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164_3_163174 Dupes Run TOTOPOL

Structure Data

Name

164_3_163174

Type Code

ERI

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

15.929

UC volume (Å³)

2260.035

avg. TD₁₀

739

Lattice Parameters

13.190

15.000

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 32 46 64 90 126 164 196 222 258 316 384 444
VS T1	4.8.4.8.6.6
CS T2	1 4 9 17 30 50 75 98 118 144 185 238 288 326 360 408
VS T2	4.4.4.6.6.8

Topological Spheres data

D_i	D_f	D_sf
7.22	3.61	3.56

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_163174_bgbmin.cif
# energy = 0.009443
#FD = 15.93 T-atoms/1000 Angstroms^3

_cell_length_a           13.1901
_cell_length_b           13.1901
_cell_length_c           14.9999
_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 0.23443 0.00001 0.10525
O O_11_1 0.26095 0.00000 1.00000
O O_11_2 0.20180 0.10090 0.87356
O O_11_3 0.25267 0.12633 0.13389
O O_12_1 0.32432 -0.02531 0.16126
Si Si2 0.42311 0.09116 0.75007
O O_22_1 0.54554 0.09108 0.75033
O O_22_2 0.44966 0.22483 0.74904
O O_23_1 0.34898 0.02310 0.66218
Si Si3 0.23520 0.00001 0.39493
O O_33_1 0.26293 0.00000 0.50000
O O_33_2 0.20433 0.10216 0.62585
O O_33_3 0.25115 0.12558 0.36694

_iza_sc_Energy_eV_TO2 = 0.009443

_iza_sc_FrameworkDensity = 15.928856

_iza_sc_avgTD10 = 738.333

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 50 75 98 118 144 185 238 288 326 360 408 
1 4 10 20 32 46 64 90 126 164 196 222 258 316 384 444 
1 4 9 17 30 50 75 98 118 144 185 238 288 326 360 408

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.8.4.8.6.6
4.4.4.6.6.8

#MMJT_TO_anneal_parms 31 13.190137058 14.999910511 0.234428383 0.000007709 0.105247835 0.423109596 0.091155042 0.750069462 0.235201876 0.000007032 0.394931196 0.260949650 0.100900615 0.873562273 0.126334612 0.133891734 0.324322804 -0.025312666 0.161261946 0.091084237 0.750325838 0.224830608 0.749042288 0.348975500 0.023099207 0.662177398 0.262929670 0.102164290 0.625851563 0.125576595 0.366943949 0.009443245
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 10
# 0 18 0
# 0 36 0
# 0 48 0
# 0 19 1
# 1 45 1
# 1 48 1
# 1 19 2
# 2 19 2
# 2 36 2
# 2 48 2