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194_6_238532877 Dupes Run TOTOPOL

Structure Data

Name

194_6_238532877

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

22.679

UC volume (Å³)

5291.302

avg. TD₁₀

894

Lattice Parameters

22.423

12.152

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 33 56 86 120 167 219 277 327 379 477 573 629
VS T1	3.8_{2}.7_{2}.12_{4}.7_{2}.12_{4}
CS T2	1 4 9 17 31 53 81 107 146 201 246 304 388 468 532 598
VS T2	4.7_{2}.4.8.4.12_{5}
CS T3	1 4 7 14 28 42 64 94 128 184 228 268 338 410 486 574
VS T3	3.6.3.6.4.7_{2}
CS T4	1 4 9 18 30 48 70 103 146 201 242 292 368 448 520 589
VS T4	3.8.6.7.6.7
CS T5	1 4 12 24 37 54 76 122 173 205 255 326 389 449 529 634
VS T5	6_{2}.7_{2}.6_{2}.7_{2}.12.0
CS T6	1 4 7 14 30 55 83 115 156 204 256 324 402 464 521 622
VS T6	3.4.4.7_{2}.4.12_{4}

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_238532877_bgbmin.cif
# energy = 0.999999
#FD = 22.68 T-atoms/1000 Angstroms^3

_cell_length_a           22.4231
_cell_length_b           22.4231
_cell_length_c           12.1518
_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 0.43209 0.43845 0.11915
O O_11_1 0.44666 0.44666 0.00000
O O_11_2 0.50913 0.49087 0.14645
O O_12_1 0.39550 0.48618 0.10451
O O_12_2 0.36053 0.41025 -0.06970
Si Si2 0.34719 0.46628 0.00001
O O_23_1 0.27882 0.43973 0.05017
O O_25_1 0.51160 0.34887 0.11957
Si Si3 0.25571 0.37931 0.12965
O O_33_1 0.29567 0.39561 0.25000
O O_33_2 0.18139 0.36278 0.14842
O O_34_1 0.24426 0.31326 0.06303
Si Si4 0.19157 0.24512 0.12847
O O_44_1 0.19154 0.26867 0.25000
O O_44_2 0.10551 0.21103 0.09167
O O_46_1 0.24114 0.20672 0.14571
Si Si5 0.49032 0.35585 0.25000
O O_55_1 0.56059 0.43941 0.25000
O O_56_1 0.38708 0.30042 0.25000
Si Si6 0.29512 0.21985 0.25000
O O_66_1 0.30706 0.15353 0.25000

_iza_sc_Energy_eV_TO2 = 0.999999

_iza_sc_FrameworkDensity = 22.678640

_iza_sc_avgTD10 = 893.100

loop_
_iza_sc_CoordinationSequence
1 4 7 14 28 42 64 94 128 184 228 268 338 410 486 574 
1 4 9 18 30 48 70 103 146 201 242 292 368 448 520 589 
1 4 9 17 31 53 81 107 146 201 246 304 388 468 532 598 
1 4 7 14 30 55 83 115 156 204 256 324 402 464 521 622 
1 4 12 24 37 54 76 122 173 205 255 326 389 449 529 634 
1 4 10 21 33 56 86 120 167 219 277 327 379 477 573 629

loop_
_iza_sc_VertexSymbols
3.6.3.6.4.7_{2}
3.8.6.7.6.7
4.7_{2}.4.8.4.12_{5}
3.4.4.7_{2}.4.12_{4}
6_{2}.7_{2}.6_{2}.7_{2}.12.0
3.8_{2}.7_{2}.12_{4}.7_{2}.12_{4}

#MMJT_TO_anneal_parms 51 22.423130805 12.151813692 0.432091096 0.438453322 0.119149510 0.347189063 0.466277811 0.000009040 0.255706417 0.379310273 0.129648293 0.191565907 0.245116461 0.128467870 0.490324004 0.355851921 0.295119267 0.219851265 0.446662273 0.490867903 0.146450139 0.395498290 0.486176222 0.104512155 0.360528345 0.410248646 -0.069703819 0.278820908 0.439727544 0.050172562 0.511598910 0.348867185 0.119565719 0.295674247 0.395611635 0.362781384 0.148420013 0.244264023 0.313257789 0.063028159 0.191543076 0.268670605 0.211026004 0.091673268 0.241139276 0.206717534 0.145706366 0.439410200 0.387079317 0.300418158 0.153530051 0.999999294
# Graph Descriptor
# 194
# 6
# 0 0 0 0 10 10 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 1
# 1 0 2
# 1 7 4
# 2 26 2
# 2 35 2
# 2 0 3
# 3 26 3
# 3 35 3
# 3 0 5
# 4 15 4
# 4 0 5
# 5 18 5