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194_6_101169989 Dupes Run TOTOPOL

Structure Data

Name

194_6_101169989

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.99

FD (T/1000 Å³)

24.260

UC volume (Å³)

5935.700

avg. TD₁₀

902

Lattice Parameters

23.904

11.995

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 36 54 79 115 155 199 246 298 356 423 490 562
VS T1	4.8_{2}.5.6.5.8_{4}
CS T2	1 4 10 21 38 54 76 110 151 193 242 306 369 432 496 561
VS T2	4.6.4.6.5.8_{4}
CS T3	1 4 11 21 34 53 79 114 151 190 234 288 352 421 493 559
VS T3	4.8.5.6.5.6
CS T4	1 4 10 21 38 60 84 109 143 194 256 319 382 449 520 590
VS T4	4.6.4.8_{5}.6.6
CS T5	1 4 10 20 35 57 85 117 153 192 237 289 342 402 482 567
VS T5	4.5_{2}.4.6.12.0
CS T6	1 4 10 18 31 51 79 115 148 182 223 276 341 407 476 556
VS T6	4.5.4.5.5.8

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 1.017

data_194_6_101169989_bgbmin.cif
# energy = 0.993958
#FD = 24.26 T-atoms/1000 Angstroms^3

_cell_length_a           23.9035
_cell_length_b           23.9035
_cell_length_c           11.9955
_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 0.40862 0.47854 0.03000
O O_11_1 0.45030 0.45030 0.00000
O O_11_2 0.45533 0.54467 0.10141
O O_12_1 0.35717 0.41181 0.09803
O O_13_1 0.49515 0.39388 0.09503
Si Si2 0.33299 0.33197 0.12315
O O_22_1 0.34331 0.33517 0.25000
O O_24_1 0.37760 0.29764 0.09061
O O_25_1 0.28555 0.25389 -0.11095
Si Si3 0.52448 0.34807 0.11390
O O_33_1 0.50848 0.32113 0.25000
O O_33_2 0.60361 0.39639 0.09440
O O_34_1 0.48377 0.30094 0.00061
Si Si4 0.26175 0.40250 0.00000
O O_44_1 0.19722 0.39443 -0.06242
O O_45_1 0.33982 0.22305 -0.07449
Si Si5 0.27428 0.21053 0.00000
O O_55_1 0.27190 0.27190 0.00000
O O_56_1 0.15670 0.20510 0.06201
Si Si6 0.12700 0.13157 0.12451
O O_66_1 0.15088 0.14997 0.25000
O O_66_2 0.04920 0.09839 0.12488
O O_66_3 0.14394 0.07197 0.09255

_iza_sc_Energy_eV_TO2 = 0.993958

_iza_sc_FrameworkDensity = 24.259912

_iza_sc_avgTD10 = 901.167

loop_
_iza_sc_CoordinationSequence
1 4 10 18 31 51 79 115 148 182 223 276 341 407 476 556 
1 4 11 21 34 53 79 114 151 190 234 288 352 421 493 559 
1 4 10 20 35 57 85 117 153 192 237 289 342 402 482 567 
1 4 11 22 36 54 79 115 155 199 246 298 356 423 490 562 
1 4 10 21 38 54 76 110 151 193 242 306 369 432 496 561 
1 4 10 21 38 60 84 109 143 194 256 319 382 449 520 590

loop_
_iza_sc_VertexSymbols
4.5.4.5.5.8
4.8.5.6.5.6
4.5_{2}.4.6.12.0
4.8_{2}.5.6.5.8_{4}
4.6.4.6.5.8_{4}
4.6.4.8_{5}.6.6

#MMJT_TO_anneal_parms 59 23.903533895 11.995501541 0.408620617 0.478536347 0.029996968 0.332986724 0.331973288 0.123153990 0.524482650 0.348072555 0.113898704 0.261748849 0.402499990 0.000000712 0.274277882 0.210531276 0.000000462 0.126998026 0.131571962 0.124513280 0.450304939 0.544667839 0.101411176 0.357166844 0.411805002 0.098030971 0.495148936 0.393875413 0.095030939 0.343308942 0.335171819 0.377603821 0.297639739 0.090612137 0.285549588 0.253885318 -0.110949835 0.508477123 0.321134734 0.396389545 0.094404255 0.483766904 0.300940888 0.000606920 0.394432495 -0.062420595 0.339821255 0.223053255 -0.074485079 0.271904005 0.156702100 0.205102670 0.062005840 0.150883998 0.149965725 0.098393712 0.124883978 0.071968216 0.092550582 0.993957954
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 7 3
# 1 7 4
# 2 26 2
# 2 34 2
# 2 7 3
# 3 35 3
# 3 7 4
# 4 7 4
# 4 7 5
# 5 26 5
# 5 35 5
# 5 37 5