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10L_2_6869

Structure Data

Name

10L_2_6869

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

3.563

UC volume (Å³)

1684.201

avg. TD₁₀

Lattice Parameters

14.161

56.071

2.719

90.000

128.741

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	4.4.4_{2}.4_{2}.4_{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_6869_1D_bgbmin.cif
# energy = 0.504166
#FD = 3.56 T-atoms/1000 Angstroms^3

_cell_length_a           14.1612
_cell_length_b           56.0705
_cell_length_c           2.7194
_cell_angle_alpha        90.0000
_cell_angle_beta         128.7408
_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 0.36926 0.24928 0.74111
O O_11_1 0.29791 0.24123 1.00857
O O_11_2 0.50000 0.23797 1.00000
O O_12_1 0.38588 0.27723 0.96299
Si Si2 0.50000 0.29388 0.50000
O O_22_1 0.50000 0.31007 1.00000

_iza_sc_Energy_eV_TO2 = 0.504166

_iza_sc_FrameworkDensity = 3.562541

_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
4.4.4_{2}.4_{2}.4_{2}.0
4.4.4_{2}.4_{2}.4_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.369256 0.249279 0.741112
EDGE 1 0.369256 0.249279 1.741112
EDGE 1 0.630744 0.249279 1.258888
EDGE 1 0.500000 0.293880 1.500000
EDGE 1 0.369256 0.249279 -0.258888
ATOM 2 4 0.500000 0.293880 0.500000
EDGE 2 0.500000 0.293880 1.500000
EDGE 2 0.369256 0.249279 -0.258888
EDGE 2 0.500000 0.293880 -0.500000
EDGE 2 0.630744 0.249279 1.258888

#MMJT_TO_anneal_parms 16 14.161199405 56.070451158 2.719386752 2.246950727 0.369256350 0.249278610 0.741111748 0.293880273 0.297913176 0.241227431 1.008568052 0.237972461 0.385883733 0.277226610 0.962993191 0.310069763 0.504165656
# Graph Descriptor
# 10
# 2
# 0 5 
# 4
# 0 1 0
# 0 8 0
# 0 1 1
# 1 1 1

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10L_2_6869

CIF file

CGD file