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164_3_179634 Dupes Run TOTOPOL

Structure Data

Name

164_3_179634

Type Code

CAN

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

17.430

UC volume (Å³)

2065.391

avg. TD₁₀

818

Lattice Parameters

12.396

15.522

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
6.30	5.43	2.19

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_179634_bgbmin.cif
# energy = 0.015226
#FD = 17.43 T-atoms/1000 Angstroms^3

_cell_length_a           12.3956
_cell_length_b           12.3956
_cell_length_c           15.5216
_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 0.41968 0.08169 0.08727
O O_11_1 0.38322 0.00000 1.00000
O O_11_2 0.56259 0.12519 0.11301
O O_11_3 0.40554 0.20277 0.07095
O O_12_1 0.32705 -0.00141 0.16438
Si Si2 0.40726 0.07496 0.75081
O O_22_1 0.53933 0.07866 0.75096
O O_22_2 0.43207 0.21604 0.75175
O O_23_1 0.32608 -0.00364 0.33500
Si Si3 0.41828 0.08038 0.41205
O O_33_1 0.38035 0.00000 0.50000
O O_33_2 0.56114 0.12229 0.38736
O O_33_3 0.40522 0.20261 0.42631

_iza_sc_Energy_eV_TO2 = 0.015226

_iza_sc_FrameworkDensity = 17.430125

_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 12.395604764 15.521580273 0.419679621 0.081694279 0.087270325 0.407256277 0.074958971 0.750805442 0.418282894 0.080384863 0.412046038 0.383216438 0.125186470 0.113012699 0.202771414 0.070947527 0.327047548 -0.001406937 0.164382816 0.078662661 0.750961112 0.216037137 0.751752572 0.326075967 -0.003644424 0.335002868 0.380346915 0.122287123 0.387359939 0.202612489 0.426312545 0.015226444
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 10
# 0 18 0
# 0 45 0
# 0 48 0
# 0 19 1
# 1 45 1
# 1 48 1
# 1 19 2
# 2 19 2
# 2 45 2
# 2 48 2