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166_4_537984 Dupes Run TOTOPOL

Structure Data

Name

166_4_537984

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.41

FD (T/1000 Å³)

20.479

UC volume (Å³)

7031.434

avg. TD₁₀

879

Lattice Parameters

23.008

15.337

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 25 39 64 102 147 191 234 282 337 398 467 545
VS T1	4.6.4.6.4.6
CS T2	1 4 10 21 37 55 77 112 158 201 242 293 355 419 482 556
VS T2	4.4.6.6.12.20_{8}
CS T3	1 4 10 19 32 51 77 106 140 189 245 300 355 412 480 552
VS T3	4.4.6.6.6.8_{2}
CS T4	1 4 9 18 33 54 80 111 147 190 242 296 352 414 479 549
VS T4	4.6.4.6.4.8

Topological Spheres data

D_i	D_f	D_sf
8.66	1.08	1.02

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_537984_bgbmin.cif
# energy = 0.411429
#FD = 20.48 T-atoms/1000 Angstroms^3

_cell_length_a           23.0084
_cell_length_b           23.0084
_cell_length_c           15.3370
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46034 0.40011 0.07462
O O_11_1 0.41928 0.41928 0.00000
O O_11_2 0.54177 0.45823 0.06890
O O_12_1 0.44275 0.32145 0.05384
O O_13_1 0.23190 0.28899 0.15474
Si Si2 0.36981 0.24715 0.07297
O O_22_1 0.33333 0.22194 0.16667
O O_22_2 0.36548 0.18274 0.02066
O O_23_1 0.31686 0.26359 0.05029
Si Si3 0.24404 0.23511 0.09374
O O_33_1 0.21553 0.21553 0.00000
O O_34_1 0.20017 0.15905 0.12888
Si Si4 0.11858 0.11732 0.10456
O O_44_1 0.10833 0.10833 0.00000
O O_44_2 0.07627 0.15253 0.13916
O O_44_3 0.08680 0.04340 0.14726

_iza_sc_Energy_eV_TO2 = 0.411429

_iza_sc_FrameworkDensity = 20.479482

_iza_sc_avgTD10 = 878.250

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 55 77 112 158 201 242 293 355 419 482 556 
1 4 9 18 33 54 80 111 147 190 242 296 352 414 479 549 
1 4 10 19 32 51 77 106 140 189 245 300 355 412 480 552 
1 4 9 16 25 39 64 102 147 191 234 282 337 398 467 545

loop_
_iza_sc_VertexSymbols
4.4.6.6.12.20_{8}
4.6.4.6.4.8
4.4.6.6.6.8_{2}
4.6.4.6.4.6

#MMJT_TO_anneal_parms 38 23.008364744 15.337034047 0.460343526 0.400110563 0.074621845 0.369805128 0.247152810 0.072970425 0.244038334 0.235110409 0.093743504 0.118584612 0.117317176 0.104562372 0.419283971 0.458226467 0.068903667 0.442747101 0.321449026 0.053838107 0.231897585 0.288988551 0.154741829 0.221939431 0.182737930 0.020655708 0.316860729 0.263591861 0.050286025 0.215533303 0.200168962 0.159047074 0.128879393 0.108325725 0.152531799 0.139160453 0.043401153 0.147259875 0.411428850
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 34 0
# 0 0 1
# 0 20 2
# 1 20 1
# 1 37 1
# 1 0 2
# 2 7 2
# 2 0 3
# 3 7 3
# 3 35 3
# 3 37 3