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142_2_285588 Dupes Run TOTOPOL

Structure Data

Name

142_2_285588

Type Code

ANA

Spacegroup

142

I 41/a c d:1

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

19.795

UC volume (Å³)

2424.902

avg. TD₁₀

934

Lattice Parameters

13.294

13.721

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 39 60 87 118 154 196 242 292 345 406 471 540
VS T1	4.4.6.6.8_{4}.8_{4}

Topological Spheres data

D_i	D_f	D_sf
3.84	2.31	2.31

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_142_2_285588_bgbmin.cif
# energy = 0.154991
#FD = 19.79 T-atoms/1000 Angstroms^3

_cell_length_a           13.2941
_cell_length_b           13.2941
_cell_length_c           13.7207
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a c d:1'
_symmetry_Int_Tables_number 142

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11110 0.10971 0.04042
O O_11_1 0.14032 0.00000 0.00427
O O_12_1 0.20185 0.16948 0.00000
O O_12_2 0.37896 0.12507 0.09303
Si Si2 0.32330 0.17670 0.00000

_iza_sc_Energy_eV_TO2 = 0.154991

_iza_sc_FrameworkDensity = 19.794722

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 60 87 118 154 196 242 292 345 406 471 540 
1 4 10 22 39 60 87 118 154 196 242 292 345 406 471 540

loop_
_iza_sc_VertexSymbols
4.4.6.6.8_{4}.8_{4}
4.4.6.6.8_{4}.8_{4}

#MMJT_TO_anneal_parms 15 13.294069507 13.720689795 0.111098928 0.109710310 0.040418314 0.176702463 0.140316612 0.000000213 0.004268211 0.201849453 0.169478628 0.000000685 0.378956746 0.125069508 0.093028223 0.154991408
# Graph Descriptor
# 142
# 2
# 0 6 
# 3
# 0 19 0
# 0 0 1
# 0 5 1