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10L_2_450

Structure Data

Name

10L_2_450

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.99

FD (T/1000 Å³)

15.605

UC volume (Å³)

512.669

avg. TD₁₀

Lattice Parameters

8.452

23.178

2.618

90.000

91.675

90.000

Topological Data

CS and VS

CS T1	1 4 8 9 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.6.6_{6}

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_450_1D_bgbmin.cif
# energy = 0.987392
#FD = 15.60 T-atoms/1000 Angstroms^3

_cell_length_a           8.4523
_cell_length_b           23.1781
_cell_length_c           2.6180
_cell_angle_alpha        90.0000
_cell_angle_beta         91.6749
_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 0.18014 0.24881 0.76810
O O_11_1 0.24359 0.21434 1.27414
O O_11_2 0.00000 0.25099 0.50000
O O_12_1 0.24297 0.31075 1.02291
Si Si2 0.18004 0.37272 0.26538
O O_22_1 0.24340 0.40722 -0.22874
O O_22_2 0.00000 0.37051 0.50000

_iza_sc_Energy_eV_TO2 = 0.987392

_iza_sc_FrameworkDensity = 15.604658

_iza_sc_avgTD10 = 78.000

loop_
_iza_sc_CoordinationSequence
1 4 8 9 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 8 9 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.6_{6}
4.4.4.4.6.6_{6}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.180142 0.248811 0.768099
EDGE 1 0.180142 0.248811 1.768099
EDGE 1 -0.180142 0.248811 0.231901
EDGE 1 0.180044 0.372717 1.265375
EDGE 1 0.180142 0.248811 -0.231901
ATOM 2 4 0.180044 0.372717 0.265375
EDGE 2 0.180044 0.372717 1.265375
EDGE 2 -0.180044 0.372717 0.734625
EDGE 2 0.180142 0.248811 -0.231901
EDGE 2 0.180044 0.372717 -0.734625

#MMJT_TO_anneal_parms 21 8.452283870 23.178145244 2.617993509 1.600028293 0.180142068 0.248810631 0.768099458 0.180044375 0.372716574 0.265375286 0.243588410 0.214336822 1.274140638 0.250989568 0.242965213 0.310752972 1.022912029 0.243404545 0.407218316 -0.228740727 0.370506355 0.987391706
# Graph Descriptor
# 10
# 2
# 0 0 
# 5
# 0 1 0
# 0 4 0
# 0 1 1
# 1 1 1
# 1 4 1

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10L_2_450

CIF file

CGD file