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100L_2_1220

Structure Data

Name

100L_2_1220

Type Code

n/a

Spacegroup

100

P 4 b m

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

17.740

UC volume (Å³)

676.428

avg. TD₁₀

109

Lattice Parameters

15.579

2.787

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_1220_1D_bgbmin.cif
# energy = 0.762762
#FD = 17.74 T-atoms/1000 Angstroms^3

_cell_length_a           15.5791
_cell_length_b           15.5791
_cell_length_c           2.7870
_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 0.34665 0.00000 0.00000
O O_11_1 0.30341 -0.03739 0.50013
O O_11_2 0.05409 0.44591 0.00011
O O_12_1 0.31190 0.09393 0.99856
Si Si2 0.30506 0.19494 0.99796
O O_22_1 0.26699 0.23301 0.49791

_iza_sc_Energy_eV_TO2 = 0.762762

_iza_sc_FrameworkDensity = 17.740407

_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 0.346648 0.000000 0.000000
EDGE 1 0.346648 0.000000 1.000000
EDGE 1 0.500000 -0.153352 0.000000
EDGE 1 0.305055 0.194945 -0.002042
EDGE 1 0.346648 0.000000 -1.000000
ATOM 2 4 0.305055 0.194945 0.997958
EDGE 2 0.305055 0.194945 1.997958
EDGE 2 0.346648 0.000000 1.000000
EDGE 2 0.305055 0.194945 -0.002042
EDGE 2 0.500000 0.153352 1.000000

#MMJT_TO_anneal_parms 16 15.579060483 2.786988223 0.346647841 0.000000008 0.194944982 0.997958249 0.303408292 -0.037385351 0.500126730 0.445912948 0.000105814 0.311902167 0.093926902 0.998563893 0.233007081 0.497905701 0.762761942
# Graph Descriptor
# 100
# 2
# 0 4 
# 4
# 0 1 0
# 0 39 0
# 0 2 1
# 1 1 1

Viewer

100L_2_1220

CIF file

CGD file