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189_5_15504738 Dupes Run TOTOPOL

Structure Data

Name

189_5_15504738

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

20.988

UC volume (Å³)

1905.827

avg. TD₁₀

673

Lattice Parameters

14.411

10.597

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 30 55 80 100 123 166 218 253 300 364 413 478
VS T1	4.10.4.10.4.10
CS T2	1 4 7 12 17 27 45 69 106 141 174 220 267 319 380 433
VS T2	3.4.4.12.4.12
CS T3	1 4 7 9 12 20 37 59 88 131 180 221 256 299 359 435
VS T3	3.4.4.6.4.12
CS T4	1 4 8 16 29 49 73 94 120 159 204 249 289 344 415 469
VS T4	3.4.4.10_{2}.12.16
CS T5	1 4 9 15 27 41 61 97 130 157 190 236 299 361 404 467
VS T5	3.4.10_{2}.12.10_{2}.12

Topological Spheres data

D_i	D_f	D_sf
5.62	1.07	1.07

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_5_15504738_bgbmin.cif
# energy = 0.202152
#FD = 20.99 T-atoms/1000 Angstroms^3

_cell_length_a           14.4109
_cell_length_b           14.4109
_cell_length_c           10.5967
_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 0.23077 0.11176 0.14477
O O_11_1 0.26176 0.10364 0.00000
O O_11_2 0.12417 0.12417 0.14559
O O_11_3 0.20443 0.00000 0.21734
O O_14_1 0.33238 0.22669 0.20340
Si Si2 0.52864 0.11017 0.36344
O O_22_1 0.48511 0.13055 0.50000
O O_22_2 0.53380 0.00000 0.37857
O O_23_1 0.64325 0.21334 0.32453
O O_25_1 0.45631 0.09771 0.23543
Si Si3 0.66667 0.33333 0.35538
O O_33_1 0.66667 0.33333 0.50000
Si Si4 0.33148 0.33148 0.14443
O O_44_1 0.30265 0.30265 0.00000
O O_45_1 0.55521 0.00000 0.13784
Si Si5 0.44165 0.00000 0.14456
O O_55_1 0.39762 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.202152

_iza_sc_FrameworkDensity = 20.988266

_iza_sc_avgTD10 = 671.850

loop_
_iza_sc_CoordinationSequence
1 4 7 9 12 20 37 59 88 131 180 221 256 299 359 435 
1 4 8 16 29 49 73 94 120 159 204 249 289 344 415 469 
1 4 9 15 30 55 80 100 123 166 218 253 300 364 413 478 
1 4 7 12 17 27 45 69 106 141 174 220 267 319 380 433 
1 4 9 15 27 41 61 97 130 157 190 236 299 361 404 467

loop_
_iza_sc_VertexSymbols
3.4.4.6.4.12
3.4.4.10_{2}.12.16
4.10.4.10.4.10
3.4.4.12.4.12
3.4.10_{2}.12.10_{2}.12

#MMJT_TO_anneal_parms 36 14.410910715 10.596683160 0.230767531 0.111763553 0.144766564 0.528641054 0.110169018 0.363443071 0.355379151 0.331482034 0.144426823 0.441647331 0.144562332 0.261759032 0.103636676 0.124165162 0.145585628 0.204430195 0.217337610 0.332378768 0.226686736 0.203404397 0.485106913 0.130548383 0.533797350 0.378569111 0.643247915 0.213341005 0.324530666 0.456311626 0.097705405 0.235434749 0.302645110 0.555213730 0.137843499 0.397616743 0.202151633
# Graph Descriptor
# 189
# 5
# 0 0 2 13 14 
# 12
# 0 5 0
# 0 25 0
# 0 26 0
# 0 0 3
# 1 6 1
# 1 26 1
# 1 0 2
# 1 0 4
# 2 6 2
# 3 5 3
# 3 4 4
# 4 5 4