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70-2_2_544725 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_544725

Type Code

NAT

Spacegroup

F d d d

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.127

UC volume (Å³)

2480.366

avg. TD₁₀

835

Lattice Parameters

19.641

6.430

90.000

Topological Data

CS and VS

CS T1	1 4 8 18 36 56 66 116 140 154 232 264 294 392 432 478
VS T1	4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}
CS T2	1 4 9 19 35 52 78 106 139 179 213 266 318 366 439 501
VS T2	4.8_{2}.4.8_{2}.4_{2}.8_{4}

Topological Spheres data

D_i	D_f	D_sf
4.46	4.32	2.91

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_70-2_2_544725_bgbmin.cif
# energy = 0.013628
#FD = 16.13 T-atoms/1000 Angstroms^3

_cell_length_a           19.6408
_cell_length_b           19.6411
_cell_length_c           6.4297
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d d d'
_symmetry_Int_Tables_number 70
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05815 0.05815 0.00519
O O_11_1 0.12500 0.02957 0.12500
O O_11_2 0.02957 0.12500 0.12500
O O_11_3 0.00000 0.00000 1.00000
O O_12_1 0.07705 0.07705 -0.23188
Si Si2 0.12500 0.12500 0.62500

_iza_sc_Energy_eV_TO2 = 0.013628

_iza_sc_FrameworkDensity = 16.126696

_iza_sc_avgTD10 = 834.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 78 106 139 179 213 266 318 366 439 501 
1 4 8 18 36 56 66 116 140 154 232 264 294 392 432 478

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4_{2}.8_{4}
4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 11 19.640828510 19.641095741 6.429675853 0.058152256 0.058153254 0.005188579 0.029569314 0.029567679 0.077051183 0.077050976 -0.231875844 0.013628318
# Graph Descriptor
# 70-2
# 2
# 0 12 
# 4
# 0 8 0
# 0 12 0
# 0 14 0
# 0 2 1