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194_6_108071702 Dupes Run TOTOPOL

Structure Data

Name

194_6_108071702

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

18.904

UC volume (Å³)

7617.381

avg. TD₁₀

811

Lattice Parameters

18.925

24.559

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 18 32 53 74 97 131 172 210 258 315 367 418 483
VS T1	4.5.4.6.5_{2}.8
CS T2	1 4 10 18 30 50 76 101 124 160 213 265 312 366 424 482
VS T2	4.5.4.5_{2}.12.0
CS T3	1 4 11 22 36 53 74 104 142 185 227 266 313 375 448 522
VS T3	4.6_{2}.5.6.6.8
CS T4	1 4 11 22 35 52 73 102 142 182 220 265 315 369 435 515
VS T4	4.5.6.8_{3}.6.8_{4}
CS T5	1 4 10 19 32 49 72 100 128 169 217 255 299 362 425 485
VS T5	4.6_{2}.4.8.5.12
CS T6	1 4 9 17 29 46 68 94 126 165 209 256 305 356 411 476
VS T6	4.6.4.6_{2}.4.8

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_108071702_bgbmin.cif
# energy = 0.472725
#FD = 18.90 T-atoms/1000 Angstroms^3

_cell_length_a           18.9248
_cell_length_b           18.9248
_cell_length_c           24.5591
_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 0.47915 0.38326 0.00071
O O_11_1 0.43424 0.43424 0.00000
O O_11_2 0.56451 0.43549 0.03346
O O_12_1 0.49169 0.35826 -0.06051
O O_13_1 0.40966 0.30705 0.03195
Si Si2 0.33435 0.50503 0.12200
O O_22_1 0.41858 0.58142 0.14843
O O_22_2 0.26653 0.53305 0.11618
O O_24_1 0.29285 0.41737 0.16048
Si Si3 0.24057 0.32935 0.00000
O O_33_1 0.17773 0.35546 0.00729
O O_35_1 0.26285 0.33002 0.06020
O O_35_2 0.24746 0.20371 0.04210
Si Si4 0.27585 0.32626 0.18789
O O_44_1 0.31488 0.33256 0.25000
O O_45_1 0.28626 0.27612 0.13996
O O_46_1 0.19002 0.24874 0.18719
Si Si5 0.21728 0.24947 0.08674
O O_55_1 0.11457 0.22914 0.09134
Si Si6 0.14591 0.14782 0.18667
O O_66_1 0.13583 0.13493 0.25000
O O_66_2 0.05426 0.10851 0.16266
O O_66_3 0.19020 0.09510 0.16525

_iza_sc_Energy_eV_TO2 = 0.472725

_iza_sc_FrameworkDensity = 18.904060

_iza_sc_avgTD10 = 810.167

loop_
_iza_sc_CoordinationSequence
1 4 10 18 30 50 76 101 124 160 213 265 312 366 424 482 
1 4 11 22 36 53 74 104 142 185 227 266 313 375 448 522 
1 4 10 18 32 53 74 97 131 172 210 258 315 367 418 483 
1 4 11 22 35 52 73 102 142 182 220 265 315 369 435 515 
1 4 10 19 32 49 72 100 128 169 217 255 299 362 425 485 
1 4 9 17 29 46 68 94 126 165 209 256 305 356 411 476

loop_
_iza_sc_VertexSymbols
4.5.4.5_{2}.12.0
4.6_{2}.5.6.6.8
4.5.4.6.5_{2}.8
4.5.6.8_{3}.6.8_{4}
4.6_{2}.4.8.5.12
4.6.4.6_{2}.4.8

#MMJT_TO_anneal_parms 60 18.924837161 24.559101608 0.479151181 0.383259989 0.000709843 0.334353343 0.505034511 0.122000330 0.240570987 0.329348640 0.000004082 0.275854377 0.326261898 0.187889155 0.217282092 0.249472242 0.086738460 0.145912606 0.147823969 0.186669557 0.434238754 0.435489924 0.033463414 0.491689481 0.358264737 -0.060507955 0.409659935 0.307051606 0.031946460 0.581422835 0.148434400 0.533051179 0.116182430 0.292848719 0.417365712 0.160482349 0.355461440 0.007290610 0.262849128 0.330019866 0.060195833 0.247462244 0.203714809 0.042100915 0.314875817 0.332557977 0.286261583 0.276123044 0.139959542 0.190022921 0.248741536 0.187186065 0.229137022 0.091337292 0.135827517 0.134932892 0.108511228 0.162658280 0.095100503 0.165253443 0.472725069
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 7 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 0 3
# 2 35 2
# 2 0 4
# 2 7 4
# 3 26 3
# 3 0 4
# 3 0 5
# 4 35 4
# 5 26 5
# 5 35 5
# 5 37 5