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100L_2_1198

Structure Data

Name

100L_2_1198

Type Code

n/a

Spacegroup

100

P 4 b m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

10.374

UC volume (Å³)

1156.732

avg. TD₁₀

Lattice Parameters

20.402

2.779

90.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	3.0.4.4.4.4

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_100L_2_1198_1D_bgbmin.cif
# energy = 0.092218
#FD = 10.37 T-atoms/1000 Angstroms^3

_cell_length_a           20.4016
_cell_length_b           20.4016
_cell_length_c           2.7791
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 b m'
_symmetry_Int_Tables_number 100

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22108 0.17608 0.00000
O O_11_1 0.17974 0.16494 0.50001
O O_11_2 0.24965 0.25035 -0.00001
O O_12_1 0.28323 0.12613 0.00005
Si Si2 0.36186 0.13814 0.00010
O O_22_1 0.39212 0.10788 -0.49988

_iza_sc_Energy_eV_TO2 = 0.092218

_iza_sc_FrameworkDensity = 10.374106

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.221080 0.176084 0.000000
EDGE 1 0.221080 0.176084 1.000000
EDGE 1 0.323916 0.278920 0.000000
EDGE 1 0.361858 0.138142 0.000105
EDGE 1 0.221080 0.176084 -1.000000
ATOM 2 4 0.361858 0.138142 0.000105
EDGE 2 0.361858 0.138142 1.000105
EDGE 2 0.221080 0.176084 0.000000
EDGE 2 0.361858 0.138142 -0.999895
EDGE 2 0.323916 0.278920 0.000000

#MMJT_TO_anneal_parms 16 20.401604322 2.779085604 0.221080220 0.176084134 0.138142405 0.000104995 0.179741442 0.164944881 0.500006078 0.250354549 -0.000012312 0.283230721 0.126130033 0.000047959 0.107882689 -0.499879529 0.092218478
# Graph Descriptor
# 100
# 2
# 0 4 
# 4
# 0 1 0
# 0 36 0
# 0 0 1
# 1 1 1

Viewer

100L_2_1198

CIF file

CGD file