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194_6_100397489 Dupes Run TOTOPOL

Structure Data

Name

194_6_100397489

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

24.297

UC volume (Å³)

5926.735

avg. TD₁₀

962

Lattice Parameters

20.252

16.687

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 43 72 114 159 197 236 291 367 452 531 604
VS T1	4.6.4.6.4.6
CS T2	1 4 9 17 29 46 70 102 142 188 240 303 378 457 529 594
VS T2	4.4.4.6.6.8_{3}
CS T3	1 4 10 20 35 58 90 123 159 212 275 336 396 463 543 637
VS T3	4.4.6.6.6.8_{2}
CS T4	1 4 9 20 40 63 90 127 169 217 273 328 388 468 564 659
VS T4	4.6.4.8.4.8
CS T5	1 4 10 22 40 61 87 121 160 208 274 344 401 460 536 624
VS T5	4.6.4.6.8_{2}.10_{13}
CS T6	1 4 11 23 40 64 92 129 180 230 279 340 414 498 580 654
VS T6	4.6.6.8_{2}.6.10_{8}

Topological Spheres data

D_i	D_f	D_sf
7.55	1.28	0.83

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100397489_bgbmin.cif
# energy = 0.294964
#FD = 24.30 T-atoms/1000 Angstroms^3

_cell_length_a           20.2515
_cell_length_b           20.2515
_cell_length_c           16.6867
_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 0.46155 0.38607 0.04466
O O_11_1 0.43751 0.43751 0.00000
O O_11_2 0.55905 0.44095 0.04502
O O_12_1 0.42150 0.38290 0.12939
O O_13_1 0.30130 0.41168 0.00220
Si Si2 0.37306 0.42386 0.16376
O O_22_1 0.40595 0.45269 0.25000
O O_23_1 0.28100 0.37501 0.16231
O O_24_1 0.38253 0.49530 0.11902
Si Si3 0.25208 0.34397 0.07276
O O_33_1 0.15793 0.31585 0.06738
O O_35_1 0.27992 0.27612 0.08351
Si Si4 0.33336 0.53314 0.15335
O O_44_1 0.32948 0.52724 0.25000
O O_44_2 0.37835 0.62165 0.12852
O O_44_3 0.24698 0.49396 0.11763
Si Si5 0.28021 0.21478 0.15725
O O_55_1 0.30629 0.24999 0.25000
O O_55_2 0.31453 0.15726 0.13245
O O_56_1 0.19402 0.16031 0.16128
Si Si6 0.13582 0.13531 0.08864
O O_66_1 0.16921 0.16921 0.00000
O O_66_2 0.08421 0.16841 0.11586
O O_66_3 0.08802 0.04401 0.08447

_iza_sc_Energy_eV_TO2 = 0.294964

_iza_sc_FrameworkDensity = 24.296588

_iza_sc_avgTD10 = 961.000

loop_
_iza_sc_CoordinationSequence
1 4 9 20 40 63 90 127 169 217 273 328 388 468 564 659 
1 4 10 20 35 58 90 123 159 212 275 336 396 463 543 637 
1 4 11 23 40 64 92 129 180 230 279 340 414 498 580 654 
1 4 9 16 26 43 72 114 159 197 236 291 367 452 531 604 
1 4 10 22 40 61 87 121 160 208 274 344 401 460 536 624 
1 4 9 17 29 46 70 102 142 188 240 303 378 457 529 594

loop_
_iza_sc_VertexSymbols
4.6.4.8.4.8
4.4.6.6.6.8_{2}
4.6.6.8_{2}.6.10_{8}
4.6.4.6.4.6
4.6.4.6.8_{2}.10_{13}
4.4.4.6.6.8_{3}

#MMJT_TO_anneal_parms 60 20.251526174 16.686722754 0.461551460 0.386074961 0.044659009 0.373056389 0.423860311 0.163761520 0.252077482 0.343965813 0.072762222 0.333360837 0.533137511 0.153345837 0.280211447 0.214783430 0.157252802 0.135820702 0.135313687 0.088643290 0.437509223 0.440950702 0.045022758 0.421501921 0.382895110 0.129385825 0.301304489 0.411679183 0.002200968 0.405950744 0.452685754 0.280997066 0.375009869 0.162305482 0.382532364 0.495303295 0.119018917 0.315851015 0.067381918 0.279923809 0.276124823 0.083510965 0.329476039 0.527244011 0.621654553 0.128524068 0.493958926 0.117629180 0.306290380 0.249992368 0.157264531 0.132447230 0.194018318 0.160305092 0.161277724 0.169207873 0.168414855 0.115864053 0.044010546 0.084467047 0.294963673
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 35 2
# 2 0 4
# 3 26 3
# 3 34 3
# 3 35 3
# 4 26 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5