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194_5_4842031 Dupes Run TOTOPOL

Structure Data

Name

194_5_4842031

Type Code

GIU

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

17.464

UC volume (Å³)

5496.998

avg. TD₁₀

812

Lattice Parameters

12.287

42.041

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 52 74 102 136 172 208 248 298 356 414 468
VS T1	4.4.6.6.6.6
CS T2	1 4 10 20 34 53 76 102 132 167 209 255 301 349 404 469
VS T2	4.4.6.6.6.6
CS T3	1 4 10 20 34 54 78 104 134 168 209 254 300 350 405 468
VS T3	4.6.4.6.6.6
CS T4	1 4 10 20 34 53 76 102 132 166 206 251 299 351 406 465
VS T4	4.6.4.6.6.6
CS T5	1 4 10 20 34 54 78 104 134 168 208 252 298 348 402 462
VS T5	4.6.4.6.6.6

Topological Spheres data

D_i	D_f	D_sf
6.08	2.52	2.16

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_4842031_bgbmin.cif
# energy = 0.017399
#FD = 17.46 T-atoms/1000 Angstroms^3

_cell_length_a           12.2875
_cell_length_b           12.2875
_cell_length_c           42.0405
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33577 0.40884 0.12782
O O_11_1 0.44747 0.55253 0.13281
O O_11_2 0.20170 0.40340 0.12919
O O_12_1 0.35087 0.35773 0.09371
O O_13_1 0.34115 0.32085 0.15576
Si Si2 0.40959 0.33599 0.06169
O O_22_1 0.55610 0.44390 0.05850
O O_22_2 0.39867 0.19933 0.06318
O O_24_1 0.33141 0.34224 0.03132
Si Si3 0.40606 0.33158 0.19000
O O_33_1 0.53745 0.46255 0.19181
O O_33_2 0.43321 0.21661 0.19434
O O_35_1 0.31343 0.32668 0.21834
Si Si4 0.26042 0.26042 0.00000
O O_44_1 0.24529 0.12264 0.00291
Si Si5 0.33017 0.40916 0.25000
O O_55_1 0.46904 0.53096 0.25000
O O_55_2 0.22730 0.45461 0.25000

_iza_sc_Energy_eV_TO2 = 0.017399

_iza_sc_FrameworkDensity = 17.464143

_iza_sc_avgTD10 = 810.500

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 53 76 102 132 166 206 251 299 351 406 465 
1 4 10 20 34 53 76 102 132 167 209 255 301 349 404 469 
1 4 10 20 34 54 78 104 134 168 209 254 300 350 405 468 
1 4 10 20 34 52 74 102 136 172 208 248 298 356 414 468 
1 4 10 20 34 54 78 104 134 168 208 252 298 348 402 462

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.4.6.6.6.6
4.6.4.6.6.6
4.4.6.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 42 12.287476576 42.040503383 0.335768022 0.408840697 0.127823945 0.409593915 0.335992688 0.061692030 0.406059342 0.331581532 0.190001486 0.260420345 0.330174663 0.409162356 0.552530069 0.132809763 0.403395344 0.129192144 0.350866393 0.357729459 0.093712063 0.341149157 0.320851074 0.155757345 0.443904059 0.058498751 0.199334675 0.063179246 0.331414629 0.342241938 0.031317367 0.462551605 0.191808341 0.216605176 0.194339177 0.313426899 0.326680087 0.218344331 0.122644514 0.002913279 0.530960481 0.454606708 0.017399234
# Graph Descriptor
# 194
# 5
# 0 0 0 4 10 
# 13
# 0 34 0
# 0 35 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 37 1
# 1 0 3
# 2 34 2
# 2 37 2
# 2 0 4
# 3 22 3
# 4 15 4
# 4 16 4