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194_6_100857888 Dupes Run TOTOPOL

Structure Data

Name

194_6_100857888

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

20.399

UC volume (Å³)

7059.180

avg. TD₁₀

865

Lattice Parameters

24.377

13.717

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 52 74 105 144 183 226 277 337 408 483 550
VS T1	4.6.4.8_{3}.6_{3}.8
CS T2	1 4 9 18 32 49 72 101 131 170 224 282 336 390 451 525
VS T2	4.4.4.6.6.8_{3}
CS T3	1 4 9 18 34 57 84 116 158 207 254 298 346 406 483 568
VS T3	4.4.4.8_{3}.8_{3}.12
CS T4	1 4 10 20 33 49 70 96 128 171 226 282 340 409 477 537
VS T4	4.6.4.6.6_{2}.8_{4}
CS T5	1 4 10 21 36 52 70 95 131 178 233 294 359 422 479 535
VS T5	4.6.4.8_{5}.6.6
CS T6	1 4 10 21 36 55 85 125 163 198 239 293 361 429 488 557
VS T6	4.4.6.8.6_{4}.8

Topological Spheres data

D_i	D_f	D_sf
8.84	4.75	2.03

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100857888_bgbmin.cif
# energy = 0.224003
#FD = 20.40 T-atoms/1000 Angstroms^3

_cell_length_a           24.3772
_cell_length_b           24.3772
_cell_length_c           13.7169
_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 0.47687 0.40100 0.03140
O O_11_1 0.43472 0.43472 0.00000
O O_11_2 0.54308 0.45692 0.07586
O O_12_1 0.43655 0.35503 0.12281
O O_13_1 0.36322 0.49674 0.05330
Si Si2 0.37019 0.29017 0.14675
O O_22_1 0.37679 0.25912 0.25000
O O_24_1 0.30804 0.29784 0.15626
O O_25_1 0.35570 0.24720 0.05130
Si Si3 0.30673 0.47659 0.13792
O O_33_1 0.33403 0.50143 0.25000
O O_33_2 0.24579 0.49157 0.11536
O O_35_1 0.28643 0.40271 0.13593
Si Si4 0.23730 0.25153 0.11063
O O_44_1 0.24702 0.24702 0.00000
O O_45_1 0.19760 0.28477 0.11534
O O_46_1 0.19634 0.17957 0.14776
Si Si5 0.23421 0.35285 0.06522
O O_55_1 0.18900 0.37801 0.06610
Si Si6 0.12209 0.12166 0.14034
O O_66_1 0.10299 0.10309 0.25000
O O_66_2 0.07097 0.14194 0.09865
O O_66_3 0.11643 0.05822 0.08892

_iza_sc_Energy_eV_TO2 = 0.224003

_iza_sc_FrameworkDensity = 20.398983

_iza_sc_avgTD10 = 863.667

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 85 125 163 198 239 293 361 429 488 557 
1 4 10 20 34 52 74 105 144 183 226 277 337 408 483 550 
1 4 9 18 34 57 84 116 158 207 254 298 346 406 483 568 
1 4 10 20 33 49 70 96 128 171 226 282 340 409 477 537 
1 4 9 18 32 49 72 101 131 170 224 282 336 390 451 525 
1 4 10 21 36 52 70 95 131 178 233 294 359 422 479 535

loop_
_iza_sc_VertexSymbols
4.4.6.8.6_{4}.8
4.6.4.8_{3}.6_{3}.8
4.4.4.8_{3}.8_{3}.12
4.6.4.6.6_{2}.8_{4}
4.4.4.6.6.8_{3}
4.6.4.8_{5}.6.6

#MMJT_TO_anneal_parms 59 24.377180450 13.716913243 0.476871425 0.400995043 0.031402392 0.370186426 0.290171331 0.146746732 0.306726676 0.476587922 0.137917047 0.237295440 0.251527527 0.110634184 0.234212416 0.352853327 0.065215587 0.122094262 0.121663475 0.140343670 0.434721067 0.456924714 0.075858792 0.436551608 0.355031391 0.122811449 0.363216936 0.496741501 0.053295617 0.376789848 0.259121109 0.308037793 0.297843886 0.156264746 0.355700835 0.247201235 0.051300866 0.334027759 0.501426836 0.491572835 0.115359919 0.286433527 0.402705943 0.135933174 0.247023231 0.197597555 0.284773523 0.115339859 0.196341364 0.179565686 0.147755930 0.378006928 0.066100189 0.102985796 0.103088763 0.141944872 0.098651516 0.058215123 0.088918771 0.224002900
# 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 0 3
# 1 7 4
# 2 26 2
# 2 35 2
# 2 0 4
# 3 7 3
# 3 0 4
# 3 0 5
# 4 35 4
# 5 26 5
# 5 35 5
# 5 37 5