306
_cell_length_b           5.3043
_cell_length_c           4.9008
_cell_angle_alpha        89.6473
_cell_angle_beta         138.7165
_cell_angle_gamma        127.5254
_symmetry_space_group_name_H-M  'P 1'
_symmetry_Int_Tables_number 1

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.00000 0.00000
O O_11_1 0.28738 0.28211 0.07584
O O_12_1 0.25650 0.50077 0.50226
O O_12_2 0.25460 0.99856 0.49778
Si Si2 0.51029 1.00000 0.00002
O O_22_1 1.21665 0.71260 0.91557

_iza_sc_Energy_eV_TO2 = 0.204468

_iza_sc_FrameworkDensity = 33.332183

_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 0.000000 0.000000 0.000000
EDGE 1 1.000000 1.000000 1.000000
EDGE 1 0.510294 0.999995 1.000020
EDGE 1 0.510294 -0.000005 1.000020
EDGE 1 -1.000000 -1.000000 -1.000000
ATOM 2 4 0.510294 0.999995 0.000020
EDGE 2 1.510294 1.999995 1.000020
EDGE 2 0.000000 0.000000 -1.000000
EDGE 2 0.000000 1.000000 -1.000000
EDGE 2 -0.489706 -0.000005 -0.999980

#MMJT_TO_anneal_parms 21 8.730594579 5.304288402 4.900819845 1.564640390 2.421058820 2.225738170 0.510294072 0.999995046 0.000020485 0.287376233 0.282110208 0.075841219 0.256499065 0.500767043 0.502263400 0.254600705 0.998562547 0.497780265 1.216649680 0.712603478 0.915568885 0.204468163
# Graph Descriptor
# 1
# 2
# 0 0 
# 4
# 0 13 0
# 0 1 1
# 0 7 1
# 1 13 1

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1L_2_548

CIF file

CGD file