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99L_1_2

Structure Data

Name

99L_1_2

Type Code

n/a

Spacegroup

P 4 m m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

17.842

UC volume (Å³)

448.397

avg. TD₁₀

137

Lattice Parameters

12.713

2.775

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16
VS T1	4.4.4.4.8.0

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_1_2_1D_bgbmin.cif
# energy = 0.093436
#FD = 17.84 T-atoms/1000 Angstroms^3

_cell_length_a           12.7125
_cell_length_b           12.7125
_cell_length_c           2.7746
_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 0.20135 0.37633 0.00000
O O_11_1 0.13775 0.35003 0.50002
O O_11_2 0.23138 0.50000 0.00013
O O_11_3 0.30993 0.30993 -0.00000

_iza_sc_Energy_eV_TO2 = 0.093436

_iza_sc_FrameworkDensity = 17.841535

_iza_sc_avgTD10 = 136.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16

loop_
_iza_sc_VertexSymbols
4.4.4.4.8.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.201352 0.376330 0.000000
EDGE 1 0.201352 0.376330 1.000000
EDGE 1 0.201352 0.623670 0.000000
EDGE 1 0.376330 0.201352 0.000000
EDGE 1 0.201352 0.376330 -1.000000

#MMJT_TO_anneal_parms 11 12.712537844 2.774554451 0.201352120 0.376329583 0.137750728 0.350033105 0.500018069 0.231378239 0.000125820 0.309930957 -0.000004847 0.093435678
# Graph Descriptor
# 99
# 1
# 0 
# 3
# 0 1 0
# 0 27 0
# 0 42 0

Viewer

99L_1_2

CIF file

CGD file