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164_3_113828 Dupes Run TOTOPOL

Structure Data

Name

164_3_113828

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

21.824

UC volume (Å³)

1649.582

avg. TD₁₀

971

Lattice Parameters

19.792

4.862

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 39 64 92 123 158 201 249 302 361 420 489 563
VS T1	4.6.6.6_{3}.6_{2}.6_{2}
CS T2	1 4 11 24 41 64 93 121 155 200 258 312 351 405 483 575
VS T2	4.6_{2}.6.6_{2}.6_{2}.6_{3}
CS T3	1 4 12 25 42 63 88 124 165 205 245 295 363 431 488 543
VS T3	6.6_{2}.6.6_{2}.6.6_{3}

Topological Spheres data

D_i	D_f	D_sf
5.53	5.25	1.63

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_113828_bgbmin.cif
# energy = 0.004726
#FD = 21.82 T-atoms/1000 Angstroms^3

_cell_length_a           19.7921
_cell_length_b           19.7921
_cell_length_c           4.8625
_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 0.25820 0.05380 0.25826
O O_11_1 0.25380 0.00000 1.00000
O O_11_2 0.19937 0.00000 0.50000
O O_11_3 0.23408 0.11704 0.15806
O O_12_1 0.34612 0.09906 0.37758
Si Si2 0.41743 0.09084 0.50108
O O_22_1 0.39485 0.00000 0.50000
O O_23_1 0.49418 0.14122 0.31308
O O_23_2 0.43581 0.12453 0.81261
Si Si3 0.51190 0.17599 0.00325
O O_33_1 0.58577 0.17154 -0.11962
O O_33_2 0.53212 0.26606 0.00778

_iza_sc_Energy_eV_TO2 = 0.004726

_iza_sc_FrameworkDensity = 21.823663

_iza_sc_avgTD10 = 970.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 64 92 123 158 201 249 302 361 420 489 563 
1 4 11 24 41 64 93 121 155 200 258 312 351 405 483 575 
1 4 12 25 42 63 88 124 165 205 245 295 363 431 488 543

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6_{2}.6_{2}
4.6_{2}.6.6_{2}.6_{2}.6_{3}
6.6_{2}.6.6_{2}.6.6_{3}

#MMJT_TO_anneal_parms 29 19.792137380 4.862491232 0.258196522 0.053798844 0.258262452 0.417432272 0.090841552 0.501078483 0.511895623 0.175994509 0.003252192 0.253802762 0.199374319 0.117041551 0.158060055 0.346119385 0.099064235 0.377578170 0.394849954 0.494175541 0.141217922 0.313078346 0.435813583 0.124530078 0.812607945 0.171543689 -0.119624332 0.266057811 0.007780955 0.004726281
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 9
# 0 18 0
# 0 19 0
# 0 48 0
# 0 0 1
# 1 19 1
# 1 0 2
# 1 1 2
# 2 45 2
# 2 48 2