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17L_2_72342

Structure Data

Name

17L_2_72342

Type Code

n/a

Spacegroup

P 2 2 21

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

1.103

UC volume (Å³)

5437.840

avg. TD₁₀

110

Lattice Parameters

50.502

39.037

2.758

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 12 12 12 12 12 12 12 12 12 12 12 12
VS T1	4.4.4.4.7_{5}.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_17L_2_72342_1D_bgbmin.cif
# energy = 0.193306
#FD = 1.10 T-atoms/1000 Angstroms^3

_cell_length_a           50.5016
_cell_length_b           39.0373
_cell_length_c           2.7583
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 21'
_symmetry_Int_Tables_number 17

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.44249 0.03858 0.91671
O O_11_1 0.43289 0.05753 1.41673
O O_11_2 0.43119 0.00000 1.00000
O O_12_1 0.47434 0.03656 0.83275
Si Si2 0.50000 0.06091 0.75000
O O_22_1 0.50000 0.08355 0.25000

_iza_sc_Energy_eV_TO2 = 0.193306

_iza_sc_FrameworkDensity = 1.103361

_iza_sc_avgTD10 = 109.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 12 12 12 12 12 12 12 12 12 12 12 12 
1 4 8 12 12 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
4.4.4.4.7_{5}.0
4.4.4.4.7_{5}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.442487 0.038584 0.916711
EDGE 1 0.442487 0.038584 1.916711
EDGE 1 0.442487 -0.038584 1.083289
EDGE 1 0.500000 0.060907 0.750000
EDGE 1 0.442487 0.038584 -0.083289
ATOM 2 4 0.500000 0.060907 0.750000
EDGE 2 0.500000 0.060907 1.750000
EDGE 2 0.442487 0.038584 0.916711
EDGE 2 0.500000 0.060907 -0.250000
EDGE 2 0.557513 0.038584 0.583289

#MMJT_TO_anneal_parms 15 50.501617804 39.037284003 2.758346908 0.442486757 0.038583977 0.916711464 0.060906899 0.432891069 0.057531348 1.416729715 0.431188259 0.474337719 0.036564334 0.832748045 0.083546196 0.193306362
# Graph Descriptor
# 17
# 2
# 0 4 
# 4
# 0 1 0
# 0 17 0
# 0 0 1
# 1 1 1

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17L_2_72342

CIF file

CGD file