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100L_2_1214

Structure Data

Name

100L_2_1214

Type Code

n/a

Spacegroup

100

P 4 b m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

20.312

UC volume (Å³)

590.778

avg. TD₁₀

109

Lattice Parameters

14.551

2.790

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_1214_1D_bgbmin.cif
# energy = 0.101620
#FD = 20.31 T-atoms/1000 Angstroms^3

_cell_length_a           14.5508
_cell_length_b           14.5508
_cell_length_c           2.7903
_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 0.06753 0.28352 0.00000
O O_11_1 0.05707 0.22462 0.50000
O O_11_2 0.16791 0.33209 0.00003
O O_12_1 0.36344 0.00972 0.99997
Si Si2 0.38028 0.11972 0.99987
O O_22_1 0.33801 0.16199 0.49989

_iza_sc_Energy_eV_TO2 = 0.101620

_iza_sc_FrameworkDensity = 20.312189

_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 0.067534 0.283524 0.000000
EDGE 1 0.067534 0.283524 1.000000
EDGE 1 0.216476 0.432466 0.000000
EDGE 1 -0.119724 0.380276 -0.000126
EDGE 1 0.067534 0.283524 -1.000000
ATOM 2 4 0.380276 0.119724 0.999874
EDGE 2 0.380276 0.119724 1.999874
EDGE 2 0.283524 -0.067534 1.000000
EDGE 2 0.380276 0.119724 -0.000126
EDGE 2 0.567534 0.216476 1.000000

#MMJT_TO_anneal_parms 16 14.550759871 2.790314597 0.067533946 0.283524200 0.119723589 0.999874432 0.057073842 0.224616762 0.499998894 0.332092575 0.000027970 0.363444087 0.009718729 0.999968171 0.161985199 0.499888109 0.101620143
# Graph Descriptor
# 100
# 2
# 0 4 
# 4
# 0 1 0
# 0 36 0
# 0 14 1
# 1 1 1

Viewer

100L_2_1214

CIF file

CGD file