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99L_2_8

Structure Data

Name

99L_2_8

Type Code

n/a

Spacegroup

P 4 m m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

8.394

UC volume (Å³)

1906.047

avg. TD₁₀

Lattice Parameters

26.215

2.774

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_8_1D_bgbmin.cif
# energy = 0.096588
#FD = 8.39 T-atoms/1000 Angstroms^3

_cell_length_a           26.2147
_cell_length_b           26.2147
_cell_length_c           2.7736
_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 0.20486 0.29194 0.00000
O O_11_1 0.21106 0.32477 0.50004
O O_11_2 0.24731 0.24731 -0.00027
O O_12_1 0.14891 0.26561 0.00101
Si Si2 0.12256 0.20964 0.00157
O O_22_1 0.08971 0.20354 -0.49836
O O_22_2 0.16714 0.16714 0.00237

_iza_sc_Energy_eV_TO2 = 0.096588

_iza_sc_FrameworkDensity = 8.394483

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.204864 0.291945 0.000000
EDGE 1 0.204864 0.291945 1.000000
EDGE 1 0.291945 0.204864 0.000000
EDGE 1 0.122555 0.209636 0.001570
EDGE 1 0.204864 0.291945 -1.000000
ATOM 2 4 0.122555 0.209636 0.001570
EDGE 2 0.122555 0.209636 1.001570
EDGE 2 0.209636 0.122555 0.001570
EDGE 2 0.204864 0.291945 0.000000
EDGE 2 0.122555 0.209636 -0.998430

#MMJT_TO_anneal_parms 20 26.214663704 2.773559211 0.204864392 0.291944874 0.122555111 0.209636397 0.001570186 0.211056745 0.324774411 0.500043549 0.247308382 -0.000266740 0.148907951 0.265608313 0.001008305 0.089712135 0.203538414 -0.498358252 0.167140695 0.002365844 0.096588374
# Graph Descriptor
# 99
# 2
# 0 0 
# 5
# 0 1 0
# 0 42 0
# 0 0 1
# 1 1 1
# 1 42 1

Viewer

99L_2_8

CIF file

CGD file