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100L_2_1216

Structure Data

Name

100L_2_1216

Type Code

n/a

Spacegroup

100

P 4 b m

Energy (eV/TO₂)

0.73

FD (T/1000 Å³)

14.281

UC volume (Å³)

840.303

avg. TD₁₀

109

Lattice Parameters

17.399

2.776

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_100L_2_1216_1D_bgbmin.cif
# energy = 0.730139
#FD = 14.28 T-atoms/1000 Angstroms^3

_cell_length_a           17.3993
_cell_length_b           17.3993
_cell_length_c           2.7757
_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 0.36267 0.00000 0.00000
O O_11_1 0.32325 -0.03295 0.50000
O O_11_2 0.04865 0.45135 0.00014
O O_12_1 0.33525 0.08176 0.00019
Si Si2 0.32852 0.17148 0.00018
O O_22_1 0.29436 0.20564 -0.49980

_iza_sc_Energy_eV_TO2 = 0.730139

_iza_sc_FrameworkDensity = 14.280818

_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 0.362669 0.000000 0.000000
EDGE 1 0.362669 0.000000 1.000000
EDGE 1 0.500000 -0.137331 0.000000
EDGE 1 0.328522 0.171478 0.000180
EDGE 1 0.362669 0.000000 -1.000000
ATOM 2 4 0.328522 0.171478 0.000180
EDGE 2 0.328522 0.171478 1.000180
EDGE 2 0.362669 0.000000 0.000000
EDGE 2 0.328522 0.171478 -0.999820
EDGE 2 0.500000 0.137331 0.000000

#MMJT_TO_anneal_parms 16 17.399271745 2.775658416 0.362669052 0.000000001 0.171478293 0.000179762 0.323245401 -0.032946885 0.500003316 0.451348732 0.000141136 0.335248700 0.081762260 0.000188147 0.205636085 -0.499797491 0.730139391
# Graph Descriptor
# 100
# 2
# 0 4 
# 4
# 0 1 0
# 0 39 0
# 0 0 1
# 1 1 1

Viewer

100L_2_1216

CIF file

CGD file