Viewer

99L_2_29

Structure Data

Name

99L_2_29

Type Code

n/a

Spacegroup

P 4 m m

Energy (eV/TO₂)

0.11

FD (T/1000 Å³)

19.741

UC volume (Å³)

607.860

avg. TD₁₀

109

Lattice Parameters

14.794

2.777

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12
VS T1	4.4.4.4.6.0

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_29_1D_bgbmin.cif
# energy = 0.112159
#FD = 19.74 T-atoms/1000 Angstroms^3

_cell_length_a           14.7939
_cell_length_b           14.7939
_cell_length_c           2.7774
_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 0.16763 0.39990 0.00000
O O_11_1 0.22557 0.38811 0.49995
O O_11_2 0.12271 0.50000 -0.00008
O O_12_1 0.08861 0.32612 -0.00003
Si Si2 0.00000 0.26251 0.00055
O O_22_1 0.00000 0.20333 -0.49939

_iza_sc_Energy_eV_TO2 = 0.112159

_iza_sc_FrameworkDensity = 19.741443

_iza_sc_avgTD10 = 108.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12 
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.0
4.4.4.4.6.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.167629 0.399897 0.000000
EDGE 1 0.167629 0.399897 1.000000
EDGE 1 0.167629 0.600103 0.000000
EDGE 1 0.000000 0.262508 0.000552
EDGE 1 0.167629 0.399897 -1.000000
ATOM 2 4 0.000000 0.262508 0.000552
EDGE 2 0.000000 0.262508 1.000552
EDGE 2 0.167629 0.399897 0.000000
EDGE 2 0.000000 0.262508 -0.999448
EDGE 2 -0.167629 0.399897 0.000000

#MMJT_TO_anneal_parms 16 14.793870543 2.777401908 0.167628902 0.399896981 0.262507901 0.000551903 0.225572943 0.388113690 0.499952009 0.122712355 -0.000080848 0.088611586 0.326115747 -0.000032590 0.203331102 -0.499389144 0.112159165
# Graph Descriptor
# 99
# 2
# 0 5 
# 4
# 0 1 0
# 0 27 0
# 0 0 1
# 1 1 1

Viewer

99L_2_29

CIF file

CGD file