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194_6_103426816 Dupes Run TOTOPOL

Structure Data

Name

194_6_103426816

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

24.098

UC volume (Å³)

5975.686

avg. TD₁₀

997

Lattice Parameters

19.200

18.718

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 55 85 125 170 220 276 335 400 477 563 649
VS T1	4.5.4.6.8.8_{2}
CS T2	1 4 9 17 30 50 77 112 157 209 264 322 390 471 558 641
VS T2	4.6.4.6.4.8_{2}
CS T3	1 4 9 18 32 54 85 120 158 203 259 322 385 455 537 622
VS T3	4.4.4.8.6.6
CS T4	1 4 11 23 41 64 94 131 170 216 277 349 418 479 547 637
VS T4	4.6.5.8.5.8_{2}
CS T5	1 4 11 22 37 59 90 127 173 218 268 334 404 479 553 640
VS T5	4.5.6.6.6.8
CS T6	1 4 10 22 42 69 99 132 174 224 283 346 409 486 573 662
VS T6	4.5.4.6.8.8

Topological Spheres data

D_i	D_f	D_sf
5.29	2.30	1.69

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103426816_bgbmin.cif
# energy = 0.283053
#FD = 24.10 T-atoms/1000 Angstroms^3

_cell_length_a           19.2001
_cell_length_b           19.2001
_cell_length_c           18.7176
_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 0.37895 0.47515 0.00000
O O_11_1 0.43351 0.43351 0.00000
O O_11_2 0.43386 0.56614 0.03460
O O_12_1 0.29447 0.40445 0.03170
O O_13_1 0.36090 0.48980 -0.08771
Si Si2 0.23085 0.31865 0.06920
O O_22_1 0.14565 0.29130 0.03467
O O_24_1 0.23464 0.33457 0.15063
O O_25_1 0.24144 0.24012 0.06931
Si Si3 0.44537 0.30808 0.16379
O O_33_1 0.47980 0.34057 0.25000
O O_33_2 0.42870 0.21435 0.15533
O O_34_1 0.36341 0.31143 0.15619
Si Si4 0.32761 0.37223 0.16954
O O_44_1 0.33076 0.38139 0.25000
O O_46_1 0.37773 0.46557 0.14379
Si Si5 0.15504 0.15436 0.08036
O O_55_1 0.12870 0.12870 0.00000
O O_55_2 0.08188 0.16377 0.11818
O O_55_3 0.16731 0.08365 0.11752
Si Si6 0.33334 0.51912 0.16505
O O_66_1 0.32763 0.51861 0.25000
O O_66_2 0.38747 0.61253 0.14265
O O_66_3 0.24218 0.48435 0.13316

_iza_sc_Energy_eV_TO2 = 0.283053

_iza_sc_FrameworkDensity = 24.097659

_iza_sc_avgTD10 = 996.333

loop_
_iza_sc_CoordinationSequence
1 4 11 23 41 64 94 131 170 216 277 349 418 479 547 637 
1 4 11 22 37 59 90 127 173 218 268 334 404 479 553 640 
1 4 10 22 42 69 99 132 174 224 283 346 409 486 573 662 
1 4 10 21 36 55 85 125 170 220 276 335 400 477 563 649 
1 4 9 18 32 54 85 120 158 203 259 322 385 455 537 622 
1 4 9 17 30 50 77 112 157 209 264 322 390 471 558 641

loop_
_iza_sc_VertexSymbols
4.6.5.8.5.8_{2}
4.5.6.6.6.8
4.5.4.6.8.8
4.5.4.6.8.8_{2}
4.4.4.8.6.6
4.6.4.6.4.8_{2}

#MMJT_TO_anneal_parms 60 19.200080776 18.717631561 0.378949404 0.475154816 0.000000084 0.230845612 0.318647728 0.069198250 0.445370826 0.308076955 0.163793084 0.327606890 0.372229028 0.169541457 0.155042839 0.154363874 0.080362031 0.333341841 0.519121324 0.165046822 0.433509621 0.566144631 0.034596201 0.294467581 0.404453967 0.031696794 0.360901144 0.489801871 -0.087708653 0.291304319 0.034667203 0.234644048 0.334573726 0.150630104 0.241443190 0.240119285 0.069314511 0.479804353 0.340568390 0.214349406 0.155332259 0.363410458 0.311427343 0.156192527 0.330756798 0.381389551 0.377729581 0.465569849 0.143791554 0.128702428 0.163766814 0.118184623 0.083653941 0.117516620 0.327632989 0.518609741 0.612532354 0.142650379 0.484351731 0.133160668 0.283052520
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 3
# 1 0 4
# 2 26 2
# 2 37 2
# 2 0 3
# 3 26 3
# 3 0 5
# 4 7 4
# 4 35 4
# 4 37 4
# 5 26 5
# 5 34 5
# 5 35 5