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8L_2_280

Structure Data

Name

8L_2_280

Type Code

n/a

Spacegroup

C m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

10.013

UC volume (Å³)

599.221

avg. TD₁₀

Lattice Parameters

7.467

29.314

7.445

90.000

158.425

90.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	3.0.4.4.4.4

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_8L_2_280_1D_bgbmin.cif
# energy = 0.101041
#FD = 10.01 T-atoms/1000 Angstroms^3

_cell_length_a           7.4671
_cell_length_b           29.3143
_cell_length_c           7.4447
_cell_angle_alpha        90.0000
_cell_angle_beta         158.4254
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m'
_symmetry_Int_Tables_number 8

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.05063 0.00000
O O_11_1 0.47173 0.07636 0.53084
O O_11_2 -0.04311 0.00000 0.04684
O O_12_1 0.10564 0.04446 0.88519
Si Si2 0.16858 0.00000 0.81615
O O_22_1 -0.27467 0.00000 1.25429

_iza_sc_Energy_eV_TO2 = 0.101041

_iza_sc_FrameworkDensity = 10.012945

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000000 0.050629 0.000000
EDGE 1 1.000000 0.050629 1.000000
EDGE 1 0.000000 -0.050629 0.000000
EDGE 1 0.168578 0.000000 -0.183851
EDGE 1 -1.000000 0.050629 -1.000000
ATOM 2 4 0.168578 0.000000 0.816149
EDGE 2 1.168578 0.000000 1.816149
EDGE 2 0.000000 0.050629 1.000000
EDGE 2 -0.831422 0.000000 -0.183851
EDGE 2 0.000000 -0.050629 1.000000

#MMJT_TO_anneal_parms 17 7.467132580 29.314250373 7.444738481 2.765045639 0.050629462 0.168577563 0.816148790 0.471734252 0.076355665 0.530836851 -0.043110967 0.046842407 0.105635648 0.044459447 0.885188185 -0.274668173 1.254292212 0.101041385
# Graph Descriptor
# 8
# 2
# 0 1 
# 4
# 0 4 0
# 0 9 0
# 0 2 1
# 1 4 1

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8L_2_280

CIF file

CGD file