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99L_2_37

Structure Data

Name

99L_2_37

Type Code

n/a

Spacegroup

P 4 m m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

19.972

UC volume (Å³)

600.849

avg. TD₁₀

181

Lattice Parameters

14.676

2.789

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_37_1D_bgbmin.cif
# energy = 0.102657
#FD = 19.97 T-atoms/1000 Angstroms^3

_cell_length_a           14.6764
_cell_length_b           14.6764
_cell_length_c           2.7895
_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 0.19906 0.33981 0.00000
O O_11_1 0.23350 0.38822 0.49999
O O_11_2 0.23520 0.23520 0.00026
O O_12_1 0.08889 0.33997 0.99901
Si Si2 0.00000 0.27464 0.99817
O O_22_1 0.00000 0.21538 0.49799

_iza_sc_Energy_eV_TO2 = 0.102657

_iza_sc_FrameworkDensity = 19.971909

_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 0.199061 0.339811 0.000000
EDGE 1 0.199061 0.339811 1.000000
EDGE 1 0.339811 0.199061 0.000000
EDGE 1 0.000000 0.274645 -0.001833
EDGE 1 0.199061 0.339811 -1.000000
ATOM 2 4 0.000000 0.274645 0.998167
EDGE 2 0.000000 0.274645 1.998167
EDGE 2 0.199061 0.339811 1.000000
EDGE 2 0.000000 0.274645 -0.001833
EDGE 2 -0.199061 0.339811 1.000000

#MMJT_TO_anneal_parms 16 14.676418719 2.789468631 0.199061074 0.339811080 0.274644923 0.998166596 0.233502472 0.388221198 0.499992513 0.235200438 0.000256355 0.088890451 0.339974848 0.999006296 0.215382071 0.497990155 0.102657461
# Graph Descriptor
# 99
# 2
# 0 5 
# 4
# 0 1 0
# 0 42 0
# 0 2 1
# 1 1 1

Viewer

99L_2_37

CIF file

CGD file