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127L_1_3

Structure Data

Name

127L_1_3

Type Code

n/a

Spacegroup

127

P 4/m b m

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

10.718

UC volume (Å³)

1492.844

avg. TD₁₀

270

Lattice Parameters

8.594

20.212

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_127L_1_3_2D_bgbmin.cif
# energy = 0.711661
#FD = 10.72 T-atoms/1000 Angstroms^3

_cell_length_a           8.5941
_cell_length_b           8.5941
_cell_length_c           20.2122
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m b m'
_symmetry_Int_Tables_number 127

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24688 0.00000 0.07992
O O_11_1 0.13995 -0.14362 0.10812
O O_11_2 0.24721 -0.00097 0.00000
O O_11_3 0.09717 0.40283 0.11035

_iza_sc_Energy_eV_TO2 = 0.711661

_iza_sc_FrameworkDensity = 10.717774

_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 0.246876 0.000000 0.079921
EDGE 1 -0.000000 0.246876 0.079921
EDGE 1 0.246876 0.000000 -0.079921
EDGE 1 0.500000 -0.253124 0.079921
EDGE 1 0.000000 -0.246876 0.079921

#MMJT_TO_anneal_parms 12 8.594118067 20.212161559 0.246875633 0.000000007 0.079921430 0.139948203 -0.143618873 0.108123577 0.247212144 -0.000967268 0.402828491 0.110354111 0.711661312
# Graph Descriptor
# 127
# 1
# 0 
# 3
# 0 4 0
# 0 28 0
# 0 43 0

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127L_1_3

CIF file

CGD file