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189_5_15018548 Dupes Run TOTOPOL

Structure Data

Name

189_5_15018548

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.90

FD (T/1000 Å³)

28.214

UC volume (Å³)

1701.274

avg. TD₁₀

1165

Lattice Parameters

11.564

14.691

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 39 69 107 147 199 263 329 395 480 595 699 786
VS T1	4.6.6_{2}.8.8_{2}.10
CS T2	1 4 7 10 16 36 80 140 200 271 345 398 447 536 653 756
VS T2	3.4.4.12.4.12
CS T3	1 4 8 17 35 63 99 147 208 275 336 405 481 557 662 802
VS T3	3.8.4.6.4.12
CS T4	1 4 7 12 26 50 86 139 208 275 335 405 469 537 637 782
VS T4	3.4.4.12.4.12
CS T5	1 4 10 22 40 65 103 151 195 241 312 410 508 591 684 791
VS T5	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_189_5_15018548_bgbmin.cif
# energy = 0.899619
#FD = 28.21 T-atoms/1000 Angstroms^3

_cell_length_a           11.5638
_cell_length_b           11.5638
_cell_length_c           14.6907
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.57292 0.42708 0.09880
O O_11_1 0.55513 0.35481 0.00000
O O_11_2 0.46814 0.46814 0.08782
O O_12_1 0.53561 0.35136 0.19143
O O_12_2 0.42830 0.14625 0.11730
Si Si2 0.39313 0.23298 0.19218
O O_22_1 0.27603 0.27603 0.16700
O O_23_1 0.37015 0.17843 0.29534
Si Si3 0.41528 0.15217 0.39671
O O_33_1 0.43976 0.22975 0.50000
O O_33_2 0.31869 0.00000 0.41586
O O_35_1 0.53395 0.14496 0.36238
Si Si4 0.16326 0.16326 0.39283
O O_44_1 0.12204 0.00000 0.35937
O O_44_2 0.14494 0.14494 0.50000
O O_45_1 0.33383 0.33383 0.39007
Si Si5 0.50000 0.00000 0.39721
O O_55_1 0.50123 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.899619

_iza_sc_FrameworkDensity = 28.214194

_iza_sc_avgTD10 = 1163.625

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 65 103 151 195 241 312 410 508 591 684 791 
1 4 11 22 39 69 107 147 199 263 329 395 480 595 699 786 
1 4 8 17 35 63 99 147 208 275 336 405 481 557 662 802 
1 4 7 10 16 36 80 140 200 271 345 398 447 536 653 756 
1 4 7 12 26 50 86 139 208 275 335 405 469 537 637 782

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.6.6_{2}.8.8_{2}.10
3.8.4.6.4.12
3.4.4.12.4.12
3.4.4.12.4.12

#MMJT_TO_anneal_parms 43 11.563776828 14.690736060 0.572917668 0.427080820 0.098804154 0.393127384 0.232982863 0.192177176 0.415282928 0.152174919 0.396710778 0.163257389 0.392828982 0.499999841 0.397213456 0.555128051 0.354805058 0.468140777 0.087815462 0.535605607 0.351362629 0.191429229 0.428296505 0.146247648 0.117304151 0.276028897 0.167002491 0.370154277 0.178431182 0.295336661 0.439759128 0.229747967 0.318691952 0.415862389 0.533953550 0.144957893 0.362378922 0.122043277 0.359374625 0.144944912 0.333829550 0.390070787 0.501234410 0.899619490
# Graph Descriptor
# 189
# 5
# 0 0 0 13 14 
# 13
# 0 5 0
# 0 25 0
# 0 0 1
# 0 4 1
# 1 25 1
# 1 0 2
# 2 6 2
# 2 26 2
# 2 0 4
# 3 1 3
# 3 6 3
# 3 4 4
# 4 6 4