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164_3_160995 Dupes Run TOTOPOL

Structure Data

Name

164_3_160995

Type Code

ERI

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.024

UC volume (Å³)

2246.553

avg. TD₁₀

739

Lattice Parameters

13.099

15.119

90.000

120.000

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
6.95	3.49	3.48

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_160995_bgbmin.cif
# energy = 0.006995
#FD = 16.02 T-atoms/1000 Angstroms^3

_cell_length_a           13.0988
_cell_length_b           13.0988
_cell_length_c           15.1190
_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 0.23230 0.00052 0.10313
O O_11_1 0.26518 0.00000 1.00000
O O_11_2 0.26105 0.13053 0.86796
O O_11_3 0.18543 0.09271 0.11784
O O_12_1 0.34862 0.03968 0.16246
Si Si2 0.42748 0.09787 0.24989
O O_22_1 0.53625 0.07251 0.25007
O O_22_2 0.47771 0.23886 0.24986
O O_23_1 0.34830 0.03972 0.33717
Si Si3 0.23246 0.00055 0.39705
O O_33_1 0.26612 0.00000 0.50000
O O_33_2 0.26105 0.13053 0.63167
O O_33_3 0.18535 0.09268 0.38286

_iza_sc_Energy_eV_TO2 = 0.006995

_iza_sc_FrameworkDensity = 16.024431

_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 13.098830389 15.119039506 0.232302855 0.000523048 0.103127113 0.427476184 0.097872394 0.249885742 0.232457298 0.000554775 0.397048218 0.265177374 0.130525245 0.867963383 0.092714994 0.117844266 0.348620575 0.039676292 0.162456679 0.072505667 0.250071986 0.238855468 0.249859016 0.348296237 0.039715107 0.337167736 0.266122964 0.130525946 0.631669307 0.092677376 0.382863336 0.006995121
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 10
# 0 18 0
# 0 36 0
# 0 48 0
# 0 0 1
# 1 45 1
# 1 48 1
# 1 0 2
# 2 19 2
# 2 36 2
# 2 48 2