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205_2_277244 Dupes Run TOTOPOL

Structure Data

Name

205_2_277244

Type Code

ANA

Spacegroup

205

P a -3

Energy (eV/TO₂)

0.16

FD (T/1000 Å³)

21.258

UC volume (Å³)

2257.990

avg. TD₁₀

934

Lattice Parameters

13.119

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
4.22	2.39	2.39

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_205_2_277244_bgbmin.cif
# energy = 0.163067
#FD = 21.26 T-atoms/1000 Angstroms^3

_cell_length_a           13.1192
_cell_length_b           13.1192
_cell_length_c           13.1192
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P a -3'
_symmetry_Int_Tables_number 205

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.40776 0.14619 0.14618
O O_11_1 0.13812 0.37245 0.02918
O O_12_1 0.33994 0.21619 0.07269
O O_12_2 0.26859 0.38362 0.16354
Si Si2 0.35465 0.33539 0.08359
O O_22_1 0.47017 0.35013 0.12024

_iza_sc_Energy_eV_TO2 = 0.163067

_iza_sc_FrameworkDensity = 21.257890

_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 19 13.119190093 0.407755440 0.146185627 0.146184169 0.354648873 0.335394034 0.083588848 0.138119601 0.372448185 0.029181559 0.339937533 0.216194595 0.072689795 0.268594380 0.383618237 0.163538680 0.470174473 0.350128951 0.120238219 0.163066868
# Graph Descriptor
# 205
# 2
# 0 0 
# 4
# 0 40 0
# 0 0 1
# 0 16 1
# 1 41 1