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164_3_178681 Dupes Run TOTOPOL

Structure Data

Name

164_3_178681

Type Code

CAN

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.53

FD (T/1000 Å³)

20.008

UC volume (Å³)

1799.237

avg. TD₁₀

818

Lattice Parameters

12.536

13.221

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_178681_bgbmin.cif
# energy = 0.533278
#FD = 20.01 T-atoms/1000 Angstroms^3

_cell_length_a           12.5356
_cell_length_b           12.5356
_cell_length_c           13.2211
_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 0.42752 0.09895 0.00000
O O_11_1 0.28474 0.00000 1.00000
O O_11_2 0.55119 0.10237 0.03784
O O_11_3 0.46314 0.23157 -0.01784
O O_12_1 0.35365 -0.05180 1.12128
Si Si2 0.41223 0.07206 0.20110
O O_22_1 0.55761 0.11522 0.22817
O O_22_2 0.39687 0.19844 0.17456
O O_23_1 0.32538 -0.01113 0.69496
Si Si3 0.41417 0.07750 0.60468
O O_33_1 0.36624 0.00000 0.50000
O O_33_2 0.55604 0.11207 0.62566
O O_33_3 0.40508 0.20254 0.59755

_iza_sc_Energy_eV_TO2 = 0.533278

_iza_sc_FrameworkDensity = 20.008484

_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 12.535585723 13.221125267 0.427519567 0.098953594 0.000000283 0.412230115 0.072063294 0.201099051 0.414171535 0.077504154 0.604676323 0.284740104 0.102370078 0.037843581 0.231570728 -0.017840140 0.353646670 -0.051795930 1.121277909 0.115222731 0.228171854 0.198436983 0.174556946 0.325379607 -0.011126784 0.694963031 0.366242425 0.112072792 0.625658396 0.202542140 0.597545399 0.533277865
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 10
# 0 18 0
# 0 45 0
# 0 48 0
# 0 18 1
# 1 45 1
# 1 48 1
# 1 19 2
# 2 19 2
# 2 45 2
# 2 48 2