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129L_1_2

Structure Data

Name

129L_1_2

Type Code

n/a

Spacegroup

129

P 4/n m m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

10.054

UC volume (Å³)

1591.481

avg. TD₁₀

270

Lattice Parameters

10.241

15.173

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77
VS T1	4.4.4.8.4.8

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_129L_1_2_2D_bgbmin.cif
# energy = 0.010560
#FD = 10.05 T-atoms/1000 Angstroms^3

_cell_length_a           10.2414
_cell_length_b           10.2414
_cell_length_c           15.1734
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n m m:1'
_symmetry_Int_Tables_number 129

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14598 0.14598 0.10638
O O_11_1 0.15060 0.15060 0.00000
O O_11_2 0.18286 0.00000 0.13961
O O_11_3 0.00000 0.18288 0.13960
O O_11_4 0.25000 0.25000 0.14609

_iza_sc_Energy_eV_TO2 = 0.010560

_iza_sc_FrameworkDensity = 10.053545

_iza_sc_avgTD10 = 269.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.145978 0.145981 0.106382
EDGE 1 0.145981 0.145978 -0.106382
EDGE 1 0.145978 -0.145981 0.106382
EDGE 1 -0.145978 0.145981 0.106382
EDGE 1 0.354019 0.354022 0.106382

#MMJT_TO_anneal_parms 12 10.241376541 15.173440907 0.145978216 0.145980861 0.106381765 0.150603338 0.182858203 0.139606889 0.182881174 0.139602086 0.249995764 0.146090578 0.010560262
# Graph Descriptor
# 129
# 1
# 0 
# 4
# 0 16 0
# 0 38 0
# 0 40 0
# 0 42 0

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129L_1_2

CIF file

CGD file