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99L_2_38

Structure Data

Name

99L_2_38

Type Code

n/a

Spacegroup

P 4 m m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

16.525

UC volume (Å³)

726.171

avg. TD₁₀

181

Lattice Parameters

16.171

2.777

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 23 24 24 24 24 24 24 24 24 24
VS T1	4.4.4.4.12.0

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_99L_2_38_1D_bgbmin.cif
# energy = 0.093676
#FD = 16.53 T-atoms/1000 Angstroms^3

_cell_length_a           16.1708
_cell_length_b           16.1708
_cell_length_c           2.7770
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 m m'
_symmetry_Int_Tables_number 99

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15352 0.40903 0.00000
O O_11_1 0.10030 0.39917 0.49997
O O_11_2 0.19604 0.50000 0.00030
O O_12_1 0.22515 0.33955 0.00065
Si Si2 0.32410 0.32410 0.00133
O O_22_1 0.36232 0.36232 -0.49816

_iza_sc_Energy_eV_TO2 = 0.093676

_iza_sc_FrameworkDensity = 16.525013

_iza_sc_avgTD10 = 180.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 23 24 24 24 24 24 24 24 24 24 
1 4 8 12 16 20 23 24 24 24 24 24 24 24 24 24

loop_
_iza_sc_VertexSymbols
4.4.4.4.12.0
4.4.4.4.12.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.153523 0.409031 0.000000
EDGE 1 0.153523 0.409031 1.000000
EDGE 1 0.153523 0.590969 0.000000
EDGE 1 0.324099 0.324099 0.001332
EDGE 1 0.153523 0.409031 -1.000000
ATOM 2 4 0.324099 0.324099 0.001332
EDGE 2 0.324099 0.324099 1.001332
EDGE 2 0.153523 0.409031 0.000000
EDGE 2 0.324099 0.324099 -0.998668
EDGE 2 0.409031 0.153523 0.000000

#MMJT_TO_anneal_parms 16 16.170835559 2.776991208 0.153523287 0.409030677 0.324098636 0.001331681 0.100304940 0.399166328 0.499965389 0.196036574 0.000299725 0.225152311 0.339547415 0.000652946 0.362322181 -0.498162681 0.093675693
# Graph Descriptor
# 99
# 2
# 0 6 
# 4
# 0 1 0
# 0 27 0
# 0 0 1
# 1 1 1

Viewer

99L_2_38

CIF file

CGD file