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153_2_101992 Dupes Run TOTOPOL

Structure Data

Name

153_2_101992

Type Code

n/a

Spacegroup

153

P 32 1 2

Energy (eV/TO₂)

0.91

FD (T/1000 Å³)

31.741

UC volume (Å³)

378.064

avg. TD₁₀

1416

Lattice Parameters

5.661

13.621

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 24 54 89 130 182 239 305 377 462 551 649 753 870
VS T1	4.8.4.8.8_{2}.9_{9}

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_153_2_101992_bgbmin.cif
# energy = 0.908674
#FD = 31.74 T-atoms/1000 Angstroms^3

_cell_length_a           5.6613
_cell_length_b           5.6613
_cell_length_c           13.6208
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 32 1 2'
_symmetry_Int_Tables_number 153

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22118 0.01130 0.09283
O O_11_1 0.20684 0.79316 0.16667
O O_12_1 0.54972 0.14660 0.08160
O O_12_2 0.18817 0.24570 0.16667
O O_12_3 0.99998 0.21563 0.00001
Si Si2 0.73276 0.00129 0.07050
O O_22_1 0.52915 0.76457 0.00000

_iza_sc_Energy_eV_TO2 = 0.908674

_iza_sc_FrameworkDensity = 31.740640

_iza_sc_avgTD10 = 1415.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 54 89 130 182 239 305 377 462 551 649 753 870 
1 4 10 24 54 89 130 182 239 305 377 462 551 649 753 870

loop_
_iza_sc_VertexSymbols
4.8.4.8.8_{2}.9_{9}
4.8.4.8.8_{2}.9_{9}

#MMJT_TO_anneal_parms 19 5.661303500 13.620782398 0.221176410 0.011298425 0.092832636 0.732760413 0.001286992 0.070496246 0.793157321 0.549719168 0.146601677 0.081598207 0.188171736 0.245701099 0.166666452 0.999975142 0.215631105 0.000005737 0.764574252 0.908674492
# Graph Descriptor
# 153
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 10 1
# 0 27 1
# 1 21 1