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152_2_115814 Dupes Run TOTOPOL

Structure Data

Name

152_2_115814

Type Code

n/a

Spacegroup

152

P 31 2 1

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

27.023

UC volume (Å³)

444.069

avg. TD₁₀

799

Lattice Parameters

9.626

5.534

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 46 68 97 138 175 210 262 322 370 422 499
VS T1	4.6_{2}.4.6_{3}.6.18_{1306}

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 1.009

data_152_2_115814_bgbmin.cif
# energy = 0.449912
#FD = 27.02 T-atoms/1000 Angstroms^3

_cell_length_a           9.6257
_cell_length_b           9.6257
_cell_length_c           5.5342
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 2 1'
_symmetry_Int_Tables_number 152

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.42127 0.13234 0.55581
O O_12_1 0.32394 0.16494 0.31978
O O_12_2 0.38480 0.20706 0.80565
O O_12_3 0.60778 0.21557 0.48497
O O_12_4 0.44472 0.05101 0.08037
Si Si2 0.44471 0.21759 0.08594

_iza_sc_Energy_eV_TO2 = 0.449912

_iza_sc_FrameworkDensity = 27.022779

_iza_sc_avgTD10 = 798.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 46 68 97 138 175 210 262 322 370 422 499 
1 4 10 19 30 46 68 97 138 175 210 262 322 370 422 499

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{3}.6.18_{1306}
4.6_{2}.4.6_{3}.6.18_{1306}

#MMJT_TO_anneal_parms 20 9.625734340 5.534174656 0.421266061 0.132341694 0.555806586 0.444714502 0.217586892 0.085936286 0.323939466 0.164937730 0.319778638 0.384803235 0.207060201 0.805648691 0.607783277 0.215567118 0.484973533 0.444720924 0.051014736 0.080368900 0.449911552
# Graph Descriptor
# 152
# 2
# 0 0 
# 4
# 0 0 1
# 0 1 1
# 0 5 1
# 0 14 1