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99L_2_52

Structure Data

Name

99L_2_52

Type Code

n/a

Spacegroup

P 4 m m

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

14.707

UC volume (Å³)

543.973

avg. TD₁₀

137

Lattice Parameters

13.916

2.809

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_2_52_1D_bgbmin.cif
# energy = 0.132031
#FD = 14.71 T-atoms/1000 Angstroms^3

_cell_length_a           13.9162
_cell_length_b           13.9162
_cell_length_c           2.8089
_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 0.29366 0.00000
O O_11_1 0.00000 0.35564 0.50001
O O_12_1 0.09273 0.22385 0.99993
Si Si2 0.20765 0.20765 0.99988
O O_22_1 0.25148 0.25148 1.49987

_iza_sc_Energy_eV_TO2 = 0.132031

_iza_sc_FrameworkDensity = 14.706738

_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 
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
4.4.4.4.8.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000000 0.293658 0.000000
EDGE 1 0.000000 0.293658 1.000000
EDGE 1 0.207654 0.207654 -0.000117
EDGE 1 0.000000 0.293658 -1.000000
EDGE 1 -0.207654 0.207654 -0.000117
ATOM 2 4 0.207654 0.207654 0.999883
EDGE 2 0.207654 0.207654 1.999883
EDGE 2 0.000000 0.293658 1.000000
EDGE 2 0.207654 0.207654 -0.000117
EDGE 2 0.293658 0.000000 1.000000

#MMJT_TO_anneal_parms 12 13.916219987 2.808866276 0.293657840 0.207654402 0.999882973 0.355642157 0.500011905 0.092726535 0.223851640 0.999934374 0.251479426 1.499871260 0.132031252
# Graph Descriptor
# 99
# 2
# 5 6 
# 3
# 0 1 0
# 0 2 1
# 1 1 1

Viewer

99L_2_52

CIF file

CGD file