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17L_1_80

Structure Data

Name

17L_1_80

Type Code

n/a

Spacegroup

P 2 2 21

Energy (eV/TO₂)

0.70

FD (T/1000 Å³)

16.928

UC volume (Å³)

236.291

avg. TD₁₀

369

Lattice Parameters

12.950

3.944

4.627

90.000

Topological Data

CS and VS

CS T1	1 4 10 17 24 32 40 48 56 64 72 80 88 96 104 112
VS T1	4.6.4.6_{3}.6_{2}.6_{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_17L_1_80_2D_bgbmin.cif
# energy = 0.699538
#FD = 16.93 T-atoms/1000 Angstroms^3

_cell_length_a           12.9500
_cell_length_b           3.9438
_cell_length_c           4.6266
_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 0.11382 0.25526 0.22107
O O_11_1 0.00000 0.41594 0.25000
O O_11_2 0.07461 0.00000 1.00000
O O_11_3 0.15574 0.00000 0.50000
O O_11_4 0.18693 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.699538

_iza_sc_FrameworkDensity = 16.928281

_iza_sc_avgTD10 = 368.000

loop_
_iza_sc_CoordinationSequence
1 4 10 17 24 32 40 48 56 64 72 80 88 96 104 112

loop_
_iza_sc_VertexSymbols
4.6.4.6_{3}.6_{2}.6_{4}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.113816 0.255261 0.221067
EDGE 1 -0.113816 0.255261 0.278933
EDGE 1 0.113816 -0.255261 -0.221067
EDGE 1 0.113816 -0.255261 0.778933
EDGE 1 0.113816 0.744739 -0.221067

#MMJT_TO_anneal_parms 10 12.950035429 3.943805933 4.626585865 0.113815910 0.255261171 0.221067086 0.415941969 0.074612875 0.155741672 0.186933121 0.699538118
# Graph Descriptor
# 17
# 1
# 0 
# 4
# 0 11 0
# 0 15 0
# 0 16 0
# 0 18 0

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17L_1_80

CIF file

CGD file