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100L_2_1238

Structure Data

Name

100L_2_1238

Type Code

n/a

Spacegroup

100

P 4 b m

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

20.105

UC volume (Å³)

596.859

avg. TD₁₀

Lattice Parameters

14.565

2.814

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_1238_1D_bgbmin.cif
# energy = 0.252798
#FD = 20.11 T-atoms/1000 Angstroms^3

_cell_length_a           14.5648
_cell_length_b           14.5648
_cell_length_c           2.8136
_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 0.34364 0.00000 0.00000
O O_11_1 0.32139 0.05229 0.50008
O O_11_2 0.05892 0.44108 0.00010
O O_12_1 0.09059 0.27802 0.99883
Si Si2 0.20072 0.29928 0.99689
O O_22_1 0.24280 0.25720 0.49643

_iza_sc_Energy_eV_TO2 = 0.252798

_iza_sc_FrameworkDensity = 20.105450

_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 0.343641 0.000000 0.000000
EDGE 1 0.343641 0.000000 1.000000
EDGE 1 0.500000 -0.156359 0.000000
EDGE 1 0.299280 -0.200720 -0.003111
EDGE 1 0.343641 0.000000 -1.000000
ATOM 2 4 0.200720 0.299280 0.996889
EDGE 2 0.200720 0.299280 1.996889
EDGE 2 -0.000000 0.343641 1.000000
EDGE 2 0.200720 0.299280 -0.003111
EDGE 2 0.156359 0.500000 1.000000

#MMJT_TO_anneal_parms 16 14.564759136 2.813590208 0.343641451 0.000000016 0.299279838 0.996889329 0.321391856 0.052291428 0.500080941 0.441082304 0.000103832 0.090594655 0.278023146 0.998830938 0.257195749 0.496433951 0.252797694
# Graph Descriptor
# 100
# 2
# 0 4 
# 4
# 0 1 0
# 0 39 0
# 0 20 1
# 1 1 1

Viewer

100L_2_1238

CIF file

CGD file