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55L_2_729

Structure Data

Name

55L_2_729

Type Code

n/a

Spacegroup

P b a m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

13.796

UC volume (Å³)

1159.745

avg. TD₁₀

303

Lattice Parameters

5.287

9.157

23.956

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_55L_2_729_2D_bgbmin.cif
# energy = 0.010252
#FD = 13.80 T-atoms/1000 Angstroms^3

_cell_length_a           5.2870
_cell_length_b           9.1567
_cell_length_c           23.9560
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a m'
_symmetry_Int_Tables_number 55

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00120 0.16743 0.17043
O O_11_1 0.50000 0.50000 0.14855
O O_11_2 0.25181 0.24939 0.14731
O O_12_1 0.00120 0.16971 0.23762
Si Si2 0.00115 0.16744 0.30482
O O_22_1 0.50000 0.50000 0.32669
O O_22_2 -0.24828 0.25058 0.32794

_iza_sc_Energy_eV_TO2 = 0.010252

_iza_sc_FrameworkDensity = 13.796196

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87 
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.001199 0.167431 0.170428
EDGE 1 -0.001199 -0.167431 0.170428
EDGE 1 0.501199 0.332569 0.170428
EDGE 1 0.001149 0.167438 0.304819
EDGE 1 -0.498801 0.332569 0.170428
ATOM 2 4 0.001149 0.167438 0.304819
EDGE 2 -0.001149 -0.167438 0.304819
EDGE 2 0.501149 0.332562 0.304819
EDGE 2 0.001199 0.167431 0.170428
EDGE 2 -0.498851 0.332562 0.304819

#MMJT_TO_anneal_parms 20 5.286983162 9.156688160 23.955997552 0.001198594 0.167431219 0.170427985 0.001149472 0.167437923 0.304818567 0.148549047 0.251805314 0.249385917 0.147308419 0.001200211 0.169713718 0.237621468 0.326687330 -0.248278068 0.250582129 0.327941318 0.010252343
# Graph Descriptor
# 55
# 2
# 0 0 
# 5
# 0 1 0
# 0 23 0
# 0 0 1
# 1 1 1
# 1 23 1

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55L_2_729

CIF file

CGD file