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99L_2_46

Structure Data

Name

99L_2_46

Type Code

n/a

Spacegroup

P 4 m m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

11.058

UC volume (Å³)

723.487

avg. TD₁₀

270

Lattice Parameters

7.246

13.780

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77
VS T1	4.4.4.8.4.8

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_46_2D_bgbmin.cif
# energy = 0.010707
#FD = 11.06 T-atoms/1000 Angstroms^3

_cell_length_a           7.2459
_cell_length_b           7.2459
_cell_length_c           13.7799
_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 0.00000 0.29253 0.00000
O O_11_1 0.00000 0.50000 -0.04439
O O_11_2 0.18279 0.18279 -0.03608
O O_12_1 0.00000 0.30306 0.11670
Si Si2 0.00000 0.29253 0.23340
O O_22_1 0.00000 0.50000 0.27779
O O_22_2 0.18279 0.18279 0.26948

_iza_sc_Energy_eV_TO2 = 0.010707

_iza_sc_FrameworkDensity = 11.057576

_iza_sc_avgTD10 = 269.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77 
1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8
4.4.4.8.4.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000000 0.292528 0.000000
EDGE 1 0.000000 0.707472 0.000000
EDGE 1 -0.292528 0.000000 0.000000
EDGE 1 0.000000 0.292528 0.233400
EDGE 1 0.292528 0.000000 0.000000
ATOM 2 4 0.000000 0.292528 0.233400
EDGE 2 0.000000 0.707472 0.233400
EDGE 2 -0.292528 0.000000 0.233400
EDGE 2 0.000000 0.292528 0.000000
EDGE 2 0.292528 0.000000 0.233400

#MMJT_TO_anneal_parms 13 7.245894905 13.779897586 0.292527904 0.292527642 0.233400451 -0.044389912 0.182792584 -0.036080973 0.303060124 0.116700607 0.277792062 0.182792135 0.269482124 0.010707368
# Graph Descriptor
# 99
# 2
# 5 5 
# 5
# 0 6 0
# 0 12 0
# 0 0 1
# 1 6 1
# 1 12 1

Viewer

99L_2_46

CIF file

CGD file