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164_3_177584 Dupes Run TOTOPOL

Structure Data

Name

164_3_177584

Type Code

CAN

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.91

FD (T/1000 Å³)

23.602

UC volume (Å³)

1525.290

avg. TD₁₀

818

Lattice Parameters

11.162

14.135

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470
VS T1	4.6.4.6.6.6

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 1.014

data_164_3_177584_bgbmin.cif
# energy = 0.907807
#FD = 23.60 T-atoms/1000 Angstroms^3

_cell_length_a           11.1625
_cell_length_b           11.1625
_cell_length_c           14.1351
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.42615 0.10153 0.00000
O O_11_1 0.26455 0.00000 1.00000
O O_11_2 0.54639 0.09278 0.05373
O O_11_3 0.46674 0.23337 0.04687
O O_12_1 0.42585 0.10155 -0.11836
Si Si2 0.35147 0.00000 0.78855
O O_22_1 0.34495 0.17248 0.20234
O O_22_2 0.47974 -0.04053 0.76912
O O_23_1 0.34082 0.06002 0.68901
Si Si3 0.40652 0.08152 0.58396
O O_33_1 0.29367 0.00000 0.50000
O O_33_2 0.51235 0.02470 0.58843
O O_33_3 0.48956 0.24478 0.55992

_iza_sc_Energy_eV_TO2 = 0.907807

_iza_sc_FrameworkDensity = 23.602116

_iza_sc_avgTD10 = 817.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.6.4.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 31 11.162475091 14.135133762 0.426149295 0.101526007 0.000000144 0.351467849 0.000000033 0.788548068 0.406519926 0.081521601 0.583958562 0.264545199 0.092784449 0.053731445 0.233369160 0.046872390 0.425848475 0.101554695 -0.118355134 0.172475907 0.202336521 -0.040526860 0.769122288 0.340819896 0.060022606 0.689010890 0.293666537 0.024702665 0.588426139 0.244781434 0.559917674 0.907807492
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 10
# 0 18 0
# 0 45 0
# 0 48 0
# 0 2 1
# 1 36 1
# 1 45 1
# 1 0 2
# 2 19 2
# 2 45 2
# 2 48 2